MCP Getting Started: Connect Your LLM to NeqSim

This tutorial gets an external LLM agent running real thermodynamic calculations through NeqSim in under 5 minutes.

Prerequisites

Requirement Version
JDK 17+
Maven 3.9+ (or use the bundled mvnw wrapper)

1. Build the MCP Server (2 minutes)

# Clone and build NeqSim core
git clone https://github.com/equinor/neqsim.git
cd neqsim
./mvnw install -DskipTests -Dmaven.javadoc.skip=true

# Build the MCP server
cd neqsim-mcp-server
../mvnw package -DskipTests -Dmaven.javadoc.skip=true

This produces a single jar: neqsim-mcp-server/target/neqsim-mcp-server-1.0.0-SNAPSHOT-runner.jar (~55 MB).

2. Connect to Your LLM Client (1 minute)

VS Code Copilot

Add to .vscode/mcp.json:

{
  "servers": {
    "neqsim": {
      "type": "stdio",
      "command": "java",
      "args": ["-jar", "/path/to/neqsim-mcp-server-1.0.0-SNAPSHOT-runner.jar"]
    }
  }
}

Claude Desktop

Add to claude_desktop_config.json:

{
  "mcpServers": {
    "neqsim": {
      "command": "java",
      "args": ["-jar", "/path/to/neqsim-mcp-server-1.0.0-SNAPSHOT-runner.jar"]
    }
  }
}

Cursor / Other MCP Clients

Use the same STDIO transport — the server reads JSON-RPC from stdin and writes responses to stdout.

3. Your First Calculation (30 seconds)

Ask the LLM:

“What is the density of natural gas (90% methane, 10% ethane) at 80 bara and 35°C?”

The LLM will call runFlash behind the scenes and respond with something like:

“The gas density is approximately 62.3 kg/m³ at 80 bara and 35°C (SRK equation of state, single gas phase, Z-factor = 0.88).”

Which Tool Should I Use?

The MCP server exposes several tools. Here’s how to pick the right one:

Need a single property value?
 └─ runFlash (TP, dew point, bubble point, hydrate temp, etc.)

Need properties across a range?
 ├─ getPropertyTable (sweep T or P, get a table of properties)
 └─ runBatch (custom multi-point sweep with full flexibility)

Need the phase boundary?
 └─ getPhaseEnvelope (returns PT bubble/dew curves + cricondenbar)

Need a multi-equipment flowsheet?
 └─ runProcess (JSON process definition → full simulation)

Don't know what's available?
 └─ getCapabilities (structured manifest of everything NeqSim can do)

Need to find a component name?
 └─ searchComponents (fuzzy search: "meth" → methane, methanol, ...)

Want to validate input before running?
 └─ validateInput (catches typos, bad ranges, wrong EOS)

Quick Path vs Full Simulation

Approach Tools When to Use
Quick path runFlash, runBatch, getPropertyTable, getPhaseEnvelope Single answers, sensitivity studies, phase boundaries. No flowsheet needed.
Full simulation runProcess Multi-equipment processes (separator → compressor → cooler, etc.). Requires a JSON process definition.

Common Patterns

Pattern 1: Single Property Lookup

“What is the dew point of this gas at 100 bara?”

The LLM calls runFlash with flashType: "dewPointT".

Pattern 2: Sensitivity Study

“How does gas density change from 10 to 150 bara at 25°C? Give me a table.”

The LLM calls getPropertyTable with sweep: "pressure", or runBatch with cases at different pressures.

Pattern 3: Phase Envelope

“Plot the phase envelope for 85% methane, 10% ethane, 5% propane”

The LLM calls getPhaseEnvelope and gets the PT boundary points back.

Pattern 4: Process Simulation

“Simulate feed gas at 50 bara through a separator, then compress the gas to 120 bara”

The LLM calls runProcess with a JSON definition:

{
  "fluid": {
    "model": "SRK",
    "temperature": 298.15,
    "pressure": 50.0,
    "components": {"methane": 0.85, "ethane": 0.10, "propane": 0.05}
  },
  "process": [
    {"type": "Stream", "name": "feed", "properties": {"flowRate": [50000, "kg/hr"]}},
    {"type": "Separator", "name": "HP Sep", "inlet": "feed"},
    {"type": "Compressor", "name": "Export Comp", "inlet": "HP Sep.gasOut",
     "properties": {"outletPressure": [120, "bara"]}}
  ]
}

Pattern 5: Batch Temperature Sensitivity

“Calculate density at 0, 10, 20, 30, 40, 50°C — all at 80 bara”

The LLM calls runBatch:

{
  "model": "SRK",
  "components": {"methane": 0.85, "ethane": 0.10, "propane": 0.05},
  "flashType": "TP",
  "cases": [
    {"temperature": {"value": 0, "unit": "C"}, "pressure": {"value": 80, "unit": "bara"}},
    {"temperature": {"value": 10, "unit": "C"}, "pressure": {"value": 80, "unit": "bara"}},
    {"temperature": {"value": 20, "unit": "C"}, "pressure": {"value": 80, "unit": "bara"}},
    {"temperature": {"value": 30, "unit": "C"}, "pressure": {"value": 80, "unit": "bara"}},
    {"temperature": {"value": 40, "unit": "C"}, "pressure": {"value": 80, "unit": "bara"}},
    {"temperature": {"value": 50, "unit": "C"}, "pressure": {"value": 80, "unit": "bara"}}
  ]
}

Understanding Provenance

Every response includes a provenance block:

{
  "provenance": {
    "engine": "NeqSim",
    "thermodynamicModel": "SRK",
    "mixingRule": "classic",
    "calculationType": "TP flash",
    "converged": true,
    "computationTimeMs": 45,
    "assumptions": [
      "Ideal gas reference state",
      "Van der Waals one-fluid mixing rules"
    ],
    "limitations": [
      "SRK EOS may under-predict liquid densities by 5-15%",
      "Less accurate for polar/associating compounds (use CPA instead)"
    ],
    "validationsPassed": [
      "Phase stability check passed",
      "Mass balance closure < 1e-10"
    ]
  }
}

Use this to:

EOS Selection Guide

System Recommended EOS Why
Natural gas (C1–C10) SRK or GERG2008 SRK is fast. GERG2008 is reference-quality.
Oil with heavy fractions PR or SRK PR slightly better for liquid density.
Water/methanol/MEG systems CPA Handles hydrogen bonding (association).
CO2-rich (CCS) SRK or PR Good for CO2/hydrocarbon mixtures.
Polymer systems PCSAFT Designed for chain molecules.
High-accuracy gas metering GERG2008 ISO 20765 reference EOS.

Troubleshooting

Problem Solution
Server doesn’t start Check JDK 17+ is installed: java -version
“Component not found” Use searchComponents to find the correct name
Zero density/viscosity The flash may not have converged — check provenance.converged
Slow batch calculations Reduce case count (max 500) or use getPropertyTable for uniform sweeps
Wrong phase results Try CPA for water systems, GERG2008 for custody-quality gas

Next Steps