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 …
Computational methods to simulate molten salt thermophysical properties
T Porter, MM Vaka, P Steenblik… - Communications …, 2022 - nature.com
Molten salts are important thermal conductors used in molten salt reactors and solar
applications. To use molten salts safely, accurate knowledge of their thermophysical …
applications. To use molten salts safely, accurate knowledge of their thermophysical …
Systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations
SP Kadaoluwa Pathirannahalage… - Journal of Chemical …, 2021 - ACS Publications
Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions,
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …
mixtures, and materials settings. It therefore forms the basis for all molecular dynamics …
Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents
Deep eutectic solvents (DESs) are an emerging class of non-aqueous solvents that are
potentially scalable, easy to prepare and functionalize for many applications ranging from …
potentially scalable, easy to prepare and functionalize for many applications ranging from …
Ionization behavior of nanoporous polyamide membranes
Escalating global water scarcity necessitates high-performance desalination membranes, for
which fundamental understanding of structure–property–performance relationships is …
which fundamental understanding of structure–property–performance relationships is …
Structural, thermodynamic, and transport properties of aqueous reline and ethaline solutions from molecular dynamics simulations
Deep eutectic solvents (DESs) are a new generation of green solvents, which are
considered an environmentally friendly alternative to ionic liquids and volatile organic …
considered an environmentally friendly alternative to ionic liquids and volatile organic …
Structure and dynamics of hydrofluorocarbon/ionic liquid mixtures: an experimental and molecular dynamics study
The physical properties of four ionic liquids (ILs), including 1-n-butyl-3-methylimidazolium
tetrafluoroborate ([C4C1im][BF4]), 1-n-butyl-3-methylimidazolium hexafluorophosphate …
tetrafluoroborate ([C4C1im][BF4]), 1-n-butyl-3-methylimidazolium hexafluorophosphate …
Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement
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 …
diffusion in H2O, which is a central property in important industrial and environmental …
Hydrogen diffusion in organic-rich porous media: implications for hydrogen geo-storage
Subsurface hydrogen storage for large-scale energy supply to decarbonize a variety of
greenhouse gas-emitting activities is gaining momentum worldwide to combat climate …
greenhouse gas-emitting activities is gaining momentum worldwide to combat climate …
How sensitive are physical properties of choline chloride–urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood–Buff theory
Deep eutectic solvents (DESs) have emerged as a cheaper and greener alternative to
conventional organic solvents. Choline chloride (ChCl) mixed with urea at a molar ratio of 1 …
conventional organic solvents. Choline chloride (ChCl) mixed with urea at a molar ratio of 1 …