neqsim-reaction-engineering

Reaction Engineering Patterns

Guide for chemical reactor modeling in NeqSim using the reactor equipment classes.

Reactor Type Selection

Equilibrium Reactor (GibbsReactor)

Best for high-temperature reactions where equilibrium is reached.

Setup Pattern

import neqsim.process.equipment.reactor.GibbsReactor;
import neqsim.process.equipment.stream.Stream;
import neqsim.thermo.system.SystemSrkEos;

// Create feed fluid with reactants
SystemInterface fluid = new SystemSrkEos(273.15 + 800.0, 30.0);
fluid.addComponent("methane", 1.0);
fluid.addComponent("water", 3.0);      // Steam-to-carbon ratio = 3
fluid.addComponent("hydrogen", 0.0001); // Products must be present
fluid.addComponent("CO", 0.0001);
fluid.addComponent("CO2", 0.0001);
fluid.setMixingRule("classic");

Stream feed = new Stream("feed", fluid);
feed.setFlowRate(1000.0, "kg/hr");

// Configure Gibbs reactor
GibbsReactor reactor = new GibbsReactor("SMR Reactor", feed);
reactor.setEnergyMode(GibbsReactor.EnergyMode.ISOTHERMAL);
reactor.setMaxIterations(5000);
reactor.setConvergenceTolerance(1e-8);
reactor.addInertComponent("nitrogen");  // Exclude from reaction
reactor.run();

// Check results
if (reactor.hasConverged()) {
    Stream outlet = (Stream) reactor.getOutletStream();
    double methaneConversion = reactor.getComponentConversion("methane");
    double massBalErr = reactor.getMassBalanceError();
}