Neqsim Cfd Coupling

CFD Coupling

A one-dimensional model works in bulk quantities. Damage does not: it concentrates wherever the local flow field departs from the bulk — bends, welds, restrictions, headers, tube bundles. Screening models bridge that gap with generic textbook multipliers.

This skill closes the gap properly. It takes whatever is known about a component (P&ID, STID tag register, datasheets, plant data), takes the fluid from a NeqSim flash, builds and runs an OpenFOAM case on the real geometry, and converts the solved field back into the factor the one-dimensional model was guessing at. When a CFD study already exists it qualifies that study instead of running a new one.

Every layer works on its own. NeqSim and OpenFOAM are both optional: without NeqSim the fluid state is stated directly, and without OpenFOAM the case is still written and can be transferred and run elsewhere.

When to Use

• A screening model needs a local enhancement factor and a generic multiplier is currently being assumed.
• Pressure drop, velocity or wall shear is needed on real geometry rather than on an equivalent-length correlation.
• Flow maldistribution across a bundle, manifold or header matters to the answer.
• Two phases share the line and the interface matters - stratified, slug or annular flow, a free surface, or liquid accumulating in a low point.
• A CFD report, vendor flow analysis or CFD/FEM deliverable is attached to an equipment tag and must be qualified before its numbers are used.
• A new CFD run must be specified and needs fluid properties, turbulence inlet values and near-wall mesh sizing.
• A tonal noise or vibration observation needs a fail-closed readiness decision before transient compressible CFD, acoustics, or structural coupling is scoped.

When Not to Use

• As a substitute for a qualified CFD engineer on a design decision. This is a screening and coupling toolkit, not a verification-and-validation review.
• To extract a number from a CFD study that fails the quality gate.
• For droplet break-up statistics, separation efficiency or a dense dispersed phase. The multiphase screening will say lagrangian or euler_euler; those cases are recommended with a reason but not generated here.
• For a temperature field. The generated cases solve momentum only, with the fluid properties frozen at the inlet flash. A stagnant or dead-leg region, a buoyancy-driven or thermally stratified region, or any wall-temperature question needs a buoyant conjugate solver (buoyantSimpleFoam, buoyantPimpleFoam, chtMultiRegionFoam) that this skill does not write. Use fem-coupling for the wall and near-wall temperature, and hand-build the buoyant case if the fluid-side field itself is the deliverable.
• To diagnose a tonal aeroacoustic source with the generated steady RANS or incompressible VOF cases. Call assess_aeroacoustic_readiness first. A ready case still requires a separately configured transient compressible LES/DES, spectral pressure probes, acoustic propagation, and structural modal analysis when vibration is in scope.

Inputs

Outputs

Engineering Method

Design basis by precedence. Sources are ranked measurement > mechanical_datasheet > process_datasheet > vendor > stid > plant_data > pid > estimate > assumption. A lower-ranked source never overwrites a higher-ranked one; if it disagrees by more than 2 % it raises a conflict. The component class determines which geometry fields are required, so an under-specified case is reported rather than meshed.

Fluid to boundary condition. Density and viscosity come from the NeqSim phase after initProperties(), because transport properties are otherwise zero. Kinematic viscosity $\nu = \mu / \rho$ is what an incompressible solver consumes. Inlet turbulence uses the fully developed correlations

$$I = 0.16,\mathrm{Re}^{-1/8}, \qquad \ell = 0.07,D_h$$

$$k = \tfrac{3}{2}(U I)^2, \qquad \varepsilon = C_\mu^{3/4}\frac{k^{3/2}}{\ell}, \qquad \omega = \frac{\varepsilon}{C_\mu k}$$

Mach number $U/c$ above 0.3 switches the recommended solver from incompressibleFluid to compressibleFluid. Reynolds below 4000 disables the turbulence model and says so.

Mesh. The O-grid round duct places one core block inside four ring blocks with arc edges on the outer circle, which is what keeps cell skewness low near the wall. Radial grading is solved from the requested first-cell height: the per-cell geometric ratio $r$ satisfies $h_1(r^{n}-1)/(r-1) = t$, and simpleGrading takes $r^{,n-1}$. That is how a y⁺ target derived from the NeqSim fluid reaches the mesh. mesh_warnings() reports when that ratio exceeds 1.3, because the fix for a too-thin first cell is more cells, not a stretched mesh. Any externally generated mesh (Gmsh, Fluent, I-deas, CGNS) can be imported instead, so arbitrary geometry is supported.

