Interatomic potentials: Achievements and challenges

MH Müser, SV Sukhomlinov, L Pastewka - Advances in Physics: X, 2023 - Taylor & Francis
Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …

Design, parameterization, and implementation of atomic force fields for adsorption in nanoporous materials

D Dubbeldam, KS Walton, TJH Vlugt… - Advanced Theory and …, 2019 - Wiley Online Library
Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous
materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal …

Interfacial Tensions, Solubilities, and Transport Properties of the H2/H2O/NaCl System: A Molecular Simulation Study

WA Van Rooijen, P Habibi, K Xu, P Dey… - Journal of Chemical & …, 2023 - ACS Publications
Data for several key thermodynamic and transport properties needed for technologies using
hydrogen (H2), such as underground H2 storage and H2O electrolysis are scarce or …

A New Force Field for OH for Computing Thermodynamic and Transport Properties of H2 and O2 in Aqueous NaOH and KOH Solutions

P Habibi, A Rahbari, S Blazquez, C Vega… - The Journal of …, 2022 - ACS Publications
The thermophysical properties of aqueous electrolyte solutions are of interest for
applications such as water electrolyzers and fuel cells. Molecular dynamics (MD) and …

Solving chemical absorption equilibria using free energy and quantum chemistry calculations: methodology, limitations, and new open-source software

HM Polat, F de Meyer, C Houriez… - Journal of chemical …, 2023 - ACS Publications
We developed an open-source chemical reaction equilibrium solver in Python (CASpy,
https://github. com/omoultosEthTuDelft/CASpy) to compute the concentration of species in …

Solubility of water in hydrogen at high pressures: a molecular simulation study

A Rahbari, J Brenkman, R Hens… - Journal of Chemical & …, 2019 - ACS Publications
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 …

Brick-CFCMC: Open source software for Monte Carlo simulations of phase and reaction equilibria using the continuous fractional component method

R Hens, A Rahbari, S Caro-Ortiz… - Journal of chemical …, 2020 - ACS Publications
We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo
simulations using state-of-the-art simulation techniques. The Continuous Fractional …

Machine learning for reparameterization of four-site water models: TIP4P-BG and TIP4P-BGT

H Ye, J Wang, Y Zheng, H Zhang… - Physical Chemistry …, 2021 - pubs.rsc.org
Parameterizing an effective water model is a challenging issue because of the difficulty in
maintaining a comprehensive balance among the diverse physical properties of water with a …

Non-Ewald methods for evaluating the electrostatic interactions of charge systems: similarity and difference

I Fukuda, H Nakamura - Biophysical Reviews, 2022 - Springer
In molecular simulations, it is essential to properly calculate the electrostatic interactions of
particles in the physical system of interest. Here we consider a method called the non-Ewald …

Solubility of carbon dioxide, hydrogen sulfide, methane, and nitrogen in monoethylene glycol; experiments and molecular simulation

N Dawass, RR Wanderley, M Ramdin… - Journal of Chemical & …, 2020 - ACS Publications
Knowledge on the solubility of gases, especially carbon dioxide (CO2), in monoethylene
glycol (MEG) is relevant for a number of industrial applications such as separation …