A new molecular simulation method for the calculation of vapour-liquid equilibria of mixtures is presented. In this method, the independent thermodynamic variables are temperature and liquid composition. In the first step, one isobaric isothermal simulation for the liquid phase is performed, in which the chemical potentials of all components and their derivatives with respect to the pressure, i...

A Lagrangian-Eulerian methodology is developed for the numerical simulation of a gas-solid reactive flow. The SO2-NOx Adsorption Process (SNAP) is taken as a test case. A three-dimensional time dependent simulation is performed. A notional particle based Monte-Carlo algorithm is used to solve the transported composition Probability Density Function (PDF) equations to determine the gas phase com...

This paper investigates how software composition and transformation can be applied to domain specific languages used today in modeling and simulation of physical systems. More specifically, we address the composition and transformation of the Modelica language. The composition targets the ModelicaXML dialect which is the XML representation of the Modelica language. By extending the COMPOST conc...