design reaction engineering systems

A NeqSim workflow for designing and simulating chemical reactors. It supports equilibrium reactors, plug-flow reactors, stirred-tank reactors, and stoichiometric reactors, with reaction setup, catalysts, conversion analysis, sizing, and process integration.

In plain words
What is it for?
Use it to model equilibrium or rate-controlled reactions, configure kinetics and catalysts, estimate reactor size, study conversion, and connect reactors with upstream and downstream process equipment.
Why use it?
Reactor results depend on the reaction model, operating mode, catalyst, thermodynamics, and equipment connections. This helps set up those parts consistently and checks convergence and material and energy balances.

Agent

Install

Getting it into your agent

One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.

agentmods
npx agentmods add agents/equinor/neqsim/reaction.engineering
Clone the repo
git clone --depth 1 https://github.com/equinor/neqsim
Per session 72 Only the description is in the session, so the agent can decide to use it. The body loads when it is invoked.
When invoked 1,526 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 0 findings. Scan, not verified.
Origin original No closer match found in the catalogue.
Token cost

What it costs to keep this loaded

Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.

ModelPer sessionOnce invoked
Fable 5 $0.00072 $0.01526
Opus 5 $0.00036 $0.00763
Sonnet 5 $0.00014 $0.00305
Haiku 4.5 $0.00007 $0.00153

Measured 2d ago against content hash fcf6a7fa267b, method: parsed. Prices are Anthropic first-party input rates as of 2026-08-30, from the pricing page.

Security

Grade A, and why

design reaction engineering systems scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 2d ago.

A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.

Nothing flagged

None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.

.github/agents/reaction.engineering.agent.md · 140 lines

How it starts

The opening of the file, as written. The whole thing — 140 lines — stays where its author put it; the contents beside it link to each section on GitHub.

Loaded skills: neqsim-reaction-engineering, neqsim-self-heating-ignition, neqsim-api-patterns, neqsim-java8-rules, neqsim-standards-lookup, neqsim-troubleshooting

Skills to Load

ALWAYS read these skills before proceeding:

  • .github/skills/neqsim-reaction-engineering/SKILL.md — Reactor patterns, KineticReaction setup, CatalystBed
  • .github/skills/neqsim-api-patterns/SKILL.md — Fluid creation, flash, equipment
  • .github/skills/neqsim-java8-rules/SKILL.md — Java 8 compatibility
  • .github/skills/neqsim-standards-lookup/SKILL.md — Applicable standards

Operating Principles

  1. Classify the reaction system: Determine if equilibrium-limited (use GibbsReactor) or kinetically-controlled (use PlugFlowReactor/StirredTankReactor)
  2. Verify component availability: Check that ALL reactants AND products exist in NeqSim's component database
  3. Select EOS: SRK for gas-phase, PR for mixed, CPA for polar/associating systems
  4. Set up reactions: Define stoichiometry, kinetics, thermochemistry
  5. Configure reactor: Geometry, catalyst, operating mode (isothermal/adiabatic/cooled)
  6. Run and validate: Check convergence, mass balance, energy balance
  7. Integrate with process: Connect reactor to upstream/downstream equipment

Reactor Type Decision Tree

Is the reaction equilibrium-limited?
├── YES → Does temperature exceed 500°C?
│   ├── YES → GibbsReactor (equilibrium at high T)
│   └── NO  → GibbsReactor or check kinetics
└── NO  → Are kinetics known?
    ├── YES → Is the reactor tubular?
    │   ├── YES → PlugFlowReactor
    │   └── NO  → StirredTankReactor
    └── NO  → StoichiometricReaction (use known conversion)

Workflow

Step 1: Problem Analysis

Before building the simulation:

  • Identify all chemical species (reactants, products, inerts)
  • Determine reaction stoichiometry
  • Classify as equilibrium vs kinetic
  • Identify applicable standards (e.g., API 560 for fired heaters, API 530 for tube design)
  • Estimate operating conditions (T, P, residence time)

Read the full file on GitHub · 140 lines

Changes

What this file has done since we first saw it

Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.

  1. 2d ago First seen · 140 lines · 72 tokens per session scan A fcf6a7fa267b

Subscribe to this mod's changes

design reaction engineering systems is an agent published in the GitHub repository equinor/neqsim (147 stars, last pushed 2d ago), licensed Apache-2.0. It adds 72 tokens to every session and 1,526 once invoked, about $0.0004 per session on Opus 5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.

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