Interatomic potentials: Achievements and challenges
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 …
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
Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous
materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal …
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
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 …
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
The thermophysical properties of aqueous electrolyte solutions are of interest for
applications such as water electrolyzers and fuel cells. Molecular dynamics (MD) and …
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
We developed an open-source chemical reaction equilibrium solver in Python (CASpy,
https://github. com/omoultosEthTuDelft/CASpy) to compute the concentration of species in …
https://github. com/omoultosEthTuDelft/CASpy) to compute the concentration of species in …
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 …
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
We present a new molecular simulation code, Brick-CFCMC, for performing Monte Carlo
simulations using state-of-the-art simulation techniques. The Continuous Fractional …
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
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 …
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 …
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
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 …
glycol (MEG) is relevant for a number of industrial applications such as separation …