Numerics. Second-order linearUpwind on momentum, because first-order upwind smears exactly the local peaks the coupling is trying to measure. checkMesh runs before the solver. Function objects record wall shear stress, y⁺, patch fluxes and patch-average pressures every write, which is what makes the result auditable.

Reading results back. Incompressible OpenFOAM reports kinematic pressure and kinematic wall shear in m²/s²; both are multiplied by density to obtain Pa. Peak and area-average wall shear on the wall patch give the peak-to-mean enhancement directly. Mass-transfer enhancement follows the friction velocity $u^{*} = \sqrt{\tau/\rho}$:

$$\text{mass transfer enhancement} = \sqrt{\text{shear enhancement}}$$

Quality gate. Three things decide whether a local CFD value means anything.

Tonal aeroacoustic readiness. Overall dBA and a steady mean-flow field do not identify a tonal source. Before meshing a diagnostic case, call assess_aeroacoustic_readiness. It requires the as-built flow path and candidate component to be verified, the actual internal geometry, synchronized narrow-band pressure/acoustic/vibration spectra, the event operating state, and acoustic lengths or termination impedances. Structural supports, clamps, damping, and moving-part properties become mandatory when vibration or valve motion is in scope. Missing evidence returns not_ready, never estimated incident geometry. The minimum ready-case sequence is steady RANS initialization, transient compressible LES/DES with spectral probes, acoustic propagation, and structural modal analysis when required. The method is a readiness gate only; this skill does not yet generate that transient compressible aeroacoustic solver chain.

Multiphase. One flash gives both phases and the interfacial tension, so the superficial velocities follow from the phase volumetric flows and the mixture quantities from the no-slip volume-fraction average. Three dimensionless groups then decide the model:

$$\mathrm{We} = \frac{\rho_c U_m^2 D}{\sigma}, \qquad \mathrm{Fr} = \frac{U_m}{\sqrt{gD}}, \qquad \mathrm{St} = \frac{\rho_d d^2 U_m}{18 \mu_c D}$$

The maximum stable droplet follows Hinze turbulent break-up, $d_{\max} = 0.725 (\sigma/\rho_c)^{3/5} \varepsilon^{-2/5}$, with the duct dissipation rate $\varepsilon = f U_m^3 / 2D$. The screening then reports:

VofOpenFoamCase refuses to build a case the screening did not recommend unless allow_unrecommended_model=True is passed, so the wrong model is a deliberate, recorded decision rather than an accident. The VOF case is transient by necessity (an interface has no steady state), Courant-limited on both the flow and the phase fraction, and uses a compressive vanLeer scheme on alpha so the interface stays sharp. p_rgh carries the hydrostatic head separately, which is what makes gravity driven separation behave.

Python Usage Pattern

Single-phase

from cfd_coupling import (
    CfdCouplingModel, MeshSpec, OpenFoamCase, build_design_basis,
    derive_boundary_conditions, fluid_state_from_neqsim, read_case_results,
)

# 1. Everything known about the component, from wherever it came from.
basis = build_design_basis(
    tag="20-P-001",
    component_kind="pipe",
    sources=[
        {"source": "pid", "reference": "P&ID 20-PID-001 rev C",
         "values": {"nominal_size_inch": 12.0}},
        {"source": "stid", "reference": "STID line 20-P-001",
         "values": {"inside_diameter_m": 0.3048, "length_m": 6.0}},
        {"source": "process_datasheet", "reference": "20-DS-014 rev 2",
         "values": {"temperature_c": 45.0, "pressure_bara": 65.0,
                    "mass_flow_kg_per_h": 120_000.0}},
    ],
)
assert basis.ready_for_meshing, (basis.missing_fields, basis.conflicts)

# 2. Fluid from NeqSim, at the condition on the datasheet.
from neqsim.thermo import TPflash, fluid

gas = fluid("srk")
gas.addComponent("methane", 0.90)
gas.addComponent("ethane", 0.10)
gas.setMixingRule("classic")
gas.setTemperature(basis.value("temperature_c"), "C")
gas.setPressure(basis.value("pressure_bara"), "bara")
gas.setTotalFlowRate(basis.value("mass_flow_kg_per_h"), "kg/hr")
TPflash(gas)
state = fluid_state_from_neqsim(gas, phase="gas")

