Molecular simulations of interfacial systems: challenges, applications and future perspectives
We present a comprehensive review of methods and applications of molecular simulations
of interfacial systems. We give a detailed overview of the main techniques and major …
of interfacial systems. We give a detailed overview of the main techniques and major …
Recent progress in simulating microscopic ion transport mechanisms at liquid–liquid interfaces
Transport of ions through liquid–liquid interfaces is of fundamental importance to a wide
variety of applications. However, since it is quite challenging for experimentalists to directly …
variety of applications. However, since it is quite challenging for experimentalists to directly …
Molecular forces in liquid–liquid extraction
The phase transfer of ions is driven by gradients of chemical potentials rather than
concentrations alone (ie, by both the molecular forces and entropy). Extraction is a …
concentrations alone (ie, by both the molecular forces and entropy). Extraction is a …
Molecular Dynamics Simulation Prediction of the Partitioning Constants (KH, Kiw, Kia) of 82 Legacy and Emerging Organic Contaminants at the Water–Air …
The tendency of organic contaminants (OCs) to partition between different phases is a key
set of properties that underlie their human and ecological health impacts and the success of …
set of properties that underlie their human and ecological health impacts and the success of …
Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution
Although important for atmospheric processes and gas-phase catalysis, very little is known
about the hydration state of ions in the vapor phase. Here we study the evaporation …
about the hydration state of ions in the vapor phase. Here we study the evaporation …
On the mechanisms of ion adsorption to aqueous interfaces: air-water vs. oil-water
The adsorption of ions to water-hydrophobe interfaces influences a wide range of
phenomena, including chemical reaction rates, ion transport across biological membranes …
phenomena, including chemical reaction rates, ion transport across biological membranes …
Ion transport mechanisms in liquid–liquid interface
Interfacial liquid–liquid ion transport is of crucial importance to biotechnology and industrial
separation processes including nuclear elements and rare earths. A water-in-oil …
separation processes including nuclear elements and rare earths. A water-in-oil …
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] Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces
METHODS We simulate interfaces between liquid water and water vapor, hexane,
graphene, and metallic and nonmetallic graphite. For water, the nonpolarizable SPC/E …
graphene, and metallic and nonmetallic graphite. For water, the nonpolarizable SPC/E …
Competitive interactions at electrolyte/octanol interfaces: A molecular perspective
Much is understood about electrolyte liquid/liquid interfaces, yet the relationships between
ion solvation, adsorption, and the instantaneous surface have not been the topic of …
ion solvation, adsorption, and the instantaneous surface have not been the topic of …