Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields

Non-polarizable force fields fail to accurately predict free energies of aqueous electrolytes without compromising the predictive ability for densities and transport properties. A new approach is presented in which (1) TIP4P/2005 water and scaled charge force fields are used to describe the interactions in the liquid phase and (2) an additional...

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 completely missing. Force field-based Molecular Dynamics (MD) and Continuous Fractional Component Monte Carlo (CFCMC) simulations are...

Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property

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 (charge q = ±1 e) do not reproduce the experimental values of electrical conductivities, viscosities, and diffusion coefficients. Recently, we proposed the idea of using...

Thermodynamic and Transport Properties of H₂/H₂O/NaB(OH)₄ Mixtures Using the Delft Force Field (DFF/B(OH)₄^-)

Sodium borohydride (NaBH₄) has a high hydrogen (H₂ ) gravimetric capacity of 10.7 wt %. NaBH₄ releases H₂ through a hydrolysis reaction in which aqueous NaB(OH)₄ is formed as a byproduct. NaB(OH)₄ strongly influences the thermophysical properties of aqueous solutions (i.e.,...

Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study

Lithium (Li) dopants have garnered attention as a means to enhance hydrogen (H₂) binding energies and capacities in 2D boron-based materials. However, it is unclear if and how these dopants affect H₂ dissociation and chemisorption. Using density functional theory (DFT) and nudged elastic band (NEB) calculations, reaction...

A New Force Field for OH^-for Computing Thermodynamic and Transport Properties of H₂and O₂in 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 continuous fractional component Monte Carlo (CFCMC) simulations are used to calculate densities, transport properties (i.e., self-diffusivities and dynamic viscosities), and...

Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide

Two-dimensional (2D) boron-based materials are receiving much attention as H2 storage media due to the low atomic mass of boron and the stability of decorating alkali metals on the surface, which enhance interactions with H2. This work investigates the suitability of Li, Na, and K decorations on 2D honeycomb borophene oxide (B2O) for H2...