# 3. Boundary conditions, then a near-wall cell sized for the wall treatment.
boundary = derive_boundary_conditions(
    state, hydraulic_diameter_m=basis.value("inside_diameter_m")
)
model = CfdCouplingModel()
plan = model.plan_wall_resolution(
    density=state.density_kg_per_m3, viscosity=state.viscosity_pa_s,
    velocity=boundary.velocity_m_per_s,
    hydraulic_diameter=boundary.hydraulic_diameter_m, target_y_plus=50.0,
)

# 4. Write, run, read back.
case = OpenFoamCase(
    boundary=boundary,
    mesh=MeshSpec(kind="pipe", diameter_m=basis.value("inside_diameter_m"),
                  length_m=basis.value("length_m"),
                  first_cell_height_m=plan.first_cell_height_m),
    name=basis.tag,
)
case.write("cases/20-P-001")
outcome = case.run("cases/20-P-001")          # "not_executed" without OpenFOAM
results = read_case_results("cases/20-P-001",
                            density_kg_per_m3=state.density_kg_per_m3)

# 5. Gate before using any number, then convert to an engineering factor.
gate = model.assess_quality(
    turbulence_model=boundary.recommended_turbulence_model,
    wall_treatment="wall_function", y_plus=results.y_plus_mean, mesh_levels=1,
)
if gate.verdict != "not_usable" and results.wall_shear_enhancement:
    factor = model.evaluate_local_enhancement(
        location="20-P-001 wall", bulk_velocity=boundary.velocity_m_per_s,
        local_peak_velocity=boundary.velocity_m_per_s,
        bulk_wall_shear=results.mean_wall_shear_pa,
        local_peak_wall_shear=results.peak_wall_shear_pa,
    )

Multiphase

from cfd_coupling import (
    MeshSpec, VofOpenFoamCase, derive_multiphase_conditions,
    multiphase_state_from_neqsim, read_case_results,
)

TPflash(wellstream)                      # a flash that produces gas and liquid
state = multiphase_state_from_neqsim(wellstream)   # both phases plus sigma

conditions = derive_multiphase_conditions(
    state, hydraulic_diameter_m=0.2032, flow_regime="slug",
)
print(conditions.recommended_model, conditions.model_rationale)

if conditions.recommended_model == "vof":
    case = VofOpenFoamCase(
        boundary=conditions,
        mesh=MeshSpec(kind="pipe", diameter_m=0.2032, length_m=4.0, axial_cells=120),
        end_time=8.0,
        gravity=(0.0, -9.80665, 0.0),      # perpendicular to a horizontal pipe axis
    )
    case.write("cases/two-phase-line")
    case.run("cases/two-phase-line")
    results = read_case_results("cases/two-phase-line")
    # results.outlet_dispersed_fraction vs state.dispersed_volume_fraction

Near-wall resolution: let the library solve it, and verify what you got

MeshSpec.first_cell_height_m exists so a y+ target from the fluid state reaches the mesh. The grading is solved by _wall_grading, which brackets the root properly and is reported through mesh_warnings(). Use it. Do not hand-roll the grading maths.

The arithmetic is easy to get wrong in a way that produces a valid-looking mesh. Solving for a fixed last cell is ill-posed: if the cell count cannot span the thickness there is no root, the bisection returns an endpoint, and the endpoint is an expansion ratio of 1 — a perfectly clean uniform mesh. In one case that put the first cell at y+ 27 instead of the requested 0.15, so a 10 um concentration boundary layer sat inside a single 219 um cell and the wall gradient was meaningless. Posed from the wall outwards the sum is monotonic in the expansion ratio and the bisection is well conditioned.

Rules:

• Call mesh_warnings() and print it, every case. Treat "no grading was applied and the y+ target will not be met" as a stop, not a note.
• A mesh helper that cannot satisfy its target must raise, not silently degrade. Guard both ends: expansion ratio above about 1.25, and a wall cell too coarse for the layer being resolved.
• Verify the achieved resolution from the solution, not from the request. Write the yPlus field and read it back. A requested y+ and an achieved y+ are different numbers, and only one of them is evidence.
• Where the answer depends on the near-wall layer, validate against a correlation on the same mesh before quoting a local value — the developed run upstream of the feature should reproduce the analytical wall shear, and for a scalar the textbook Sherwood number. A validation that fails by two orders of magnitude is a good validation; one that is never run lets a plausible wrong number through.

