diff --git a/docs/documentation/case.md b/docs/documentation/case.md index 259b0bed47..130663767d 100644 --- a/docs/documentation/case.md +++ b/docs/documentation/case.md @@ -581,6 +581,9 @@ See @ref equations "Equations" for the mathematical models these parameters cont | `t_save` | Real | Time duration between data output | | `t_stop` | Real | Simulation stop time | | `surface_tension` | Logical | Activate surface tension | +| `sigma_model` | Integer | Surface tension model: 0 constant, 1 linear in temperature | +| `sigma_T_ref` | Real | Reference temperature of the linear sigma(T) model | +| `sigma_dTdT` | Real | Slope dsigma/dT of the linear sigma(T) model | | `viscous` | Logical | Activate viscosity | | `hypoelasticity` | Logical | Activate hypoelasticity* | | `riemann_hypo_ADC` | Logical | Enable hypo anti-diffusion correction for HLLC/HLLD (default F) | @@ -687,6 +690,8 @@ This option requires `weno_Re_flux` to be true because cell boundary values are - `surface_tension` activates surface tension when set to ``'T'``. Requires `sigma` to be set and `num_fluids`. The color function in each patch should be assigned such that `patch_icpp(i)%%cf_val = 1` in patches where `patch_icpp(i)%%alpha = 1 - eps` and `patch_icpp(i)%%cf_val = 0` in patches where `patch_icpp(i)%%alpha = eps`. +- `sigma_model` selects the surface tension coefficient. With `sigma_model = 0` (default) it is the constant `sigma`. With `sigma_model = 1` it follows the linear thermal Marangoni model \f$\sigma(T) = \sigma + (\mathrm{d}\sigma/\mathrm{d}T)\,(T - T_\mathrm{ref})\f$, where `sigma_dTdT` (typically negative) and `sigma_T_ref` must be set. The temperature is the one Fourier heat conduction computes, so at least one fluid needs `fluid_pp(i)%%k_therm > 0` (and therefore `fluid_pp(i)%%cv > 0`). The tangential Marangoni force comes from the spatial variation of the capillary stress tensor; no separate source term is added. The model is only physical while \f$\sigma(T) > 0\f$, which holds whenever \f$|T - T_\mathrm{ref}| < \sigma/|\mathrm{d}\sigma/\mathrm{d}T|\f$. + - `viscous` activates viscosity when set to ``'T'``. Requires `Re(1)` and `Re(2)` to be set. - `hypoelasticity` activates elastic stress calculations for fluid-solid interactions. Requires `G` to be set in `fluid_pp`, and `fd_order` to be set (1, 2, or 4). Compatible with HLL (`riemann_solver = 1`), HLLC (`riemann_solver = 2`), and HLLD (`riemann_solver = 4`). The Riemann solver choice determines how the elastic stress source term \f$\mathbf{S}^e\f$ is discretized: diff --git a/examples/2D_thermocapillary_migration/.gitignore b/examples/2D_thermocapillary_migration/.gitignore new file mode 100644 index 0000000000..be4b366370 --- /dev/null +++ b/examples/2D_thermocapillary_migration/.gitignore @@ -0,0 +1,14 @@ +# Simulation output (large; reproducible via run.py) +runs/ +__pycache__/ +*.pyc +# In-place output of the quick-start run (./mfc.sh run .../case.py from this directory) +restart_data/ +D/ +silo_hdf5/ +viz/ +*.inp +*.dat +MFC.out +MFC.sh +run_time.inf diff --git a/examples/2D_thermocapillary_migration/README.md b/examples/2D_thermocapillary_migration/README.md new file mode 100644 index 0000000000..0912a8c9d0 --- /dev/null +++ b/examples/2D_thermocapillary_migration/README.md @@ -0,0 +1,72 @@ +# Thermocapillary droplet migration — σ(T) validation against Samareh et al. (2014) + +Validation of temperature-dependent surface tension (`sigma_model = 1`, linear σ(T)) against the +thermocapillary-migration benchmarks of + +> B. Samareh, J. Mostaghimi, C. Moreau, "Thermocapillary migration of a deformable droplet," +> *Int. J. Heat Mass Transfer* 73 (2014) 616–626. + +A drop in an imposed linear temperature field sees a surface-tension gradient along its interface +(σ falls as T rises, dσ/dT < 0). The resulting tangential Marangoni stress drags interfacial fluid +hot→cold and, by reaction, the drop migrates toward the hot wall. + + + +This example covers the two σ(T)-only Samareh cases (§4.1.1 and §4.1.2). The large-Marangoni case +(§4.2) also needs temperature-dependent viscosity and is not included. + +| | Samareh scenario | Regime | Figure | Reference | +|---|---|---|---|---| +| TC1 (`case_Ma_0p001.py`) | Zero Marangoni number (§4.1.1) | Ma → 0 | Fig 5 (2D cylinder) | plateau v_t/v_YGB ≈ 0.80 | +| TC2 (`case_Ma_20.py`) | Low Marangoni, Nas & Tryggvason (§4.1.2) | Re = 5, Ma = 20, Ca = 0.0167 | Fig 7 | peak U* ≈ 0.13 | + +## Setup + +`sigma_model = 1` evaluates σ(T) = `sigma` + `sigma_dTdT`·(T − `sigma_T_ref`) per cell and averages +it to each face of the capillary flux, so the tangential variation of σ along the interface is the +Marangoni stress. T is the conduction temperature, so the model requires `fluid_pp(i)%k_therm > 0`. + +MFC is compressible: at uniform pressure the EOS gives T = (p+p∞)/((γ−1)ρcv), so the linear T(y) is +imposed through the density initial condition, ρ(y) ∝ 1/T(y). The drop is painted inside a single +full-box analytic patch so T is continuous across the interface. Bulk conduction and isothermal +slip walls (`bc_y = -15`, `isothermal_in/out`) then hold the imposed gradient against the drop's own +advection. + +## Results + +Measured with `measure.py` at 64 cells across the box (Intel ifx, CPU, `--case-optimization`): + +| | Cells per D | Measured | Reference | Wall time | +|---|---|---|---|---| +| TC1 | 12.8 | plateau v_t/v_YGB = 0.857 at t/t_r = 0.6, 0.876 at t/t_r = 2 | ≈ 0.80 | 3.7 h on 6 ranks | +| TC2 | 32 | peak U* = 0.134 at t* = 3.7 | ≈ 0.13 | 18.5 min on 8 ranks | + +TC1 settles 7% above the reference and then creeps up slowly (+0.005 per t_r over the last t_r); +finer TC1 grids were not run for this table. In TC2 the drop rises toward the hot wall and U* decays +steadily after the peak, reaching 0.071 at t* = 15 when the run ends; the late-time value is not +converged. + +## Caveats + +- Compressible acoustics. The closed box rings (the unbalanced t = 0 Laplace jump excites the + vertical acoustic standing wave). Read the migration velocity as the mean of the oscillation. + Samareh's incompressible solver has no acoustics. +- Small Ma is expensive. TC1 approaches Samareh's Ma = 0 (frozen-T) limit through a large thermal + diffusivity, so its time step is conduction-limited (dt ∝ Ma). +- Distinct-fluid finite Ma is qualitative. In TC2 each fluid's absolute density stratifies as ~1/T + (a compressibility artifact absent in the incompressible reference), so the exact peak is + fidelity-limited; TC1's identical fluids avoid this. + +## Reproducing + +```bash +# One case in place. Output lands beside the case files and measure.py reads every snapshot in +# restart_data/, so delete restart_data/ before running the other case here. +# --case-optimization is roughly 10x faster. +./mfc.sh run examples/2D_thermocapillary_migration/case_Ma_20.py -n 8 --case-optimization +python3 examples/2D_thermocapillary_migration/measure.py examples/2D_thermocapillary_migration fig7 + +# Grid sweeps into runs///, summarized in runs/*.json +python3 examples/2D_thermocapillary_migration/run.py fig5 # TC1, 64/128/256 cells across +python3 examples/2D_thermocapillary_migration/run.py fig7 # TC2, 64/128 cells across +``` diff --git a/examples/2D_thermocapillary_migration/case_Ma_0p001.py b/examples/2D_thermocapillary_migration/case_Ma_0p001.py new file mode 100644 index 0000000000..5e4ef29ea8 --- /dev/null +++ b/examples/2D_thermocapillary_migration/case_Ma_0p001.py @@ -0,0 +1,175 @@ +#!