Molecular simulations can elucidate atomistic-level mechanisms of key biological
processes, which are often hardly accessible to experiment. However, the results of the …

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 interfacial tension (IFT) between the reservoir fluids and the solubilities of the injected
hydrogen and cushion gas in the underground brine plays a critical role in the security and …

In this work, we discuss the use of scaled charges when develo** force fields for NaCl in
water. We shall develop force fields for Na+ and Cl− using the following values for the …

In this work, an extension of the Madrid-2019 force field is presented. We have added the
cations Rb+ and Cs+ and the anions F−, Br−, and I−. These ions were the remaining alkaline …

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 …

In this paper, the solubility of methane in water along the 400 bar isobar is determined by
computer simulations using the TIP4P/Ice force field for water and a simple LJ model for …

Underground porous formations provide significant storage capacity for H2 and CO2,
making them a promising solution to aid energy needs and mitigate CO2 emissions. The …

Salt aqueous solutions are relevant in many fields, ranging from biological systems to
seawater. Thus, the availability of a force-field that is able to reproduce the thermodynamic …

Multivalent proteins and nucleic acids can self-assemble into biomolecular condensates that
contribute to compartmentalize the cell interior. Computer simulations offer a unique view to …