Paramus — Reactor Kinetics Screen

Overview

Build a kinetic model, simulate it across a grid of conditions, and compare conversion/selectivity/ yield. The value is the condition-screening loop + reaction-engineering judgment, not one integration.

Guidance vs execution: kinetic integration runs on a tested Paramus engine with provenance. Do not hand-integrate rate equations in ad-hoc code.

When to Use

• Finding conditions (T, P, residence time, feed ratio) that maximize a target metric
• Comparing kinetic mechanisms or catalysts at the reactor level Do not use for: full CFD reactor modeling (hand off to the CFD engine).

Workflow

Mechanism / reactions + reactor type + condition grid + target metric
  ↓ 1. Build & validate kinetic model → Paramus kinetics tool
  ↓ 2. Set reactor model              → batch / CSTR / PFR
  ↓ 3. Integrate over condition grid  → Paramus kinetics engine
  ↓ 4. Compute metrics                → conversion, selectivity, yield
  ↓ 5. Rank conditions & report       → best conditions + trade-offs + provenance

Procedure

1. Discover tools via search/get_schema ("chemical kinetics", "reactor simulation").
2. Build and validate the kinetic model (units, thermodynamics consistency).
3. Choose the reactor model matching the user's system.
4. Integrate across the condition grid; capture engine version + solver settings.
5. Compute metrics per condition; rank against the target and report trade-offs.

Domain Judgment

• Conversion vs selectivity usually trade off — present the trade-off, not a single "best".
• Check solver convergence/stiffness; flag conditions where integration failed rather than trusting them.
• State assumptions (isothermal? ideal mixing?) explicitly.

Fallbacks

• Kinetics engine unavailable → report; offer a simplified analytic estimate clearly marked as such.
• Endpoint unreachable → stop and report; no local ODE integration.