runChemistry MCP Tool Reference

The NeqSim MCP server exposes the chemistry stack through a single tool, runChemistry, that accepts a JSON specification with an analysis field and analysis-specific parameters.

All responses follow the standard NeqSim MCP envelope:

{
  "status": "success",
  "analysis": "<name>",
  "data": { ... },
  "provenance": {
    "calculationType": "chemistry: <name>",
    "converged": true,
    "computationTimeMs": 12
  }
}

On failure: {"status":"error","errors":[{"code","message","remediation"}]}.

Analyses

electrolyteScale

Davies activity-coefficient saturation indices for CaCO3, BaSO4, CaSO4, SrSO4. Standards: NACE TM0374, NORSOK M-001.

Field Unit Default
temperature_C °C 60
pressure_bara bara 50
pH – 6.5
pCO2_bar bar 1.0
ca_mgL, ba_mgL, sr_mgL, mg_mgL, na_mgL, k_mgL, fe_mgL mg/L 0
cl_mgL, so4_mgL, hco3_mgL, co3_mgL mg/L 0

mechanisticCorrosion

NORSOK M-506 base rate × Nesic mass-transfer (Sherwood correlation) × Langmuir inhibitor reduction. Standards: NORSOK M-506, NACE SP0775.

Field Unit Default
temperature_C °C 60
pressure_bara bara 80
co2_mol, h2s_mol mol fraction 0.05 / 0
pH – 5.5
bicarb_mgL mg/L 100
ionicStrength_molL mol/L 0.5
velocity_ms m/s 2.0
diameter_m m 0.15
density_kgm3 kg/m³ 1000
viscosity_pas Pa·s 1e-3
dose_mgL mg/L 0
kAdsRef, dHads_kJmol, thetaMax, molarMass_gmol – optional override of inhibitor isotherm

langmuirInhibitor

Adsorption isotherm and dose-for-efficiency lookup. Standards: NACE SP0775.

Field Unit Default
temperature_C °C 60
dose_mgL mg/L 50
targetEfficiency – optional, returns doseForTargetEfficiency_mgL
kAdsRef, dHads_kJmol, thetaMax, molarMass_gmol – optional

packedBedScavenger

1D plug-flow H2S scavenger breakthrough simulator. Standards: NACE TM0169.

Field Unit Default
diameter_m, height_m m 0.5 / 2.0
voidage – 0.4
loading_mol_kg mol H2S / kg media 5.0
bulkDensity_kgm3 kg/m³ 1100
stoichiometricRatio mol H2S / mol active site 1.0
k_per_s 1/s 5.0
cInlet_molm3 mol/m³ 1.0
flow_m3s m³/s 0.005
nCells, nTimeSteps – 50 / auto
simTime_s s 30 days
breakthroughFraction – 0.05

See also