14 records found

1

## Authored

## New Features of the Open Source Monte Carlo Software Brick-CFCMC

### Thermodynamic Integration and Hybrid Trial Moves

We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations (https://gitlab.com/ETh_TU_Delft/Brick-CFCMC). The first one is thermodynamic integration for the computation of excess chemical pote ...

## Brick-CFCMC

### Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method

We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Component (CFC) method is implemented for simulations in the NVT/NPT ensembles, the Gibbs Ensemble, the Grand ...

## Molecular Simulation of Phase and Reaction Equilibria

### Software and Algorithm Development

## Corrigendum to “Molecular simulation of the vapor-liquid equilibria of xylene mixtures

### Force field performance, and Wolf vs. Ewald for electrostatic Interactions” (Fluid Phase Equilibria (2019) 485 (239–247), (S037838121830503X), (10.1016/j.fluid.2018.12.006))

In this paper, we review recent advances in the Continuous Fractional Component Monte Carlo (CFCMC) methodology and present a historic overview of the most important developments that have led to this method. The CFCMC method has gained attention for Monte Carlo simulations of ...

We introduce an alternative method to perform free energy calculations for mixtures at multiple temperatures and pressures from a single simulation, by combining umbrella sampling and the continuous fractional component Monte Carlo method. One can perform a simulation of a mix ...

## Molecular simulation of the vapor-liquid equilibria of xylene mixtures

### Force field performance, and Wolf vs. Ewald for electrostatic interactions

## Solubility of water in hydrogen at high pressures

### A molecular simulation study

Hydrogen is one of the most popular alternatives for energy storage. Because of its low volumetric energy density, hydrogen should be compressed for practical storage and transportation purposes. Recently, electrochemical hydrogen compressors (EHCs) have been developed that ar ...

An alternative method for calculating partial molar excess enthalpies and partial molar volumes of components in Monte Carlo (MC) simulations is developed. This method combines the original idea of Frenkel, Ciccotti, and co-workers with the recent continuous fractional compone ...