Molecular dynamics simulation of liquid 2-heptanone, pure and saturated with water

Article Abstract:

A study was conducted on liquid-to-liquid interfaces at the molecular level and of charge-transfer processes across them. Results of molecular dynamics simulations of pure liquid 2-heptanone and water saturated 2-heptanone are presented. These results can be considered a referential state for the theoretical investigations of the interfacial region and ion transfer between water and 2-heptanone that are being conducted.

Ion exchange, Charge transfer, Solvents, Solution (Chemistry), Solutions (Chemistry)

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Liquid-vapor interfaces of simple electrolyte solutions: molecular dynamics results for ions in stockmayer fluids

Article Abstract:

Study is done on the equilibrium and dynamical properties of liquid-vapor interfaces of electrolyte solutions by applying a simple model where the ions are represented by charged Lennard-Jones particles. It was observed that the ions prefer to stay in the interior of the solutions and tend to avoid the surface areas.

Analysis, Molecular dynamics, Atomic properties

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Molecular simulation of the interface between two immiscible electrolyte solutions

Article Abstract:

The properties of an interface between two immiscible electrolyte solutions by using high concentrations of an ionic salt in the aqueous phase are analyzed. The ionic density profiles show a monotonic decrease as the ions approach interface.

Chemistry, Physical and theoretical, Physical chemistry

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