A point peak at a sharp corner is not a converged quantity

Run the mesh study on the quantity you intend to report, not on a convenient one. A convex corner — a square-shouldered weld bead, a sharp step, an unrounded orifice edge — is a singularity in shear and in mass transfer. The gradient there is limited by the cell size, so the point peak grows with refinement instead of converging, and no amount of refinement settles it.

Measured on a weld root protrusion, refining 80 → 110 radial cells gave:

Everything integral is converged; only the point value runs. Report the area-averaged enhancement over a physically meaningful length and state the averaging window. If a local peak is genuinely needed, put the real fillet or root radius into the geometry first — that removes the singularity and makes a point value mean something. Quoting the corner value would be the same error as reading a single-cell maximum out of any CFD, which this skill already warns about; it is just harder to see because the mesh study on the reference quantity looks perfect.

Running the case in a container

OpenFOAM is usually run from an image rather than a host install. Everything the case writes lives inside the container filesystem unless it is on a bind mount, so the case root must be mounted before the solver starts, not after it finishes.

docker run --rm \
  -v "$TASK:/task" \
  -v "$SKILL_SRC:/skill:ro" \
  -v "$HOST_WORK:/work" \
  -e PYTHONPATH=/skill:/task/step2_analysis \
  <cfd-image> bash -lc "cd /task/step2_analysis && python3 my_case.py"

The third mount is the one that gets forgotten: it is the case root.

Rule: mount the case root, or drop --rm. --rm deletes the container filesystem the moment the process exits. If CASE_ROOT (commonly /work/cases) is not bind-mounted, then on exit you lose the mesh, the solved fields and every time directory — leaving only whatever JSON was written to a mounted path. The summary numbers survive; the fields do not, so any later step that samples the solution (surface samples, section planes, figures, a mass-transfer post-solve) forces a full re-solve. On a several-hundred-thousand-cell bend that is tens of minutes thrown away for a missing -v.

Two practical consequences:

• Sample in the same container run that solves. Chain the solve and the sampling in one bash -lc "... && ..." so the fields are guaranteed to still exist, even when the case root is mounted.
• Make the case subset selectable. Expose the geometry variants and mesh levels through environment variables so one case can be re-solved for sampling without repeating the whole matrix, and so the summary JSON can be written to a scratch path rather than overwriting a good result.

Validation Checklist

• basis.ready_for_meshing is true
• basis.ready_for_meshing is true, or every missing field and conflict is resolved and recorded.
• initProperties() ran before properties were read; density and viscosity are non-zero and physical for the phase.
• Reynolds number is above 4000, or the laminar warning has been accepted.
• Mach number is below 0.3, or a compressible solver is used.
• checkMesh reported no failed mesh checks.
• mesh_warnings() is empty, or the near-wall expansion has been accepted.
• mesh_warnings() was printed, and it does not report that no grading was applied.
• The achieved y+ was read back from the solved yPlus field, not assumed from the requested first-cell height.
• Inlet and outlet volumetric flow agree to better than 1 %.
• y⁺ lies inside the band for the wall treatment actually used.
• At least two mesh levels were run before a local peak is quoted.
• Wall shear and pressure were converted from kinematic units to Pa.
• The case root is a bind mount, or the container is not run with --rm, so the solved fields survive for sampling and figures.
• The quality-gate verdict and all findings are carried into the receiving report's assumptions register.

Multiphase, additionally:

• The flash produced the phases expected at the inlet condition, and the continuous phase is the one that actually wets the wall.
• NeqSim returned a physical interfacial tension for the phase pair.
• The recommended model was used, or the override is recorded with a reason.
• A flow-regime screening was supplied rather than relying on volume fraction.
• The outlet dispersed fraction was compared with the inlet flash split.
• The case ran long enough for the interface to develop; a VOF result read at an arbitrary early time is a transient, not an answer.

