Thermodynamic Parameter Regression | Chemical Engineering Interview | Skill-Lync Resources
Hard Chemical Thermodynamics Activity Coefficients

How do you regress thermodynamic model parameters from experimental data?

Answer

Parameter regression fits model parameters to minimize difference between calculated and experimental values. Objective function: sum of squared deviations in pressure, temperature, or composition, weighted by experimental uncertainty. Data types: isothermal VLE (T, P, x, y), isobaric VLE, infinite dilution activity coefficients, excess enthalpy, LLE tie lines. Procedure: select model, initialize parameters (from similar systems or UNIFAC prediction), minimize objective using nonlinear optimization (Levenberg-Marquardt), check convergence and parameter correlation. Validation: check consistency tests, predict data not used in regression, examine residual patterns. Tools: Aspen Properties regression, DECHEMA DDB, ThermoFit.

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