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 …
Dimethyl sulfoxide in a Langmuir trough
Dimethyl sulfoxide (DMSO) is sometimes used as a solvent in the preparation of Langmuir-
Blodgett (LB) films. By analogy with standard volatile solvents, it is often assumed that …
Blodgett (LB) films. By analogy with standard volatile solvents, it is often assumed that …
Statics and dynamics of free and hydrogen-bonded OH groups at the air/water interface
We use classical atomistic molecular dynamics simulations of two water models (SPC/E and
TIP4P/2005) to investigate the orientation and reorientation dynamics of two subpopulations …
TIP4P/2005) to investigate the orientation and reorientation dynamics of two subpopulations …
Floating patches of HCN at the surface of their aqueous solutions–can they make “HCN World” plausible?
The liquid/vapor interface of the aqueous solutions of HCN of different concentrations has
been investigated using molecular dynamics simulation and intrinsic surface analysis …
been investigated using molecular dynamics simulation and intrinsic surface analysis …
Immersion depth of surfactants at the free water surface: A computer simulation and itim analysis study
The adsorption layer of five different surfactants, namely, pentanol, octanol, dodecanol,
dodecyl trimethyl ammonium chloride, and sodium dodecyl sulfate, has been analyzed on …
dodecyl trimethyl ammonium chloride, and sodium dodecyl sulfate, has been analyzed on …
Surface affinity of alkali and halide ions in their aqueous solution: insight from intrinsic density analysis
The surface tension of all aqueous alkali halide solutions is higher than that of pure water.
According to the Gibbs adsorption equation, this indicates a net depletion of these ions in …
According to the Gibbs adsorption equation, this indicates a net depletion of these ions in …
Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid–liquid interface with computer simulations
We introduce the novel concept of an intrinsic free energy profile, allowing one to remove
the artificial smearing caused by thermal capillary waves, which renders difficulties for the …
the artificial smearing caused by thermal capillary waves, which renders difficulties for the …
Thermodynamics of mixing water with dimethyl sulfoxide, as seen from computer simulations
A Idrissi, B Marekha, M Barj… - The Journal of Physical …, 2014 - ACS Publications
The Helmholtz free energy, energy, and entropy of mixing of eight different models of
dimethyl sulfoxide (DMSO) with four widely used water models are calculated at 298 K over …
dimethyl sulfoxide (DMSO) with four widely used water models are calculated at 298 K over …
Liquid–Vapor Interface of Aqueous Ethylene Glycol Solutions: A Molecular Dynamics Study
While the organic constituent in an aqueous binary solution enriches its liquid–vapor (l–v)
interface, the extent of enrichment can depend nonlinearly on its mole fraction. A …
interface, the extent of enrichment can depend nonlinearly on its mole fraction. A …
Temperature and pressure dependence of the properties of the liquid− liquid interface. A computer simulation and identification of the truly interfacial molecules …
LB Partay, G Horvai, P Jedlovszky - The Journal of Physical …, 2010 - ACS Publications
The properties of the interface between water and benzene are investigated in detail on the
basis of 23 Monte Carlo computer simulations performed at various temperatures and …
basis of 23 Monte Carlo computer simulations performed at various temperatures and …