Common Mistakes

Limitations

Single-phase steady RANS and two-phase volume of fluid are what this skill generates. Lagrangian parcel clouds and Euler-Euler dispersed models are recommended with a reason but not written. Phase change, cavitation, combustion, conjugate heat transfer and mass transfer across the interface are outside scope, and the multiphase case fixes the phase properties at the inlet flash rather than re-flashing along the geometry. The quality gate is a screening filter, not a verification-and-validation review: a usable_with_caution verdict means any derived factor must carry an explicit uncertainty band. Human review by a qualified CFD engineer is required before a CFD-derived factor is used in a design decision. The generated case targets OpenFOAM.org v11+ by default; the legacy flavour covers simpleFoam/interFoam-era releases and the ESI fork, and neither is tested against every intermediate version.

Related NeqSim Functionality

• neqsim.thermodynamicoperations.ThermodynamicOperations#TPflash() and neqsim.thermo.system.SystemInterface#initProperties() — the flash and the property initialisation that supply density, viscosity and speed of sound. Reached from Python as from neqsim.thermo import TPflash, fluid, or as from neqsim import jneqsim for the full Java API.
• neqsim.thermo.phase.PhaseInterface#getDensity, #getViscosity, #getSoundSpeed, #getFlowRate — the per-phase accessors read by fluid_state_from_neqsim.
• neqsim.thermo.system.SystemInterface#getInterfacialTension(int, int) — the interfacial tension between two phases, read by multiphase_state_from_neqsim and written straight into the VOF sigma entry.
• neqsim.process.equipment.stream.Stream — the process-model object a coupled study normally starts from; pass stream.getThermoSystem() to fluid_state_from_neqsim.
• neqsim.process.equipment.pipeline.PipeBeggsAndBrills and neqsim.process.equipment.pipeline.AdiabaticTwoPhasePipe — the one-dimensional hydraulic models whose bulk results the CFD enhancement factors refine.
• This skill does not run any NeqSim calculation itself. It reads a fluid state from a system NeqSim has already flashed, and hands enhancement factors back to NeqSim-based screening models.

Related Skills

• neqsim-fem-coupling - the solid-side companion. This skill resolves the fluid and the boundary layer; that one consumes the resulting film coefficient and resolves the temperature and stress field inside the wall. Hand it the film coefficient and the near-wall heat-flux distribution; take back an effective U-value, a U-multiplier and a metal temperature.- neqsim-flow-accelerated-corrosion — consumes the mass-transfer enhancement factor
• neqsim-two-phase-flow-regime-screening, neqsim-multiphase-flow-slug-screening — supply the flow_regime that drives the multiphase model choice
• neqsim-line-velocity-check, neqsim-pressure-drop-screening — the one-dimensional models CFD refines
• neqsim-flow-induced-vibration-screening, neqsim-acoustic-induced-vibration-screening — pair with unsteady CFD
• neqsim-pid-process-operations, neqsim-technical-document-reading — supply the P&ID topology and the datasheet values that feed the design basis

References

• OpenFOAM Foundation, OpenFOAM User Guide, v11 and later — foamRun, incompressibleFluid, blockMesh, function objects.
• Menter, F. R. (1994). Two-equation eddy-viscosity turbulence models for engineering applications. AIAA Journal, 32(8), 1598–1605.
• Roache, P. J. (1994). Perspective: a method for uniform reporting of grid refinement studies. Journal of Fluids Engineering, 116(3), 405–413.
• ASME V&V 20-2009, Standard for Verification and Validation in Computational Fluid Dynamics and Heat Transfer.
• Hirt, C. W., & Nichols, B. D. (1981). Volume of fluid (VOF) method for the dynamics of free boundaries. Journal of Computational Physics, 39(1), 201-225.
• Hinze, J. O. (1955). Fundamentals of the hydrodynamic mechanism of splitting in dispersion processes. AIChE Journal, 1(3), 289-295.
• Pope, S. B. (2000). Turbulent Flows. Cambridge University Press — wall functions, friction velocity, near-wall scaling.
• Hirt, C. W., & Nichols, B. D. (1981). Volume of fluid (VOF) method for the dynamics of free boundaries. Journal of Computational Physics, 39(1), 201–225.
• Hinze, J. O. (1955). Fundamentals of the hydrodynamic mechanism of splitting in dispersion processes. AIChE Journal, 1(3), 289–295.