Liquid-vapor interfaces of water-acetonitrile mixtures of varying composition

Paul, Sandip ; Chandra, Amalendu (2005) Liquid-vapor interfaces of water-acetonitrile mixtures of varying composition Journal of Chemical Physics, 123 (18). 184706_1-184706_8. ISSN 1674-0068

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Detailed molecular-dynamics simulations are carried out to investigate the equilibrium and dynamical properties of water-acetonitrile mixtures of varying composition. Altogether, we have simulated eight different systems of different concentrations of acetonitrile. The inhomogeneous density and anisotropic orientational profiles at interfaces, surface tension, and also the distribution of hydrogen bonds are calculated for both water and acetonitrile molecules. The dynamical aspects of the interfaces are investigated in terms of the anisotropic diffusion and dipole orientational relaxation of interfacial water and acetonitrile molecules. For both structural and dynamical properties, the behaviors of the interfaces are compared with those of the corresponding bulk phases. A comparison between the present theoretical results and experimental findings, wherever available, is also made to verify the usefulness of the molecular models employed in the present study for predicting interfacial properties.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Water; Organic Compounds; Molecular Dynamics Method; Diffusion; Liquid Mixtures; Liquid Theory; Liquid Structure; Surface Tension; Hydrogen Bonds
ID Code:6150
Deposited On:19 Oct 2010 11:05
Last Modified:27 Jan 2011 08:51

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