4 papers
Pressure effects in the properties of simple monohydric alcohols. Lessons from molecular dynamics simulations of united atom type UAM-EW model
M. Aguilar, L. Pusztai, O. Pizio
We explore the pressure dependence of a set of properties of simple monohydric alcohols, namely of methanol, ethanol and 1-propanol, by using isobaric-isothermal molecular dynamics…
II. Temperature trends in the properties of simple monohydric alcohols. Molecular dynamics simulations of united atom UAMI-EW model
M. Aguilar, E. Núñez-Rojas, O. Pizio
We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methan…
Towards construction of microscopic model for smart coating of a solid surface
O. Pizio
The density functional approach for classical associating fluids is used to explore the wetting phase diagrams for model systems consisting of water and graphite-like solid surface…
On the temperature, pressure and composition effects in the properties of water-methanol mixtures. I. Density, excess mixing volume and enthalpy, and self-diffusion coefficients from molecular dynamics simulations
M. Cruz Sanchez, V. Trejos Montoya, O. Pizio
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular…