A new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid–vapor interface of …
A new method is presented to identify the truly interfacial molecules at fluid/fluid interfaces
seen at molecular resolution, a situation that regularly occurs in computer simulations. In the …
seen at molecular resolution, a situation that regularly occurs in computer simulations. In the …
Composition, structure, and mobility of water− acetonitrile mixtures in a silica nanopore studied by molecular dynamics simulations
SM Melnikov, A Höltzel… - Analytical …, 2011 - ACS Publications
To investigate the effect of the nanoscale confinement on the properties of a binary
aqueous− organic solvent mixture, we performed molecular dynamics simulations of the …
aqueous− organic solvent mixture, we performed molecular dynamics simulations of the …
Criegee chemistry on aqueous organic surfaces
S Enami, AJ Colussi - The Journal of Physical Chemistry Letters, 2017 - ACS Publications
In the troposphere, the fate of gas-phase Criegee intermediates (CIs) is deemed to be
determined by their reactions with water molecules. Here it is shown that CIs produced in …
determined by their reactions with water molecules. Here it is shown that CIs produced in …
Characterization of the acetonitrile aqueous solution/vapor interface by liquid-jet X-ray photoelectron spectroscopy
KA Perrine, MHC Van Spyk… - The Journal of …, 2014 - ACS Publications
We report photoelectron spectroscopy measurements from binary acetonitrile–water
solutions, for a wide range of acetonitrile mole fractions (x CH3CN= 0.011–0.90) using a …
solutions, for a wide range of acetonitrile mole fractions (x CH3CN= 0.011–0.90) using a …
Molecular level structure of the liquid/liquid interface. Molecular dynamics simulation and ITIM analysis of the water-CCl 4 system
LB Pártay, G Horvai, P Jedlovszky - Physical Chemistry Chemical …, 2008 - pubs.rsc.org
The molecular level properties of the liquid/liquid interface between water and CCl4 are
analysed in detail on the basis of molecular dynamics computer simulation. This analysis …
analysed in detail on the basis of molecular dynamics computer simulation. This analysis …
First-Principles Simulation Study of Vibrational Spectral Diffusion and Hydrogen Bond Fluctuations in Aqueous Solution of N-Methylacetamide
We have presented a first-principles simulation study of the vibrational spectral diffusion and
hydrogen bond dynamics in an aqueous solution of N-methylacetamide (NMA). We have …
hydrogen bond dynamics in an aqueous solution of N-methylacetamide (NMA). We have …
Structure of the Liquid− Vapor Interface of Water− Acetonitrile Mixtures As Seen from Molecular Dynamics Simulations and Identification of Truly Interfacial Molecules …
LB Pártay, P Jedlovszky, G Horvai - The Journal of Physical …, 2009 - ACS Publications
The surfaces of water− acetonitrile mixtures of four different compositions have been studied
by molecular dynamics computer simulation. In analyzing the molecular level properties of …
by molecular dynamics computer simulation. In analyzing the molecular level properties of …
The effect of pressure on the hydration structure around hydrophobic solute: A molecular dynamics simulation study
R Sarma, S Paul - The Journal of Chemical Physics, 2012 - pubs.aip.org
Molecular dynamics simulations are performed to study the effects of pressure on the
hydrophobic interactions between neopentane molecules immersed in water. Simulations …
hydrophobic interactions between neopentane molecules immersed in water. Simulations …
A first principles simulation study of fluctuations of hydrogen bonds and vibrational frequencies of water at liquid–vapor interface
D Chakraborty, A Chandra - Chemical Physics, 2012 - Elsevier
We present a theoretical study of the structure and dynamics of water–vapor interface by
means of ab initio molecular dynamics simulations. The inhomogeneous density, hydrogen …
means of ab initio molecular dynamics simulations. The inhomogeneous density, hydrogen …
Orientation and structure of acetonitrile in water at the liquid–vapor interface: a molecular dynamics simulation study
We report molecular dynamics simulations of acetonitrile–water binary solutions at
concentrations of 0.032–0.59 mole fraction. We find that at low bulk concentration …
concentrations of 0.032–0.59 mole fraction. We find that at low bulk concentration …