Role of site-site interaction on the phase equilibria of multiple-site associating fluids in a functionalized slit pore.

Vapor-liquid phase equilibria for multiple sites associating fluids with different associating strengths are investigated in a slit pore using grand-canonical transition matrix Monte Carlo method. The increase of critical temperature from two-site to four-site associating fluids at constant site strength is quite significant as compared to that of the one-site to two-site associating fluids, which is more pronounced at higher associating strength (* = 6). Monomer fraction and cluster size distribution are used to investigate the association of fluid particles in coexistence phases.

Molecular insights into the electrowetting behavior of aqueous ionic liquids.

Molecular dynamics (MD) simulations were applied to investigate the wettability of aqueous hydrophilic and hydrophobic imidazolium-based ionic liquid (IL) nano-droplets on a graphite surface under a perpendicular electric field. Imminent transformation in the droplet configuration was observed at = 0.08 V Å both for hydrophobic ILs 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [EMIM][NTF] and SPC/E water droplets.

The wetting behavior of aqueous imidazolium based ionic liquids: a molecular dynamics study.

Aqueous ionic liquids are of particular interest due to their tunability of physical and chemical properties and a deeper understanding of their structure-property relationship is desired. Molecular dynamics (MD) simulations were conducted to study the wetting behavior of aqueous imidazolium-based ionic liquids (ILs), consisting of a 1-ethyl-3-methylimidazolium [EMIM]+ cation and either a hydrophilic boron tetrafluoride [BF4]- or a hydrophobic bis(trifluoromethylsulfonyl)imide [NTF2]- anion mixed in water. To understand the effect of anion and concentration of ILs at the graphite solid-liquid interface, wettability studies were performed with IL concentrations from 0-50 wt%.

Cassandra: An open source Monte Carlo package for molecular simulation.

Cassandra is an open source atomistic Monte Carlo software package that is effective in simulating the thermodynamic properties of fluids and solids. The different features and algorithms used in Cassandra are described, along with implementation details and theoretical underpinnings to various methods used. Benchmark and example calculations are shown, and information on how users can obtain the package and contribute to it are provided.

Prewetting transitions of one site associating fluids.

Prewetting transitions are studied for Lennard-Jones (LJ) based dimer forming associating fluids, on a structureless surface represented by LJ 9-3 type potential, for various association strengths using grand-canonical transition matrix Monte Carlo (GC-TMMC) and histogram reweighting techniques. Occurrences of prewetting transition are observed for association strengths: epsilon(af)=2.0, 4.