Software MolDyOnGRID | EGI Applications Database

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Name:MolDyOnGRID

Description:Theory and simulation of polar\/apolar fluid mixtures

Abstract:Computer simulations and liquid state theories are used to investigate fluid mixtures composed by polar and apolar substances. This study focuses on systems composed by methanol and carbon tetrachloride, with the aim to characterize at the microscopic level the progressive modifications in the thermodynamic and structural properties of the alcohol solute (the methanol) due to the presence of an increasing concentration of the apolar solvent (the carbon tetrachloride). We have used in particular the Molecular Dynamics simulation method, together with the fluid state theory for molecular fluids known as RISM (Reference Interaction Site Model). <BR><BR><B>Software requirements</B>:C and Fortran compilers; the free package MOLDY (<a href= http://www.earth.ox.ac.uk/~keithr/moldy.html target= blank >www.earth.ox.ac.uk/~keithr/moldy.htm</a>), for the molecular dynamics simulations; mathematical routines for the numerical solution of systems of integro-differential equations (fast fourier transforms, matrix inversions etc).^