Theory and simulations of ionic liquids in nanoconfinement
Room-temperature ionic liquids (RTILs) have exciting properties such as nonvolatility, large
electrochemical windows, and remarkable variety, drawing much interest in energy storage …
electrochemical windows, and remarkable variety, drawing much interest in energy storage …
Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far
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 …
of magnitude lower than in the thermodynamic limit. It is therefore essential to correct …
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 …
Computation of electrical conductivities of aqueous electrolyte solutions: Two surfaces, one property
S Blazquez, JLF Abascal, J Lagerweij… - Journal of chemical …, 2023 - ACS Publications
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 …
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …
Modified entropy scaling of the transport properties of the Lennard-Jones fluid
Rosenfeld proposed two different scaling approaches to model the transport properties of
fluids, separated by 22 years, one valid in the dilute gas, and another in the liquid phase. In …
fluids, separated by 22 years, one valid in the dilute gas, and another in the liquid phase. In …
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 …
Molecular simulations of organic solvent transport in dense polymer membranes: Solution-diffusion or pore-flow mechanism?
We employed non-equilibrium molecular dynamics simulations and theoretical predictions
to elucidate organic solvent and water transport mechanisms in dense polymer membranes …
to elucidate organic solvent and water transport mechanisms in dense polymer membranes …
A review of laser-induced crystallization from solution
Crystallization abounds in nature and industrial practice. A plethora of indispensable
products ranging from agrochemicals and pharmaceuticals to battery materials are …
products ranging from agrochemicals and pharmaceuticals to battery materials are …
[HTML][HTML] Water diffusion mechanisms in bitumen studied through molecular dynamics simulations
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 …
pavements. To study the thermodynamics and kinetics of water transport in bitumen and to …
OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS
We present a new plugin for LAMMPS for on-the-fly computation of transport properties
(OCTP) in equilibrium molecular dynamics. OCTP computes the self-and Maxwell–Stefan …
(OCTP) in equilibrium molecular dynamics. OCTP computes the self-and Maxwell–Stefan …