/usr/bin/env python3 +# Thermocapillary migration of a 2D drop in the near-zero-Marangoni limit -- Samareh, Mostaghimi & +# Moreau, Int. J. Heat Mass Transfer 73 (2014) 616-626, Sec. 4.1.1 / Fig. 5. The temperature field is +# imposed through density (rho = rho_coeff/T at uniform p, recovered from the EOS); a large thermal +# conductivity (small Marangoni number Ma) + isothermal gradient walls then hold T near the imposed +# linear profile against the drop's own advection. As Ma -> 0 this approaches Samareh's invariant-T +# limit (v_t / v_YGB ~ 0.80). Ma is very small here (deep limit), so dt is conduction-limited +# (dt ~ Ma) and the run is long -- coarse grids only are practical. +# +# MFC is compressible, so a temperature gradient IS a density gradient: at uniform pressure the EOS +# gives T = (p+p_inf)/((gam-1)*rho*cv), so rho(y) = rho_coeff/T(y) encodes the imposed field. Both +# fluids are identical, so one analytic patch (shared smooth circle eta(x,y) driving color, the +# Laplace pressure jump, and density together) makes the recovered T exactly linear everywhere -- +# drop included. T is shifted up by T0 = 10 (Samareh's T0 = 0) to keep rho positive; only gradT and +# sigma_T (which set v_YGB) are physical. + +import json + +# Marangoni number: the small-Ma realization of Samareh's Ma = 0 limit (smaller -> closer to invariant T) +Ma = 0.001 + +# Geometry: D = 1 drop, 5D wide x 7.5D tall box; drop 1.5D above the cold floor, rise axis = y +D = 1.0 +r = D / 2.0 +W = 5.0 * D +Ly = 7.5 * D +y_drop = -Ly / 2.0 + 1.5 * D + +Nx = 64 # cells across the box width (Samareh used 64, 128, 256) +dx = W / Nx +Ny = round(Ly / dx) + +# Stiffened-gas EOS: two identical fluids (gamma = 2); low-Mach, c ~ 20 at rho = 0.2 +gam = 2.0 +p_inf, p0 = 32.0, 8.0 +mu = 0.1 # dynamic viscosity of both phases (MFC takes Re = 1/mu) + +# Imposed linear field T(y) = T0 + gradT*y, encoded as rho(y) = rho_coeff/T(y) at uniform p0 +T0 = 10.0 +gradT = 2.0 / 15.0 # |dT/dy| = 0.1333 (Samareh) +sigma0 = 0.1 +sigma_T = -0.1 # dsigma/dT +G = abs(sigma_T * gradT) # Marangoni stress scale = 0.013333 +rho_drop = 0.2 # Samareh: rho_d = rho_b = 0.2 (density at the drop's reference temperature T0) +rho_coeff = rho_drop * T0 +cv = (p0 + p_inf) / ((gam - 1.0) * rho_coeff) # closes the EOS so rho(T0) = rho_drop +T_ref = T0 + gradT * y_drop # sigma = sigma0 at the drop's initial position + +# Conduction properties from Ma: smaller Ma = larger diffusivity = T held closer to the gradient. +# k = alpha*rho*cp at the reference state; the local diffusivity k/(rho*cp) varies mildly with rho. +alpha_b = G * r**2 / (mu * Ma) # bulk thermal diffusivity +cp = gam * cv +k_b = alpha_b * rho_drop * cp # bulk conductivity + +eps = 1.0e-9 # trace volume fraction of the (identical) second phase + +# One smooth circle profile eta(x,y) -- ~1 in the drop, ~0 outside -- drives the color field, the +# Laplace pressure jump, AND the density together, so the EOS-recovered T is the imposed linear field +# everywhere (drop included): rho tracks p so the (p+p_inf) factors cancel. A single patch => no +# analytic-density leak across patches. Hardcode the drop center/radius as decimals (`r` is a reserved +# IC-expression name). +xc_d, yc_d, r_d = 0.0, y_drop, r +w_if = 0.75 * dx # interface half-width (~3-cell transition) +laplace = sigma0 / r # Laplace pressure jump sigma/r +dist = f"sqrt((x - ({xc_d:.9f}))**2 + (y - ({yc_d:.9f}))**2)" +eta = f"0.5*(1.0 - tanh(({dist} - {r_d:.9f})/{w_if:.9f}))" +cf_expr = f"({eta})" +pres_expr = f"{p0:.9f} + {laplace:.9f}*({eta})" +rho_num = (1.0 - eps) * rho_coeff +rho_expr = f"{rho_num:.9f}*({p0 + p_inf:.9f} + {laplace:.9f}*({eta}))/({p0 + p_inf:.9f}*({T0} + {gradT:.9f}*y))" + + +def T_of_y(y): + return T0 + gradT * y + + +# Time stepping: min(acoustic CFL, explicit-conduction limit). Small Ma => conduction-limited dt. +rho_min = rho_coeff / (T0 + gradT * Ly / 2.0) # hot wall: lowest density, max sound speed +c_max = (gam * (p0 + p_inf) / rho_min) ** 0.5 +t_r = mu / G # capillary-thermal time = 7.5 +mydt = 0.35 * dx / c_max +mydt = min(mydt, 0.35 * dx**2 / (4.0 * alpha_b)) # 2D explicit diffusion number +t_step_stop = round(2.0 * t_r / mydt) # 2 capillary-thermal times (the conduction-sweep window) +t_step_save = max(1, t_step_stop // 80) + +# Configuration case dictionary +data = { + # Logistics + "run_time_info": "T", + # Computational Domain + "x_domain%beg": -W / 2, + "x_domain%end": W / 2, + "y_domain%beg": -Ly / 2, + "y_domain%end": Ly / 2, + "m": Nx - 1, + "n": Ny - 1, + "p": 0, + "cyl_coord": "F", + "dt": mydt, + "t_step_start": 0, + "t_step_stop": t_step_stop, + "t_step_save": t_step_save, + # Simulation Algorithm + "model_eqns": 3, + "alt_soundspeed": "F", + "mixture_err": "T", + "mpp_lim": "F", + "time_stepper": 3, + "weno_order": 5, + "weno_eps": 1e-16, + "mapped_weno": "T", + "null_weights": "F", + "mp_weno": "T", + "weno_avg": "T", + "weno_Re_flux": "T", + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + # Free-slip box (Samareh): reflective side walls, slip walls on y (isothermal walls require -15/-16) + "bc_x%beg": -2, + "bc_x%end": -2, + "bc_y%beg": -15, + "bc_y%end": -15, + "num_patches": 1, + "num_fluids": 2, + # Physics: viscosity + temperature-dependent surface tension sigma(T); k_therm > 0 enables conduction + "viscous": "T", + "surface_tension": "T", + "sigma": sigma0, + "sigma_model": 1, + "sigma_T_ref": T_ref, + "sigma_dTdT": sigma_T, + # Database Structure Parameters + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "cons_vars_wrt": "T", + "cf_wrt": "T", + "parallel_io": "T", + # Fluid 1 (continuous phase) + "fluid_pp(1)%gamma": 1.0 / (gam - 1.0), + "fluid_pp(1)%pi_inf": gam * p_inf / (gam - 1.0), + "fluid_pp(1)%cv": cv, + "fluid_pp(1)%Re(1)": 1.0 / mu, + "fluid_pp(1)%k_therm": k_b, + # Fluid 2 (identical properties) + "fluid_pp(2)%gamma": 1.0 / (gam - 1.0), + "fluid_pp(2)%pi_inf": gam * p_inf / (gam - 1.0), + "fluid_pp(2)%cv": cv, + "fluid_pp(2)%Re(1)": 1.0 / mu, + "fluid_pp(2)%k_therm": k_b, + # Single patch over the whole box. The drop lives entirely in the analytic profiles: cf, pres, + # and alpha_rho all share the one eta(x,y) above, so rho tracks the (jump-carrying) pressure and + # the EOS-recovered T is exactly the imposed linear field everywhere -- drop included, no bump. + "patch_icpp(1)%geometry": 3, + "patch_icpp(1)%x_centroid": 0.0, + "patch_icpp(1)%y_centroid": 0.0, + "patch_icpp(1)%length_x": W, + "patch_icpp(1)%length_y": Ly, + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%vel(2)": 0.0, + "patch_icpp(1)%pres": pres_expr, + "patch_icpp(1)%alpha_rho(1)": rho_expr, + "patch_icpp(1)%alpha_rho(2)": eps, + "patch_icpp(1)%alpha(1)": 1.0 - eps, + "patch_icpp(1)%alpha(2)": eps, + "patch_icpp(1)%cf_val": cf_expr, + # Isothermal Dirichlet gradient walls pin T to the imposed gradient (cold floor / hot ceiling) + "bc_y%isothermal_in": "T", + "bc_y%isothermal_out": "T", + "bc_y%Twall_in": T_of_y(-Ly / 2), + "bc_y%Twall_out": T_of_y(Ly / 2), +} + +print(json.dumps(data)) diff --git a/examples/2D_thermocapillary_migration/case_Ma_20.py b/examples/2D_thermocapillary_migration/case_Ma_20.py new file mode 100644 index 0000000000..fea9235fbb --- /dev/null +++ b/examples/2D_thermocapillary_migration/case_Ma_20.py @@ -0,0 +1,212 @@ +#!