Instantaneous liquid interfaces
We describe and illustrate a simple procedure for identifying a liquid interface from atomic
coordinates. In particular, a coarse-grained density field is constructed, and the interface is …
coordinates. In particular, a coarse-grained density field is constructed, and the interface is …
Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations
The Ångström-scale transport characteristics of water and six different solutes, methanol,
ethanol, 2-propanol, urea, Na+, and Cl-, were studied for a polyamide reverse osmosis (RO) …
ethanol, 2-propanol, urea, Na+, and Cl-, were studied for a polyamide reverse osmosis (RO) …
Molecular mechanisms of thickness-dependent water desalination in polyamide reverse-osmosis membranes
Using non-equilibrium molecular simulations, we systematically elaborate the relationships
among synthesis (membrane's thickness and morphology), atomic-scale transport …
among synthesis (membrane's thickness and morphology), atomic-scale transport …
Effect of different manufacturing methods on polyamide reverse-osmosis membranes for desalination: Insights from molecular dynamics simulations
Membranes are a key technology platform for a broad application of energy-efficient
separations. To best serve the separation demands of industry, the manufacturing processes …
separations. To best serve the separation demands of industry, the manufacturing processes …
Surfactant-enhanced heterogeneity of the aqueous interface drives water extraction into organic solvents
Liquid/liquid extraction (LLE) is one of the most industrially relevant separation methods,
successfully leveraging the variable solubility of solutes (or their complexes) between two …
successfully leveraging the variable solubility of solutes (or their complexes) between two …
[HTML][HTML] Spatial organization of the ions at the free surface of imidazolium-based ionic liquids
Hypothesis Experimental information on the molecular scale structure of ionic liquid
interfaces is controversial, giving rise to two competing scenarios, namely the double layer …
interfaces is controversial, giving rise to two competing scenarios, namely the double layer …
Contribution of different molecules and moieties to the surface tension in aqueous surfactant solutions
Amphiphilic surfactants are changing the surface tension of solutions by adsorbing at their
surfaces. In general, however, little is known about the actual distribution of the surface …
surfaces. In general, however, little is known about the actual distribution of the surface …
Probing solvation electrostatics at the air–water interface
MTC Martins-Costa, MF Ruiz-López - Theoretical Chemistry Accounts, 2023 - Springer
Abstract Using Born–Oppenheimer molecular dynamics simulations with a combined
quantum/classical partition (QM/MM), we analyze the magnitude of the inhomogeneous …
quantum/classical partition (QM/MM), we analyze the magnitude of the inhomogeneous …
Effect of methanol as an amphiphile on water structuring around a hydrate forming gas molecule: Insights from molecular dynamics simulations
KS Sujith - Journal of Molecular Liquids, 2022 - Elsevier
Gas hydrates (GH) are crystalline compounds composed of small hydrophobic molecules
encapsulated within cavities formed by hydrogen bonded water molecules. These …
encapsulated within cavities formed by hydrogen bonded water molecules. These …
Air–liquid interfaces of imidazolium-based [TF 2 N−] ionic liquids: insight from molecular dynamics simulations
We present molecular dynamics simulations of the air–liquid interface for three room
temperature ionic liquids with a common anion: bis (trifluoromethylsulfonyl) imide ([Tf2N]) …
temperature ionic liquids with a common anion: bis (trifluoromethylsulfonyl) imide ([Tf2N]) …