Molecular modeling and simulation of thermophysical properties: Application to pure substances and mixtures

TL;DR

This paper reviews the development and application of molecular models for predicting thermophysical properties of pure substances and mixtures, demonstrating high accuracy and predictive power through simulations of specific compounds.

Contribution

It presents a comprehensive set of molecular models with high accuracy for thermophysical properties and applies these models to study pure substances and nucleation processes.

Findings

Models reproduce vapor pressure, density, and enthalpy with high accuracy

Simulation results for ethylene oxide and ammonia show strong predictive capabilities

Molecular-level insights into nucleation processes are discussed

Abstract

At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of vaporization with a technical accuracy of less than 5%, less than 1%, and less than 5% deviation compared to experimental data, respectively. Simulation results are outlined for the pure substances ethylene oxide and ammonia, demonstrating the outstanding predictive power of the applied methods. Secondly, nucleation processes are discussed. Underlying effects on are studied on the molecular level.