/usr/bin/env python3 +# Thermocapillary migration of a 2D drop at finite Marangoni number -- Samareh, Mostaghimi & Moreau, +# Int. J. Heat Mass Transfer 73 (2014) 616-626, Sec. 4.1.2 / Fig. 7 (test case of Nas & Tryggvason). +# A drop of diameter D = 1 starts 1D above the cold floor of a 2D x 4D slip-wall box. With Ma finite +# the energy equation is coupled: the drop's motion distorts the temperature field, a thermal +# boundary layer forms at the interface, and sigma responds to the evolving local T. Drop and bulk +# are genuinely DIFFERENT fluids (all material properties at ratio 0.5). Non-dimensional targets: +# Re = 5, Ma = 20, Ca = 0.01666; Samareh's migration velocity U* = U/U_r peaks near 0.13 at t*~5. +# +# TEMPERATURE WITH DISTINCT FLUIDS (compressible code, incompressible reference). +# MFC is compressible: at the low migration Mach here, pressure is ~uniform and the EOS locks +# T = (p+p_inf)/((gam-1)*rho*cv), so a temperature gradient is a density gradient. With two distinct +# fluids we impose T(y) by a PER-FLUID density proxy: each pure-fluid density absorbs the field, +# rho_i(x,y) = (p + p_inf_i)/((gam-1)*cv_i*T(y)). +# The fluid-to-fluid density RATIO is then height-independent (T(y) cancels), so the prescribed +# Nas-Tryggvason ratio 0.5 is preserved by tuning the per-fluid stiffening p_inf_i; and the MIXTURE +# EOS recovers exactly T_mix(y) = T(y) across the interface (the volume fractions cancel) -- no jump. +# Bulk conduction + isothermal gradient walls then sustain the field against the drop's advection. +# Honest caveat: each fluid's ABSOLUTE density stratifies as ~1/T (a compressibility artifact absent +# in Samareh's incompressible solver; magnitude ~ dT/T, shrunk by the T_base offset). So the peak +# matches Fig 7 only qualitatively; the overshoot-then-settle shape is the validation target. + +import json + +# Non-dimensional targets (Samareh Fig. 7) +Re = 5.0 +Ma = 20.0 +Ca = 0.01666 +prop_ratio = 0.5 # droplet / bulk material-property ratio (rho, mu, cv, k all at 0.5) + +# Geometry: D = 1 drop in a 2D wide x 4D tall box; drop 1D above the cold floor, gradient axis = y +D = 1.0 +r = D / 2.0 +Wx = 2.0 * D +Hy = 4.0 * D +y_bottom = -Hy / 2.0 +y_drop = y_bottom + 1.0 * D + +Nx = 64 # cells across the box width (Samareh used 64, 128) +dx = Wx / Nx +Ny = round(Hy / dx) + +# Bulk reference scales (arbitrary; only Re, Ma, Ca are physical) +rho_b = 1.0 +mu_b = 0.02 +gam = 2.0 + +# Invert the non-dimensional numbers for the physical surface-tension and conduction properties +G = Re * mu_b**2 / (rho_b * r**2) # |sigma_T*gradT| = 0.008 +gradT = 1.0 / Hy # T runs 1 (cold) .. 2 (hot) across the box height = 0.25 +sigma_T = -G / gradT # dsigma/dT < 0 = -0.032 +sigma0 = G * r / Ca # surface tension at T_ref ~ 0.240 +alpha_b = G * r**2 / (mu_b * Ma) # bulk thermal diffusivity = 0.005 + +# Imposed field T(y) = T_base + gradT*(y - y_bottom). T_base > 0 keeps rho positive and the +# isothermal-wall validator happy; a larger offset reduces the ~1/T compressibility stratification. +T_base = 1.0 + + +def T_of_y(y): + return T_base + gradT * (y - y_bottom) + + +T_ref = T_of_y(y_drop) # sigma = sigma0 at the drop's initial position; T_ref = 1.25 + +# Stiffened-gas EOS, bulk fluid. Pick a reference sound speed (low migration Mach ~ U_r/c) and +# background pressure (well above the Laplace jump sigma0/r); the stiffening and cv then close the +# EOS so the bulk density is rho_b at (p0, T_ref). +c_ref = 15.0 +p0 = 5.0 +p_inf_b = c_ref**2 * rho_b / gam - p0 # bulk stiffening +cv_b = (p0 + p_inf_b) / ((gam - 1.0) * rho_b * T_ref) +cp_b = gam * cv_b +k_b = alpha_b * rho_b * cp_b # bulk conductivity + +# Droplet = prop_ratio * bulk for every material property. The EOS stiffening p_inf_d follows so the +# drop density is rho_d at (p0, T_ref): p0+p_inf_d = prop_ratio^2*(p0+p_inf_b) -> ratio rho_d/rho_b = 0.5. +rho_d = prop_ratio * rho_b +mu_d = prop_ratio * mu_b +cv_d = prop_ratio * cv_b +k_d = prop_ratio * k_b +p_inf_d = (gam - 1.0) * rho_d * cv_d * T_ref - p0 + +U_r = G * r / mu_b # Marangoni velocity scale = 0.2 +t_r = mu_b / G # capillary-thermal time = 2.5 + +# Time stepping: min(acoustic CFL, explicit-conduction limit). Density is lowest (sound speed +# highest) at the hot wall, where rho ~ rho_ref*T_ref/T_hot. +T_hot = T_of_y(Hy / 2.0) +rho_hot_min = prop_ratio * rho_b * T_ref / T_hot # drop fluid at the hot wall: global density min +c_max = (gam * (p0 + p_inf_d) / rho_hot_min) ** 0.5 +alpha_d = k_d / (rho_d * cp_b * prop_ratio) # = k_d/(rho_d*cp_d), the fastest-diffusing phase +alpha_max = max(alpha_b, alpha_d) +mydt = 0.35 * dx / c_max +mydt = min(mydt, 0.35 * dx**2 / (4.0 * alpha_max)) +t_step_stop = round(15.0 * t_r / mydt) # 15 capillary-thermal times +t_step_save = max(1, t_step_stop // 100) + +# One analytic patch over the whole box (a second patch's analytic density would leak globally). The +# smooth circle eta(x,y) ~ 1 in the drop / 0 outside drives the color, the volume-fraction split, the +# Laplace pressure jump, and BOTH per-fluid densities together. Hardcode the drop center/radius as +# decimals (`r` and `eps` are reserved IC-expression names). +xc_d, yc_d, r_d = 0.0, y_drop, r +w_if = 0.75 * dx # interface half-width (~3-cell transition) +laplace = sigma0 / r # Laplace pressure jump sigma/r +dist = f"sqrt((x - ({xc_d:.9f}))**2 + (y - ({yc_d:.9f}))**2)" +eta = f"0.5*(1.0 - tanh(({dist} - {r_d:.9f})/{w_if:.9f}))" +Texpr = f"({T_base:.9f} + {gradT:.9f}*(y - ({y_bottom:.9f})))" +pres_expr = f"({p0:.9f} + {laplace:.9f}*({eta}))" +# volume fractions: drop = eta, bulk = 1 - eta, both floored at a trace eps_vf so no phase is ever +# exactly empty (pressure relaxation rejects a cell holding volume fraction but no mass) +eps_vf = 1.0e-9 +alpha2_expr = f"({eps_vf!r} + (1.0 - 2.0*{eps_vf!r})*({eta}))" +alpha1_expr = f"(1.0 - {alpha2_expr})" +# partial densities: alpha_i * rho_i, with rho_i = (p + p_inf_i)/((gam-1)*cv_i*T(y)) +cb = (gam - 1.0) * cv_b +cd = (gam - 1.0) * cv_d +arho1_expr = f"{alpha1_expr}*({pres_expr} + {p_inf_b:.9f})/({cb:.9f}*{Texpr})" +arho2_expr = f"{alpha2_expr}*({pres_expr} + {p_inf_d:.9f})/({cd:.9f}*{Texpr})" +cf_expr = f"({eta})" + +# Configuration case dictionary +data = { + # Logistics + "run_time_info": "T", + # Computational Domain + "x_domain%beg": -Wx / 2, + "x_domain%end": Wx / 2, + "y_domain%beg": -Hy / 2, + "y_domain%end": Hy / 2, + "m": Nx - 1, + "n": Ny - 1, + "p": 0, + "cyl_coord": "F", + "dt": mydt, + "t_step_start": 0, + "t_step_stop": t_step_stop, + "t_step_save": t_step_save, + # Simulation Algorithm + "model_eqns": 3, + "alt_soundspeed": "F", + "mixture_err": "T", + "mpp_lim": "T", + "time_stepper": 3, + "weno_order": 5, + "weno_eps": 1e-16, + "mapped_weno": "T", + "null_weights": "F", + "mp_weno": "T", + "weno_avg": "T", + "weno_Re_flux": "T", + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + # Closed free-slip box (Samareh / Nas & Tryggvason): reflective side walls, slip walls on y + # (isothermal walls require -15/-16) + "bc_x%beg": -2, + "bc_x%end": -2, + "bc_y%beg": -15, + "bc_y%end": -15, + "num_patches": 1, + "num_fluids": 2, + # Physics: viscosity + temperature-dependent surface tension sigma(T); k_therm > 0 enables conduction + "viscous": "T", + "surface_tension": "T", + "sigma": sigma0, + "sigma_model": 1, + "sigma_T_ref": T_ref, + "sigma_dTdT": sigma_T, + # Database Structure Parameters + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "cons_vars_wrt": "T", + "cf_wrt": "T", + "parallel_io": "T", + # Fluid 1 (bulk) + "fluid_pp(1)%gamma": 1.0 / (gam - 1.0), + "fluid_pp(1)%pi_inf": gam * p_inf_b / (gam - 1.0), + "fluid_pp(1)%cv": cv_b, + "fluid_pp(1)%Re(1)": 1.0 / mu_b, + "fluid_pp(1)%k_therm": k_b, + # Fluid 2 (droplet), all material properties at prop_ratio * bulk; stiffening keeps rho_d/rho_b = 0.5 + "fluid_pp(2)%gamma": 1.0 / (gam - 1.0), + "fluid_pp(2)%pi_inf": gam * p_inf_d / (gam - 1.0), + "fluid_pp(2)%cv": cv_d, + "fluid_pp(2)%Re(1)": 1.0 / mu_d, + "fluid_pp(2)%k_therm": k_d, + # Single analytic patch: the drop lives entirely in eta(x,y). Color, volume fractions, pressure, + # and both per-fluid densities all share it, so the mixture EOS recovers the linear T(y) exactly + # (drop included) while the distinct fluid-to-fluid density ratio (0.5) is preserved. + "patch_icpp(1)%geometry": 3, + "patch_icpp(1)%x_centroid": 0.0, + "patch_icpp(1)%y_centroid": 0.0, + "patch_icpp(1)%length_x": Wx, + "patch_icpp(1)%length_y": Hy, + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%vel(2)": 0.0, + "patch_icpp(1)%pres": pres_expr, + "patch_icpp(1)%alpha_rho(1)": arho1_expr, + "patch_icpp(1)%alpha_rho(2)": arho2_expr, + "patch_icpp(1)%alpha(1)": alpha1_expr, + "patch_icpp(1)%alpha(2)": alpha2_expr, + "patch_icpp(1)%cf_val": cf_expr, + # Isothermal Dirichlet gradient walls pin T to the imposed gradient (cold floor / hot ceiling) + "bc_y%isothermal_in": "T", + "bc_y%isothermal_out": "T", + "bc_y%Twall_in": T_of_y(-Hy / 2), + "bc_y%Twall_out": T_of_y(Hy / 2), +} + +print(json.dumps(data)) diff --git a/examples/2D_thermocapillary_migration/measure.py b/examples/2D_thermocapillary_migration/measure.py new file mode 100644 index 0000000000..66593d483f --- /dev/null +++ b/examples/2D_thermocapillary_migration/measure.py @@ -0,0 +1,273 @@ +#!