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 …
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …
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 …
NaBH4 releases H2 through a hydrolysis reaction in which aqueous NaB (OH) 4 is formed …
Mechanistic Basis of Conductivity in Carbon Dioxide-Expanded Electrolytes: A Joint Experimental–Theoretical Study
CK Nilles, AK Borkowski, ER Bartlett… - Journal of the …, 2024 - ACS Publications
Electrolyte conductivity contributes to the efficiency of devices for electrochemical
conversion of carbon dioxide (CO2) into useful chemicals, but the effect of the dissolution of …
conversion of carbon dioxide (CO2) into useful chemicals, but the effect of the dissolution of …
Coupled ion transport in concentrated PEO–LiTFSI polymer electrolytes
Understanding how microscopic mechanisms govern macroscopic transport properties is
important for development of improved electrolytes for Li-ion batteries. The archetypal …
important for development of improved electrolytes for Li-ion batteries. The archetypal …
[HTML][HTML] Transport coefficients for ion and solvent coupling. The case of the lithium-ion battery electrolyte
Transport properties are essential for the understanding and modeling of electrochemical
cells, in particular complex systems like lithium-ion batteries. In this study, we demonstrate …
cells, in particular complex systems like lithium-ion batteries. In this study, we demonstrate …
Electrokinetic properties of NaCl solution via molecular dynamics simulations with scaled-charge electrolytes
Scaling ionic charges has become an alternative to polarizable force fields for representing
indirect charge transfer effects in molecular simulations. In our work, we apply molecular …
indirect charge transfer effects in molecular simulations. In our work, we apply molecular …
Balancing Group I Monatomic Ion–Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field
Molecular dynamics (MD) simulations are a commonly used method for investigating
molecular behavior at the atomic level. Achieving reliable MD simulation results …
molecular behavior at the atomic level. Achieving reliable MD simulation results …
A Reverse Nonequilibrium Molecular Dynamics Algorithm for Coupled Mass and Heat Transport in Mixtures
CR Drisko, JD Gezelter - Journal of Chemical Theory and …, 2024 - ACS Publications
We present a new method for introducing stable nonequilibrium concentration gradients in
molecular dynamics simulations of mixtures. This method extends earlier reverse …
molecular dynamics simulations of mixtures. This method extends earlier reverse …
Local Temperature Measurement in Molecular Dynamics Simulations with Rigid Constraints
Constraining molecules in simulations (such as with constant bond lengths and/or angles)
reduces their degrees of freedom (DoF), which in turn affects temperature calculations in …
reduces their degrees of freedom (DoF), which in turn affects temperature calculations in …
Pectin alignment induced changes in ion solvation structure in ethylene carbonate-based liquid electrolytes
Classical molecular dynamics simulations are used to explore the impact of the alignment of
pectin over the randomized configuration on ion solvation structure in pectin-loaded …
pectin over the randomized configuration on ion solvation structure in pectin-loaded …