The number of molecules used in a typical Molecular Dynamics (MD) simulations is orders
of magnitude lower than in the thermodynamic limit. It is therefore essential to correct …

As a general-purpose force field for molecular simulations of layered materials and their fluid
interfaces, Clayff continues to see broad usage in atomistic computational modeling for …

An in-depth review of the available experimental and molecular simulation studies of CO2
diffusion in H2O, which is a central property in important industrial and environmental …

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 …

The thermophysical properties of aqueous electrolyte solutions are of interest for
applications such as water electrolyzers and fuel cells. Molecular dynamics (MD) and …

In this work, we computed electrical conductivities under ambient conditions of aqueous
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …

Electrochemical reduction of carbon dioxide (CO2) to useful products is an emerging power-
to-X concept, which aims to produce chemicals and fuels with renewable electricity instead …

Deep eutectic solvents (DESs) are a new generation of green solvents, which are
considered an environmentally friendly alternative to ionic liquids and volatile organic …

Water transport is one of the major factors responsible for moisture damage in asphalt
pavements. To study the thermodynamics and kinetics of water transport in bitumen and to …

H2-CO2 mixtures find wide-ranging applications, including their growing significance as
synthetic fuels in the transportation industry, relevance in capture technologies for carbon …