/usr/bin/env python3 +"""Measure a thermocapillary drop's rise from MFC restart data, for both validation cases. + +One tool, two reporting modes (auto-detected from the domain, or forced with a 2nd argument): + + fig5 (case_Ma_0p001.py, Samareh Sec 4.1.1 / Fig 5) -- v/v_YGB vs t/t_r. The drop rises in +y and is + tracked by its color function. In the slip-wall box (Samareh's geometry, default) the box is + the rest frame, so the lab-frame rise velocity is the measure; in an open box we report the + drift-corrected U = u_drop - u_far. Reports the terminal velocity (post-overshoot minimum + of the smoothed curve), the overshoot peak, the endpoint, and the late-time drift slope. + Compare against Samareh 2D ~ 0.80. + fig7 (case_Ma_20.py, Sec 4.1.2 / Fig 7, Nas & Tryggvason) -- U*=U/U_r vs t*=t/t_r, with + U_r=|sigma_T gradT| r0/mu_b and t_r=mu_b/|sigma_T gradT|. Reports the overshoot peak and the + terminal (final-t_r-window) value. Compare the peak against ~0.13. + +Mode auto-detection uses the rise-axis extent Ly: fig5 is Ly=7.5D, fig7 is Ly=4D. Pass +fig5|fig7 as the 2nd argument to override. + +All run-dependent constants come from simulation.inp / pre_process.inp so this can't silently +disagree with the data. The conserved-variable layout is (model_eqns=3, num_fluids=2, +surface_tension): index 0,1 = partial densities, 3 = y-momentum, and the color function is the last +conserved variable. + +Usage: python3 measure.py [case_dir] [fig5|fig7] +Writes: /viz/*.png and prints a JSON summary line (tag: RESULT_JSON). +""" + +import glob +import json +import os +import re +import sys + +import matplotlib + +matplotlib.use("Agg") +import matplotlib.pyplot as plt +import numpy as np + +case_dir = sys.argv[1] if len(sys.argv) > 1 else os.path.dirname(os.path.abspath(__file__)) +mode_arg = sys.argv[2].lower() if len(sys.argv) > 2 else None + +R = 0.5 # droplet radius (D = 1) + + +def read_namelist(path): + """Parse a Fortran namelist file's plain "name = value" lines into a dict (lowercase keys).""" + out = {} + with open(path) as fh: + for line in fh: + if "=" in line: + name, value = line.split("=", 1) + out[name.strip().lower()] = value.strip().rstrip(",") + return out + + +params = read_namelist(os.path.join(case_dir, "simulation.inp")) +patches = read_namelist(os.path.join(case_dir, "pre_process.inp")) + + +def param(name, src=params): + """Look up a parameter by name and return it as a float.""" + return float(src[name.lower()]) + + +nx = int(param("m")) + 1 # box-width cells (x) +ny = int(param("n")) + 1 # rise-axis cells (y) +nz = int(param("p")) + 1 # short-axis cells (z); 1 in 2D +dt = param("dt") +Wx = param("x_domain%end", patches) - param("x_domain%beg", patches) # box width +Ly = param("y_domain%end", patches) - param("y_domain%beg", patches) # rise-axis extent +dim = 3 if int(param("p")) > 0 else 2 + +# Mode: explicit 2nd arg, else auto-detect from the rise-axis extent. +if mode_arg in ("fig5", "fig7"): + mode = mode_arg +elif Ly > 6.0: + mode = "fig5" # 7.5D box +else: + mode = "fig7" # 4D box + +restart_dir = os.path.join(case_dir, "restart_data") +# Cell-center y positions from the boundary file (last ny+1 boundaries are the interior). +yb = np.fromfile(os.path.join(restart_dir, "lustre_y_cb.dat"), np.float64)[-(ny + 1) :] +y = 0.5 * (yb[:-1] + yb[1:]) # shape (ny,) + +steps = sorted(int(m.group(1)) for f in glob.glob(os.path.join(restart_dir, "lustre_*.dat")) if (m := re.search(r"lustre_(\d+)\.dat$", f))) +if not steps: + sys.exit(f"no lustre_.dat snapshots in {restart_dir!r} -- run the case first") + +cells = nx * ny * nz +nvars = np.fromfile(os.path.join(restart_dir, f"lustre_{steps[0]}.dat"), np.float64).size // cells +c_idx = nvars - 1 # color function is the last conserved variable + + +def field(snapshot, i): + """Variable i of a snapshot, reshaped to (nz, ny, nx) -- x is MFC's fast (innermost) index.""" + return snapshot[i * cells : (i + 1) * cells].reshape(nz, ny, nx) + + +# Shared core: walk the snapshots, building color-weighted time series. Identical math in 2D/3D. +yb3 = y[None, :, None] # broadcast y over (nz, ny, nx) +times, y_centroid, u_lab, u_far, rho_drop_t = [], [], [], [], [] +for s in steps: + snap = np.fromfile(os.path.join(restart_dir, f"lustre_{s}.dat"), np.float64) + rho = field(snap, 0) + field(snap, 1) # total density (sum of partial densities) + vy = field(snap, 3) / rho # rise (y) velocity + c = np.clip(field(snap, c_idx), 0.0, 1.0) # color function (1 inside the drop) + csum = c.sum() + times.append(s * dt) + y_centroid.append((c * yb3).sum() / csum) # color-weighted y-centroid + u_lab.append((c * vy).sum() / csum) # color-weighted drop rise velocity + rho_drop_t.append((c * rho).sum() / csum) # color-weighted drop density +times, y_centroid, u_lab, rho_drop_t = map(np.array, (times, y_centroid, u_lab, rho_drop_t)) + +viz_dir = os.path.join(case_dir, "viz") +os.makedirs(viz_dir, exist_ok=True) + + +def reference_scales(): + """Marangoni velocity/time scales U_r, t_r and the YGB speed, from the run's constants.""" + mu = 1.0 / param("fluid_pp(1)%re(1)") # MFC takes Re = 1/mu + dsigma_dT = param("sigma_dtdt") # sigma(T) slope + # gradT: prefer the imposed wall temperatures (conduction cases); else the IC construction 1/Ly. + if "bc_y%twall_out" in params and "bc_y%twall_in" in params: + gradT = abs(param("bc_y%twall_out") - param("bc_y%twall_in")) / Ly + else: + gradT = 2.0 / 15.0 if mode == "fig5" else 1.0 / Ly # fig5 uses 1/(7.5D)=2/15 exactly + G = abs(dsigma_dT * gradT) + return mu, dsigma_dT, gradT, G, G * R / mu, mu / G # mu, sigma_T, gradT, G, U_r, t_r + + +if mode == "fig5": + mu, dsigma_dT, gradT, _, _, t_r = reference_scales() + wall = int(param("bc_y%beg")) in (-2, -15, -16) # walled box (Samareh) vs open box + far_y = 0.75 * (Ly / 2.0) + is_far = np.abs(y) > far_y # a cell is "far field" once |y| exceeds this (open-box drift) + # far-field y-velocity per snapshot (open-box return-flow drift correction) + u_far = [] + for s in steps: + snap = np.fromfile(os.path.join(restart_dir, f"lustre_{s}.dat"), np.float64) + u_far.append((field(snap, 3) / (field(snap, 0) + field(snap, 1)))[:, is_far, :].mean()) + u_far = np.array(u_far) + U = u_lab if wall else u_lab - u_far + v_YGB = (2.0 / 15.0) * (-dsigma_dT) * gradT * R / mu # YGB terminal speed (mu* = k* = 1) + rho_drop = float(rho_drop_t[0]) + tau = rho_drop * R**2 / mu # viscous time + samareh_ratio = 0.80 + + # Terminal velocity = post-overshoot minimum of the curve smoothed over ~one viscous time + # (the comparison to Samareh's invariant-T terminal velocity; the endpoint drifts as T distorts). + ratio_t = U / v_YGB + dt_snap = times[1] - times[0] if len(times) > 1 else tau + smooth_w = max(1, int(round(tau / dt_snap))) + if