Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials
A novel test-area (TA) technique for the direct simulation of the interfacial tension of systems
interacting through arbitrary intermolecular potentials is presented in this paper. The most …
interacting through arbitrary intermolecular potentials is presented in this paper. The most …
Oscillatory surface tension due to finite-size effects
The simulation results of surface tension at the liquid-vapor interface are presented for fluids
interacting with Lennard Jones and square-well potentials. From the simulation of liquids we …
interacting with Lennard Jones and square-well potentials. From the simulation of liquids we …
Surface tension and vapor–liquid phase coexistence of the square-well fluid
Interfacial properties are of fundamental interest in many technological processes.
Understanding of interfacial behaviors can be aided by the application of theory and …
Understanding of interfacial behaviors can be aided by the application of theory and …
An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of …
A Helmholtz free energy density functional is developed to describe the vapor-liquid
interface of associating chain molecules. The functional is based on the statistical …
interface of associating chain molecules. The functional is based on the statistical …
Interfacial properties of Lennard-Jones chains by direct simulation and density gradient theory
We perform a series of molecular dynamics simulations of Lennard-Jones chains systems,
up to tetramers, in order to investigate the influence of temperature and chain length on their …
up to tetramers, in order to investigate the influence of temperature and chain length on their …
Some issues on the calculation of interfacial properties by molecular simulation
Some of the pitfalls that may befall molecular simulations of interfaces are discussed. They
are all related to the calculation of the pressure tensor profiles, which are needed in order to …
are all related to the calculation of the pressure tensor profiles, which are needed in order to …
Surface tension and vapor-liquid phase coexistence of confined square-well fluid
Phase equilibria of a square-well fluid in planar slit pores with varying slit width are
investigated by applying the grand-canonical transition-matrix Monte Carlo (GC-TMMC) with …
investigated by applying the grand-canonical transition-matrix Monte Carlo (GC-TMMC) with …
Optimized equation of the state of the square-well fluid of variable range based on a fourth-order free-energy expansion
R Espíndola-Heredia, F del Río… - The Journal of chemical …, 2009 - pubs.aip.org
The free energy of square-well (SW) systems of hard-core diameter σ with ranges 1≤ λ≤ 3
is expanded in a perturbation series. This interval covers most ranges of interest, from short …
is expanded in a perturbation series. This interval covers most ranges of interest, from short …
Effect of higher H2S concentration over CO2 in acid gas mixtures during geosequestration
Decarbonisation of most industrial processes is imperative to achieve climate neutrality. In
oil and gas, carbon dioxide (CO2) and natural gas are being discovered together with …
oil and gas, carbon dioxide (CO2) and natural gas are being discovered together with …
Some interfacial properties of water and co2/h2s at quasireservoir conditions: a molecular dynamics study
Interfacial properties are important in the process of geosequestering acid gases in the
presence of formation water. However, to a considerable extent, the information from …
presence of formation water. However, to a considerable extent, the information from …