Molecular dynamics simulations of the liquid-vapor interface of acetone-water mixtures of different compositions, covering the entire composition range have been performed on the canonical (N, V, T) ensemble at 298 K, using a model combination that excellently describes the mixing properties of these compounds. The properties of the intrinsic liquid surfaces have been analyzed in terms of the Identification of the Truly Interfacial Molecules (ITIM) method. Thus, the composition, width, roughness, and separation of the subsurface molecular layers, as well as self-association, orientation, and dynamics of exchange with the bulk phase of the surface molecules have been analyzed in detail. Our results show that acetone molecules are strongly ad...
Undoubtedly, water is the most abundant and important molecular liquid and is likely the most necess...
The liquid–vapor interface of N,N-dimethylformamide (DMF)–water mixtures, spanning the entire compos...
In modern chemical engineering, process intensification is realised by introducing a nano- or micro-...
Molecular dynamics simulations of the liquid-vapor interface of acetone-methanol mixtures of differe...
The orientation, structure, and energetics of the vapor/acetone-water interface are studied with sum...
Chemical reactions occur ubiquitously at the air/water interfaces of oceans and rivers, as well as o...
Monte Carlo simulation results for pure liquid acetone and water-acetone mixtures calculated in the ...
The equilibrium and dynamical properties of the liquid-vapor interface of pure acetonitrile are stud...
Molecular dynamics simulations, employing the transferable potentials for phase equilibria-united at...
The objective of this research is to provide molecular-level insight on the adsorption andinterfacia...
It is well-known that classical molecular dynamics simulations of acetone–water mixtures lead to a s...
International audienceThe adsorption isotherm of acetone at the surface of Ih ice has been determine...
We present results from molecular dynamics simulations that examine microscopic characteristics of m...
Molecular dynamics simulations of the liquid-vapour interface of water-methylamine mixtures of eight...
The interfacial behavior of 4-n-hexyl-4-cyanobiphenyl (6CB) molecules at the air-water interface is ...
Undoubtedly, water is the most abundant and important molecular liquid and is likely the most necess...
The liquid–vapor interface of N,N-dimethylformamide (DMF)–water mixtures, spanning the entire compos...
In modern chemical engineering, process intensification is realised by introducing a nano- or micro-...
Molecular dynamics simulations of the liquid-vapor interface of acetone-methanol mixtures of differe...
The orientation, structure, and energetics of the vapor/acetone-water interface are studied with sum...
Chemical reactions occur ubiquitously at the air/water interfaces of oceans and rivers, as well as o...
Monte Carlo simulation results for pure liquid acetone and water-acetone mixtures calculated in the ...
The equilibrium and dynamical properties of the liquid-vapor interface of pure acetonitrile are stud...
Molecular dynamics simulations, employing the transferable potentials for phase equilibria-united at...
The objective of this research is to provide molecular-level insight on the adsorption andinterfacia...
It is well-known that classical molecular dynamics simulations of acetone–water mixtures lead to a s...
International audienceThe adsorption isotherm of acetone at the surface of Ih ice has been determine...
We present results from molecular dynamics simulations that examine microscopic characteristics of m...
Molecular dynamics simulations of the liquid-vapour interface of water-methylamine mixtures of eight...
The interfacial behavior of 4-n-hexyl-4-cyanobiphenyl (6CB) molecules at the air-water interface is ...
Undoubtedly, water is the most abundant and important molecular liquid and is likely the most necess...
The liquid–vapor interface of N,N-dimethylformamide (DMF)–water mixtures, spanning the entire compos...
In modern chemical engineering, process intensification is realised by introducing a nano- or micro-...