smooth_w > 1: # edge-corrected boxcar so the ends aren't depressed by zero-padding + k = np.ones(smooth_w) + sm = np.convolve(ratio_t, k, mode="same") / np.convolve(np.ones_like(ratio_t), k, mode="same") + else: + sm = ratio_t + peak_i = int(np.argmax(np.where(times < 0.6 * t_r, sm, -np.inf))) + plateau_i = peak_i + int(np.argmin(sm[peak_i:])) + ratio_plateau, t_plateau_tr, overshoot, ratio_final = float(sm[plateau_i]), float(times[plateau_i] / t_r), float(sm[peak_i]), float(ratio_t[-1]) + in_tail = times >= times[-1] - tau + slope_per_tr = float(np.polyfit(times[in_tail] / t_r, ratio_t[in_tail], 1)[0]) if in_tail.sum() > 1 else 0.0 + + mode_label = "slip-wall box (lab-frame U)" if wall else "open box (drift-corrected U)" + print(f"[fig5] dim={dim}D nx={nx} ny={ny} nz={nz} cells={cells} nvars={nvars} {mode_label}") + print(f"rho_drop={rho_drop:.4f} tau={tau:.3f} t_r={t_r:.3f} v_YGB={v_YGB:.6f} run length={times[-1] / t_r:.2f} t_r\n") + print(f"{'step':>7} {'t':>8} {'t/t_r':>6} {'y_drop':>9} {'u_lab':>9} {'u_far':>9} {'U':>9} {'U/vYGB':>8}") + for i, t in enumerate(times): + print(f"{steps[i]:>7} {t:>8.4f} {t / t_r:>6.2f} {y_centroid[i]:>9.5f} {u_lab[i]:>9.5f} {u_far[i]:>9.5f} {U[i]:>9.5f} {U[i] / v_YGB:>+8.2f}") + print(f"\nrising (+y, toward hot top): {y_centroid[-1] > y_centroid[0]}") + print(f"terminal velocity v_t/v_YGB = {ratio_plateau:+.3f} (at t/t_r = {t_plateau_tr:.2f}) [Samareh {dim}D ~ {samareh_ratio:.2f}]") + print(f"overshoot peak = {overshoot:+.3f} endpoint = {ratio_final:+.3f} late-time drift = {slope_per_tr:+.3f}/t_r") + if abs(slope_per_tr) > 0.05: + print(f" NOTE: endpoint is still drifting ({slope_per_tr:+.3f}/t_r) -- the plateau, not the endpoint, is the Samareh comparison") + + fig, ax = plt.subplots(figsize=(7.2, 4.6)) + ax.plot(times / t_r, ratio_t, "o-", color="C0", ms=3.0, lw=1.0, label="MFC " + ("(lab frame)" if wall else "(drift-corrected)")) + ax.axhline(1.0, ls=":", color="0.45", lw=1.3) + ax.text(0.02, 1.0, r" $v_{\mathrm{YGB}}$ (zero-Ma Stokes, sphere)", va="bottom", ha="left", color="0.4", fontsize=9) + ax.axhline(samareh_ratio, ls="--", color="C3", lw=1.3, label=rf"Samareh {dim}D $\approx$ {samareh_ratio:.2f}") + ax.plot(t_plateau_tr, ratio_plateau, "*", color="k", ms=14, zorder=5, label=rf"terminal velocity = {ratio_plateau:.2f}") + ax.set_xlabel(r"$t / t_r$ ($t_r = \mu / |\sigma_T \nabla T|$, Samareh time scale)") + ax.set_ylabel(r"normalized rise velocity $v / v_{\mathrm{YGB}}$") + ax.set_xlim(left=0.0) + ax.set_ylim(0.0, max(1.1, 1.05 * ratio_t.max())) + ax.set_title(f"{dim}D thermocapillary rise ({'Samareh slip-wall box' if wall else 'open box'})") + ax.grid(alpha=0.3) + ax.legend(loc="lower right", fontsize=9) + fig.tight_layout() + out_png = os.path.join(viz_dir, "rise_velocity.png") + fig.savefig(out_png, dpi=150) + print(f"saved figure -> {out_png}") + summary = { + "mode": "fig5", + "dim": dim, + "nx_width": nx, + "cells_per_D": nx / 5.0, + "cells": cells, + "mu": mu, + "rho_drop": rho_drop, + "dsigma_dT": dsigma_dT, + "gradT": gradT, + "r": R, + "v_YGB": v_YGB, + "tau": tau, + "t_r": t_r, + "wall": wall, + "drift_corrected": not wall, + "samareh_ratio": samareh_ratio, + "ratio_plateau": ratio_plateau, + "t_plateau_tr": t_plateau_tr, + "overshoot": overshoot, + "ratio_final": ratio_final, + "slope_per_tr": slope_per_tr, + "u_lab_final": float(u_lab[-1]), + "u_far_final": float(u_far[-1]), + "rises": bool(y_centroid[-1] > y_centroid[0]), + "t_end": float(times[-1]), + "t_end_tr": float(times[-1] / t_r), + } + +else: # fig7 + mu_b, sigma_T, gradT, _, U_r, t_r = reference_scales() + NAS_TRYGGVASON_PEAK = 0.13 + t_star, U_star = times / t_r, u_lab / U_r + peak_i = int(np.argmax(U_star)) + peak, t_peak = float(U_star[peak_i]), float(t_star[peak_i]) + in_tail = times >= times[-1] - t_r + terminal = float(U_star[in_tail].mean()) + print(f"[fig7] nx={nx} ny={ny} nz={nz} cells={cells} cells/D={nx / (Wx / 1.0):.1f} nvars={nvars} color idx={c_idx}") + print(f"mu_b={mu_b:.4f} sigma_T={sigma_T:.5f} gradT={gradT:.5f} U_r={U_r:.5f} t_r={t_r:.4f} run={t_star[-1]:.2f} t_r\n") + print(f"{'step':>8} {'t*':>7} {'y_drop':>9} {'U':>10} {'U*':>9}") + for i in range(len(times)): + print(f"{steps[i]:>8} {t_star[i]:>7.2f} {y_centroid[i]:>9.5f} {u_lab[i]:>10.6f} {U_star[i]:>9.4f}") + print(f"\nrising (+y, toward hot top): {y_centroid[-1] > y_centroid[0]}") + print(f"overshoot peak U* = {peak:.4f} at t* = {t_peak:.2f} [Nas & Tryggvason / Samareh Fig 7 peak ~ {NAS_TRYGGVASON_PEAK:.2f}]") + print(f"terminal (final t_r window) U* = {terminal:.4f}") + fig, ax = plt.subplots(figsize=(7.2, 4.6)) + ax.plot(t_star, U_star, "o-", color="C0", ms=3.0, lw=1.2, label=f"MFC ({nx}/box width, {nx / (Wx / 1.0):.0f}/$D$)") + ax.axhline(NAS_TRYGGVASON_PEAK, ls="--", color="C3", lw=1.3, label=rf"Nas & Tryggvason peak $\approx$ {NAS_TRYGGVASON_PEAK:.2f}") + ax.plot(t_peak, peak, "*", color="k", ms=14, zorder=5, label=rf"MFC peak = {peak:.3f}") + ax.set_xlabel(r"$t^* = t / t_r$ ($t_r = \mu_b / |\sigma_T \nabla T|$)") + ax.set_ylabel(r"$U^* = U / U_r$ ($U_r = |\sigma_T \nabla T|\, r_0 / \mu_b$)") + ax.set_title("Fig 7: finite-Ma thermocapillary migration (Re=5, Ma=20, Ca=0.01666)") + ax.set_xlim(left=0.0) + ax.set_ylim(bottom=min(0.0, 1.05 * U_star.min())) + ax.grid(alpha=0.3) + ax.legend(loc="lower right", fontsize=9) + fig.tight_layout() + out_png = os.path.join(viz_dir, "fig7_migration.png") + fig.savefig(out_png, dpi=150) + print(f"saved figure -> {out_png}") + summary = { + "mode": "fig7", + "nx_width": nx, + "cells_per_D": nx / (Wx / 1.0), + "cells": cells, + "mu_b": mu_b, + "sigma_T": sigma_T, + "gradT": gradT, + "U_r": U_r, + "t_r": t_r, + "peak": peak, + "t_peak_tr": t_peak, + "terminal": terminal, + "nas_tryggvason_peak": NAS_TRYGGVASON_PEAK, + "rises": bool(y_centroid[-1] > y_centroid[0]), + "t_end_tr": float(t_star[-1]), + } + +print("RESULT_JSON " + json.dumps(summary)) diff --git a/examples/2D_thermocapillary_migration/mechanism_schematic.png b/examples/2D_thermocapillary_migration/mechanism_schematic.png new file mode 100644 index 0000000000..6980739b92 Binary files /dev/null and b/examples/2D_thermocapillary_migration/mechanism_schematic.png differ diff --git a/examples/2D_thermocapillary_migration/run.py b/examples/2D_thermocapillary_migration/run.py new file mode 100644 index 0000000000..62d525ef62 --- /dev/null +++ b/examples/2D_thermocapillary_migration/run.py @@ -0,0 +1,149 @@ +#!/usr/bin/env python3 +"""Run the thermocapillary validation cases and measure them. + +Each grid variant runs in its own runs// dir (MFC writes output next to the case +file), is measured by measure.py, and its result is collected into runs/.json. + +Targets: + fig5 case_Ma_0p001.py -- 2D zero-Ma rise, grid convergence (v/v_YGB -> ~0.80) + fig7 case_Ma_20.py -- 2D low-Ma migration (U*/U_r, peak ~0.13) + all fig5 + fig7 + +Usage (invokes mpirun -- run from a normal shell): + python3 run.py [run|remeasure] (default: fig5 run) + + run run each variant, then measure it + remeasure re-measure existing runs/ WITHOUT running any simulation + +The canonical case files have no grid knob, so a variant's grid is set by copying the case +into its run dir and rewriting its `Nx = ` line; the committed case is never touched. +""" + +import json +import os +import re +import shutil +import subprocess +import sys + +HERE = os.path.dirname(os.path.abspath(__file__)) +REPO = os.path.abspath(os.path.join(HERE, "..", "..")) +RUNS = os.path.join(HERE, "runs") + +# Per target: the case file, the measure.py mode, the summary file, and the grid variants to run. +# Each variant is (run-dir name, MPI ranks, Nx override or None for the case default). +TARGETS = { + "fig5": dict( + case="case_Ma_0p001.py", + mode="fig5", + summary="summary.json", + variants=[ + ("tc1/w064", 6, 64), + ("tc1/w128", 16, 128), + ("tc1/w256", 64, 256), # Ma=0.001 is conduction-dt-limited; w256 is very expensive + ], + ), + "fig7": dict( + case="case_Ma_20.py", + mode="fig7", + summary="fig7_summary.json", + variants=[ + ("tc2/w064", 8, 64), + ("tc2/w128", 16, 128), + ], + ), +} + +# Headline numbers to show per mode in the end-of-run table. +TABLE_KEYS = { + "fig5": ("cells_per_D", "ratio_plateau", "overshoot", "ratio_final"), + "fig7": ("cells_per_D", "peak", "t_peak_tr", "terminal"), +} + + +def run_variant(case_file, name, ranks, nx): + """Run one variant in a fresh runs// dir. Returns True on success. + + The case is copied in; if nx is given, the copy's `Nx = ` line is rewritten. The + committed case file is never touched. + """ + wd = os.path.join(RUNS, name) + if os.path.isdir(wd): + shutil.rmtree(wd) + os.makedirs(wd) + + dst = os.path.join(wd, os.path.basename(case_file)) + shutil.copy(os.path.join(HERE, case_file), dst) + if nx is not None: + text, hits = re.subn(r"(?m)^Nx = \d+", f"Nx = {nx}", open(dst).read(), count=1) + if hits != 1: + print(f" WARNING: no `Nx = ` line in {name} -- using case default") + open(dst, "w").write(text) + + print(f"\n>>> {name}: {os.path.basename(case_file)} ranks={ranks} Nx={nx or 'default'}", flush=True) + rel = os.path.relpath(dst, REPO) + p = subprocess.run( + ["./mfc.sh", "run", rel, "-n", str(ranks), "--case-optimization"], + cwd=REPO, + capture_output=True, + text=True, + check=False, + ) + if p.returncode != 0: + print(f" RUN FAILED (exit {p.returncode}):") + print("\n".join((p.stdout + p.stderr).splitlines()[-25:])) + return False + return True + + +def measure(wd, mode): + """Run measure.py and return its RESULT_JSON dict (or None on failure).""" + m = subprocess.run([sys.executable, os.path.join(HERE, "measure.py"), wd, mode], capture_output=True, text=True, check=False) + print("\n".join(m.stdout.splitlines()[-4:])) + if m.returncode != 0: + print(f" MEASURE FAILED: {m.stderr[-500:]}") + return None + for line in m.stdout.splitlines(): + if line.startswith("RESULT_JSON "): + return json.loads(line[len("RESULT_JSON ") :]) + return None + + +def process_target(target, run_mode): + """Run (or just re-measure) every variant of one target and update its summary file.""" + cfg = TARGETS[target] + spath = os.path.join(RUNS, cfg["summary"]) + summary = json.load(open(spath)) if os.path.isfile(spath) else {} + + for name, ranks, nx in cfg["variants"]: + wd = os.path.join(RUNS, name) + if run_mode == "run": + if not run_variant(cfg["case"], name, ranks, nx): + continue + elif not os.path.isfile(os.path.join(wd, "simulation.inp")): + continue # remeasure: skip variants that were never run + res = measure(wd, cfg["mode"]) + if res is not None: + summary[name] = res + json.dump(summary, open(spath, "w"), indent=2) # checkpoint after each variant + + keys = TABLE_KEYS[target] + print(f"\n=== {target} summary ({len(summary)} runs) -> {spath} ===") + for name, res in sorted(summary.items()): + print(f" {name:>16}: " + " ".join(f"{k}={res[k]}" for k in keys if k in res)) + + +def main(): + target = sys.argv[1] if len(sys.argv) > 1 else "fig5" + run_mode = sys.argv[2] if len(sys.argv) > 2 else "run" + targets = ["fig5", "fig7"] if target == "all" else [target] + if any(t not in TARGETS for t in targets): + sys.exit(f"unknown target {target!r}; choose from {', '.join(TARGETS)}, all") + + os.makedirs(RUNS, exist_ok=True) + for t in targets: + process_target(t, run_mode) + + +if __name__ == "__main__": + main() diff --git a/src/simulation/m_global_parameters.fpp b/src/simulation/m_global_parameters.fpp index 6157db87ef..92ee078763 100644 --- a/src/simulation/m_global_parameters.fpp +++ b/src/simulation/m_global_parameters.fpp @@ -389,6 +389,9 @@ contains adv_src_mode = adv_src_mode_unset use_nc_iface_vel = .false. low_Mach = 0 + sigma_model = 0 + sigma_T_ref = dflt_real + sigma_dTdT = 0._wp wave_speeds = dflt_int null_weights = .false. precision = 2 diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 7e74b33ed2..a36c5abbca 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -669,7 +669,7 @@ contains if (surface_tension) then call nvtxStartRange("RHS-SURFACE-TENSION") - call s_get_capillary(q_prim_qp%vf, bc_type) + call s_get_capillary(q_prim_qp%vf, q_T_sf, bc_type) call nvtxEndRange end if diff --git a/src/simulation/m_start_up.fpp b/src/simulation/m_start_up.fpp index c4aa060a93..c32dc01ed3 100644 --- a/src/simulation/m_start_up.fpp +++ b/src/simulation/m_start_up.fpp @@ -1112,7 +1112,7 @@ contains $:GPU_UPDATE(device='[adv_n, adap_dt, adap_dt_tol, adap_dt_max_iters, pi_fac, low_Mach]') $:GPU_UPDATE(device='[acoustic_source, num_source]') - $:GPU_UPDATE(device='[sigma, surface_tension]') + $:GPU_UPDATE(device='[sigma, surface_tension, sigma_model, sigma_T_ref, sigma_dTdT]') $:GPU_UPDATE(device='[dx, dy, dz, x_cb, x_cc, y_cb, y_cc, z_cb, z_cc]') $:GPU_UPDATE(device='[bc_x%beg, bc_x%end, bc_y%beg, bc_y%end, bc_z%beg, bc_z%end]') diff --git a/src/simulation/m_surface_tension.fpp b/src/simulation/m_surface_tension.fpp index 2fbe62261b..d98a81cc29 100644 --- a/src/simulation/m_surface_tension.fpp +++ b/src/simulation/m_surface_tension.fpp @@ -34,6 +34,10 @@ module m_surface_tension !> @} $:GPU_DECLARE(create='[gL_x, gR_x]') + !> Cell-centered surface tension coefficient for sigma_model = 1 + real(wp), allocatable, dimension(:,:,:) :: c_sigma + $:GPU_DECLARE(create='[c_sigma]') + type(int_bounds_info) :: is1, is2, is3, iv $:GPU_DECLARE(create='[is1, is2, is3, iv]') @@ -54,6 +58,12 @@ contains @:ALLOCATE(gL_x(idwbuff(1)%beg:idwbuff(1)%end, idwbuff(2)%beg:idwbuff(2)%end, idwbuff(3)%beg:idwbuff(3)%end, num_dims + 1)) @:ALLOCATE(gR_x(idwbuff(1)%beg:idwbuff(1)%end, idwbuff(2)%beg:idwbuff(2)%end, idwbuff(3)%beg:idwbuff(3)%end, num_dims + 1)) + if (sigma_model == 1) then + @:ALLOCATE(c_sigma(idwbuff(1)%beg:idwbuff(1)%end, idwbuff(2)%beg:idwbuff(2)%end, idwbuff(3)%beg:idwbuff(3)%end)) + else + @:ALLOCATE(c_sigma(1:1, 1:1, 1:1)) + end if + end subroutine s_initialize_surface_tension_module !> Compute the capillary source flux from reconstructed color-gradient fields @@ -105,11 +115,12 @@ contains real(wp), dimension(num_dims, num_dims) :: Omega #:endif real(wp) :: w1L, w1R, w2L, w2R, w3L, w3R, w1, w2, w3 - real(wp) :: normWL, normWR, normW + real(wp) :: normWL, normWR, normW, sigma_face integer :: j, k, l, i if (id == 1) then - $:GPU_PARALLEL_LOOP(collapse=3, private='[Omega, w1L, w2L, w3L, w1R, w2R, w3R, w1, w2, w3, normWL, normWR, normW]') + $:GPU_PARALLEL_LOOP(collapse=3, & + & private='[Omega, w1L, w2L, w3L, w1R, w2R, w3R, w1, w2, w3, normWL, normWR, normW, sigma_face]') do l = isz%beg, isz%end do k = isy%beg, isy%end do j = isx%beg, isx%end @@ -132,7 +143,9 @@ contains normW = (normWL + normWR)/2._wp if (normW > capillary_cutoff) then - call s_compute_capillary_stress_tensor(sigma, w1, w2, w3, normW, Omega) + sigma_face = sigma + if (sigma_model == 1) sigma_face = (c_sigma(j, k, l) + c_sigma(j + 1, k, l))/2._wp + call s_compute_capillary_stress_tensor(sigma_face, w1, w2, w3, normW, Omega) do i = 1, num_dims flux_src_vf(eqn_idx%mom%beg + i - 1)%sf(j, k, l) = flux_src_vf(eqn_idx%mom%beg + i - 1)%sf(j, k, & @@ -144,7 +157,7 @@ contains ! Continuum surface force capillary stress, Schmidmayer et al. JCP (2017) flux_src_vf(eqn_idx%E)%sf(j, k, l) = flux_src_vf(eqn_idx%E)%sf(j, k, & - & l) + sigma*c_divs(num_dims + 1)%sf(j, k, l)*vSrc_rsx_vf(j, k, l, 1) + & l) + sigma_face*c_divs(num_dims + 1)%sf(j, k, l)*vSrc_rsx_vf(j, k, l, 1) end if end do end do @@ -152,7 +165,8 @@ contains $:END_GPU_PARALLEL_LOOP() else if (id == 2) then #:if not MFC_CASE_OPTIMIZATION or num_dims > 1 - $:GPU_PARALLEL_LOOP(collapse=3, private='[Omega, w1L, w2L, w3L, w1R, w2R, w3R, w1, w2, w3, normWL, normWR, normW]') + $:GPU_PARALLEL_LOOP(collapse=3, & + & private='[Omega, w1L, w2L, w3L, w1R, w2R, w3R, w1, w2, w3, normWL, normWR, normW, sigma_face]') do l = isz%beg, isz%end do k = isy%beg, isy%end do j = isx%beg, isx%end @@ -175,7 +189,9 @@ contains normW = (normWL + normWR)/2._wp if (normW > capillary_cutoff) then - call s_compute_capillary_stress_tensor(sigma, w1, w2, w3, normW, Omega) + sigma_face = sigma + if (sigma_model == 1) sigma_face = (c_sigma(j, k, l) + c_sigma(j, k + 1, l))/2._wp + call s_compute_capillary_stress_tensor(sigma_face, w1, w2, w3, normW, Omega) do i = 1, num_dims flux_src_vf(eqn_idx%mom%beg + i - 1)%sf(j, k, l) = flux_src_vf(eqn_idx%mom%beg + i - 1)%sf(j, & @@ -186,7 +202,7 @@ contains end do flux_src_vf(eqn_idx%E)%sf(j, k, l) = flux_src_vf(eqn_idx%E)%sf(j, k, & - & l) + sigma*c_divs(num_dims + 1)%sf(j, k, l)*vSrc_rsx_vf(j, k, l, 2) + & l) + sigma_face*c_divs(num_dims + 1)%sf(j, k, l)*vSrc_rsx_vf(j, k, l, 2) end if end do end do @@ -195,7 +211,8 @@ contains #:endif else if (id == 3) then #:if not MFC_CASE_OPTIMIZATION or num_dims > 2 - $:GPU_PARALLEL_LOOP(collapse=3, private='[Omega, w1L, w2L, w3L, w1R, w2R, w3R, w1, w2, w3, normWL, normWR, normW]') + $:GPU_PARALLEL_LOOP(collapse=3, & + & private='[Omega, w1L, w2L, w3L, w1R, w2R, w3R, w1, w2, w3, normWL, normWR, normW, sigma_face]') do l = isz%beg, isz%end do k = isy%beg, isy%end do j = isx%beg, isx%end @@ -218,7 +235,9 @@ contains normW = (normWL + normWR)/2._wp if (normW > capillary_cutoff) then - call s_compute_capillary_stress_tensor(sigma, w1, w2, w3, normW, Omega) + sigma_face = sigma + if (sigma_model == 1) sigma_face = (c_sigma(j, k, l) + c_sigma(j, k, l + 1))/2._wp + call s_compute_capillary_stress_tensor(sigma_face, w1, w2, w3, normW, Omega) do i = 1, num_dims flux_src_vf(eqn_idx%mom%beg + i - 1)%sf(j, k, l) = flux_src_vf(eqn_idx%mom%beg + i - 1)%sf(j, & @@ -229,7 +248,7 @@ contains end do flux_src_vf(eqn_idx%E)%sf(j, k, l) = flux_src_vf(eqn_idx%E)%sf(j, k, & - & l) + sigma*c_divs(num_dims + 1)%sf(j, k, l)*vSrc_rsx_vf(j, k, l, 3) + & l) + sigma_face*c_divs(num_dims + 1)%sf(j, k, l)*vSrc_rsx_vf(j, k, l, 3) end if end do end do @@ -241,9 +260,10 @@ contains end subroutine s_compute_capillary_source_flux !> Compute color-function gradients and reconstruct them at cell boundaries - impure subroutine s_get_capillary(q_prim_vf, bc_type) + impure subroutine s_get_capillary(q_prim_vf, q_T_sf, bc_type) type(scalar_field), dimension(sys_size), intent(in) :: q_prim_vf + type(scalar_field), intent(in) :: q_T_sf type(integer_field), dimension(1:num_dims,1:2), intent(in) :: bc_type type(int_bounds_info) :: isx, isy, isz integer :: j, k, l, i @@ -313,6 +333,19 @@ contains ! reconstruct gradient components at cell boundaries call s_reconstruct_cell_boundary_values_capillary(c_divs, gL_x, gR_x, i) + if (sigma_model == 1) then + ! q_T_sf is the conduction temperature, already filled in the ghost cells + $:GPU_PARALLEL_LOOP(collapse=3) + do l = idwbuff(3)%beg, idwbuff(3)%end + do k = idwbuff(2)%beg, idwbuff(2)%end + do j = idwbuff(1)%beg, idwbuff(1)%end + c_sigma(j, k, l) = sigma + sigma_dTdT*(q_T_sf%sf(j, k, l) - sigma_T_ref) + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + end subroutine s_get_capillary !> Reconstruct left and right cell-boundary values of capillary variables @@ -353,6 +386,7 @@ contains @:DEALLOCATE(c_divs) @:DEALLOCATE(gL_x, gR_x) + @:DEALLOCATE(c_sigma) end subroutine s_finalize_surface_tension_module diff --git a/tests/E39EFF77/golden-metadata.txt b/tests/E39EFF77/golden-metadata.txt new file mode 100644 index 0000000000..cc330e206b --- /dev/null +++ b/tests/E39EFF77/golden-metadata.txt @@ -0,0 +1,196 @@ +This file was created on 2026-10-23 12:39:01.271819. + +mfc.sh: + + Invocation: test --generate --only E39EFF77 -j 8 --no-debug + Lock: mpi=Yes & gpu=No & debug=No & reldebug=No & gcov=No & unified=No & single=No & mixed=No & fastmath=No + Git: 3ef5e1ee9bbecbfcdaef18cfb151fb304e438290 on pr/variable-sigma-v2 (dirty) + +pre_process: + + CMake Configuration: + + CMake v3.31.6 on ubuntu + + C : IntelLLVM v2026.1.1 (/opt/intel/oneapi/compiler/2026.1/bin/icx) + Fortran : IntelLLVM v2026.1.1 (/opt/intel/oneapi/compiler/2026.1/bin/ifx) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /home/daveygravy/repos/MFC/.claude/worktrees/up-sigma/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /opt/intel/oneapi/compiler/2026.1/bin/icx + CXX : /opt/intel/oneapi/compiler/2026.1/bin/icpx + FC : /opt/intel/oneapi/compiler/2026.1/bin/ifx + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +post_process: + + CMake Configuration: + + CMake v3.31.6 on ubuntu + + C : IntelLLVM v2026.1.1 (/opt/intel/oneapi/compiler/2026.1/bin/icx) + Fortran : IntelLLVM v2026.1.1 (/opt/intel/oneapi/compiler/2026.1/bin/ifx) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : ON + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /home/daveygravy/repos/MFC/.claude/worktrees/up-sigma/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /opt/intel/oneapi/compiler/2026.1/bin/icx + CXX : /opt/intel/oneapi/compiler/2026.1/bin/icpx + FC : /opt/intel/oneapi/compiler/2026.1/bin/ifx + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +simulation: + + CMake Configuration: + + CMake v3.31.6 on ubuntu + + C : IntelLLVM v2026.1.1 (/opt/intel/oneapi/compiler/2026.1/bin/icx) + Fortran : IntelLLVM v2026.1.1 (/opt/intel/oneapi/compiler/2026.1/bin/ifx) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /home/daveygravy/repos/MFC/.claude/worktrees/up-sigma/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /opt/intel/oneapi/compiler/2026.1/bin/icx + CXX : /opt/intel/oneapi/compiler/2026.1/bin/icpx + FC : /opt/intel/oneapi/compiler/2026.1/bin/ifx + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +syscheck: + + CMake Configuration: + + CMake v3.31.6 on ubuntu + + C : IntelLLVM v2026.1.1 (/opt/intel/oneapi/compiler/2026.1/bin/icx) + Fortran : IntelLLVM v2026.1.1 (/opt/intel/oneapi/compiler/2026.1/bin/ifx) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : ON + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /home/daveygravy/repos/MFC/.claude/worktrees/up-sigma/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /opt/intel/oneapi/compiler/2026.1/bin/icx + CXX : /opt/intel/oneapi/compiler/2026.1/bin/icpx + FC : /opt/intel/oneapi/compiler/2026.1/bin/ifx + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +CPU: + + CPU Info: + From lscpu + Architecture: x86_64 + CPU op-mode(s): 32-bit, 64-bit + Address sizes: 48 bits physical, 48 bits virtual + Byte Order: Little Endian + CPU(s): 256 + On-line CPU(s) list: 0-255 + Vendor ID: AuthenticAMD + Model name: AMD EPYC 7773X 64-Core Processor + CPU family: 25 + Model: 1 + Thread(s) per core: 2 + Core(s) per socket: 64 + Socket(s): 2 + Stepping: 2 + Frequency boost: enabled + CPU(s) scaling MHz: 88% + CPU max MHz: 3529.9060 + CPU min MHz: 401.4410 + BogoMIPS: 4400.14 + Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ht syscall nx mmxext fxsr_opt pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology nonstop_tsc cpuid extd_apicid aperfmperf rapl pni pclmulqdq monitor ssse3 fma cx16 pcid sse4_1 sse4_2 x2apic movbe popcnt aes xsave avx f16c rdrand lahf_lm cmp_legacy svm extapic cr8_legacy abm sse4a misalignsse 3dnowprefetch osvw ibs skinit wdt tce topoext perfctr_core perfctr_nb bpext perfctr_llc mwaitx cpb cat_l3 cdp_l3 hw_pstate ssbd mba ibrs ibpb stibp vmmcall fsgsbase bmi1 avx2 smep bmi2 invpcid cqm rdt_a rdseed adx smap clflushopt clwb sha_ni xsaveopt xsavec xgetbv1 xsaves cqm_llc cqm_occup_llc cqm_mbm_total cqm_mbm_local user_shstk clzero irperf xsaveerptr rdpru wbnoinvd amd_ppin brs arat npt lbrv svm_lock nrip_save tsc_scale vmcb_clean flushbyasid decodeassists pausefilter pfthreshold v_vmsave_vmload vgif v_spec_ctrl umip pku ospke vaes vpclmulqdq rdpid overflow_recov succor smca debug_swap + Virtualization: AMD-V + L1d cache: 4 MiB (128 instances) + L1i cache: 4 MiB (128 instances) + L2 cache: 64 MiB (128 instances) + L3 cache: 1.5 GiB (16 instances) + NUMA node(s): 2 + NUMA node0 CPU(s): 0-63,128-191 + NUMA node1 CPU(s): 64-127,192-255 + Vulnerability Gather data sampling: Not affected + Vulnerability Ghostwrite: Not affected + Vulnerability Indirect target selection: Not affected + Vulnerability Itlb multihit: Not affected + Vulnerability L1tf: Not affected + Vulnerability Mds: Not affected + Vulnerability Meltdown: Not affected + Vulnerability Mmio stale data: Not affected + Vulnerability Old microcode: Not affected + Vulnerability Reg file data sampling: Not affected + Vulnerability Retbleed: Not affected + Vulnerability Spec rstack overflow: Vulnerable + Vulnerability Spec store bypass: Vulnerable + Vulnerability Spectre v1: Vulnerable: __user pointer sanitization and usercopy barriers only; no swapgs barriers + Vulnerability Spectre v2: Vulnerable; IBPB: disabled; STIBP: disabled; PBRSB-eIBRS: Not affected; BHI: Not affected + Vulnerability Srbds: Not affected + 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end of file diff --git a/toolchain/mfc/case_validator.py b/toolchain/mfc/case_validator.py index 476009fbd0..5dc98e0393 100644 --- a/toolchain/mfc/case_validator.py +++ b/toolchain/mfc/case_validator.py @@ -234,7 +234,10 @@ "check_surface_tension": { "title": "Surface Tension", "category": "Feature Compatibility", - "explanation": "Requires model_eqns 2 or 3, num_fluids = 2.", + "explanation": ( + "Requires model_eqns 2 or 3, num_fluids = 2. sigma_model = 1 (linear sigma(T)) reads the " + "temperature that Fourier conduction computes, so it requires fluid_pp(i)%k_therm > 0 for at least one fluid." + ), }, "check_hypoelasticity": { "title": "Hypoelasticity", @@ -1215,10 +1218,13 @@ def check_surface_tension(self): """Checks constraints on surface tension""" surface_tension = self.get("surface_tension", "F") == "T" sigma = self.get("sigma") + sigma_model = self.get("sigma_model") + sigma_T_ref = self.get("sigma_T_ref") + sigma_dTdT = self.get("sigma_dTdT") model_eqns = self.get("model_eqns") num_fluids = self.get("num_fluids") - if not surface_tension and sigma is None: + if not surface_tension and all(v is None for v in [sigma, sigma_model, sigma_T_ref, sigma_dTdT]): return self.prohibit(surface_tension and sigma is None, "sigma must be set if surface_tension is enabled") @@ -1226,6 +1232,17 @@ def check_surface_tension(self): self.prohibit(sigma is not None and not surface_tension, "sigma is set but surface_tension is not enabled") self.prohibit(surface_tension and model_eqns not in [2, 3], "The surface tension model requires model_eqns = 2 or model_eqns = 3") self.prohibit(surface_tension and num_fluids != 2, "The surface tension model requires num_fluids = 2") + self.prohibit(sigma_model is not None and not surface_tension, "sigma_model is set but surface_tension is not enabled") + self.prohibit( + sigma_model != 1 and (sigma_T_ref is not None or sigma_dTdT is not None), + "sigma_T_ref and sigma_dTdT only apply with sigma_model = 1", + ) + if sigma_model == 1: + heat_conduction = any((self.get(f"fluid_pp({i})%k_therm") or 0) > 0 for i in range(1, (num_fluids or 1) + 1)) + self.prohibit( + not heat_conduction, + "sigma_model = 1 takes the temperature from Fourier heat conduction: set fluid_pp(i)%k_therm > 0 for at least one fluid", + ) def check_mhd(self): """Checks constraints on MHD parameters""" diff --git a/toolchain/mfc/params/definitions.py b/toolchain/mfc/params/definitions.py index ba5613db24..88f6b9fe1c 100644 --- a/toolchain/mfc/params/definitions.py +++ b/toolchain/mfc/params/definitions.py @@ -385,6 +385,10 @@ def get_value_label(param_name: str, value: int) -> str: # Physics (must be non-negative) "R0ref": {"min": 0}, "sigma": {"min": 0}, + "sigma_model": { + "choices": [0, 1], + "value_labels": {0: "constant", 1: "linear in temperature"}, + }, # Counts (must be positive) "num_fluids": {"min": 1, "max": NF}, "num_patches": {"min": 0, "max": NUM_PATCHES_MAX}, @@ -511,6 +515,11 @@ def get_value_label(param_name: str, value: int) -> str: "requires": ["sigma"], } }, + "sigma_model": { + "when_value": { + 1: {"requires": ["sigma_T_ref", "sigma_dTdT"]}, + } + }, "relativity": { "when_true": { "requires": ["mhd"], @@ -666,6 +675,9 @@ def _load(): # Surface tension _r("sigma", REAL, {"surface_tension"}, math=r"\f$\sigma\f$") _r("surface_tension", LOG, {"surface_tension"}) + _r("sigma_model", INT, {"surface_tension"}) + _r("sigma_T_ref", REAL, {"surface_tension"}, math=r"\f$T_{\mathrm{ref}}\f$") + _r("sigma_dTdT", REAL, {"surface_tension"}, math=r"\f$d\sigma/dT\f$") # Chemistry _r("cantera_file", STR, {"chemistry"}) @@ -1402,6 +1414,9 @@ def _decl(targets: set, *names: str) -> None: "hypo_hll_interface_rhs", "wave_speeds", "low_Mach", + "sigma_model", + "sigma_T_ref", + "sigma_dTdT", "hyper_cleaning_speed", "hyper_cleaning_tau", "run_time_info", diff --git a/toolchain/mfc/params/descriptions.py b/toolchain/mfc/params/descriptions.py index 7dfb46f3ea..cf580ba3aa 100644 --- a/toolchain/mfc/params/descriptions.py +++ b/toolchain/mfc/params/descriptions.py @@ -167,6 +167,9 @@ "igr_order": "Implicit gradient reconstruction order", "poly_sigma": "Polydisperse distribution standard deviation", "sigma": "Surface tension coefficient", + "sigma_model": "Surface tension model: 0 constant, 1 linear in temperature", + "sigma_T_ref": "Reference temperature of the linear sigma(T) model", + "sigma_dTdT": "Slope dsigma/dT of the linear sigma(T) model", "Bx0": "Background magnetic field in x-direction", "relax": "Enable relaxation terms", "adv_n": "Enable advection of number density", diff --git a/toolchain/mfc/params/generators/fortran_gen.py b/toolchain/mfc/params/generators/fortran_gen.py index 605c97a9fa..1c2c12c251 100644 --- a/toolchain/mfc/params/generators/fortran_gen.py +++ b/toolchain/mfc/params/generators/fortran_gen.py @@ -105,6 +105,9 @@ "relax_model", "riemann_hypo_ADC", "sigma", + "sigma_T_ref", + "sigma_dTdT", + "sigma_model", "surface_tension", "synth_U_inf", "synthetic_turbulence", diff --git a/toolchain/mfc/test/cases.py b/toolchain/mfc/test/cases.py index d169be52bc..8d2ae928c1 100644 --- a/toolchain/mfc/test/cases.py +++ b/toolchain/mfc/test/cases.py @@ -503,9 +503,16 @@ def alter_grcbc(dimInfo): cases.append(define_case_d(stack, ["grcbc z"], {})) stack.pop() - def alter_capillary(): + def alter_capillary(dimInfo): stack.push("", {"patch_icpp(1)%cf_val": 1, "patch_icpp(2)%cf_val": 0, "patch_icpp(3)%cf_val": 1, "sigma": 1, "model_eqns": 3, "surface_tension": "T"}) cases.append(define_case_d(stack, ["capillary=T", "model_eqns=3"], {})) + if len(dimInfo[0]) == 2: + # sigma(T) reads the conduction temperature; the patches differ in T, so sigma varies across them. + sigma_T = {"sigma_model": 1, "sigma_T_ref": 2.0, "sigma_dTdT": -0.1} + for fluid, k_therm, cv in [(1, 1.0e-3, 1.0), (2, 4.0e-3, 2.0)]: + sigma_T[f"fluid_pp({fluid})%k_therm"] = k_therm + sigma_T[f"fluid_pp({fluid})%cv"] = cv + cases.append(define_case_d(stack, ["capillary=T", "model_eqns=3", "sigma_model=1"], sigma_T)) stack.pop() def alter_weno(dimInfo): @@ -834,7 +841,7 @@ def alter_num_fluids(dimInfo): ) if len(dimInfo[0]) > 1: - alter_capillary() + alter_capillary(dimInfo) alter_riemann_solvers(num_fluids) if num_fluids == 2 and len(dimInfo[0]) > 1: