An effective force field for molecular dynamics simulations of dimethyl sulfoxide and dimethyl sulfoxide-water mixtures

Article Abstract:

In molecular dynamics simulation studies using these models, attention was mainly focused on the molecular structure of the liquid in terms of atom-atom radial distribution functions, which are compared to distribution functions derived from neutron and X-ray diffraction experiments are described. It is concluded that this decrease in Delta G(sub solv) can be explained by a favorable solute-DMSO energy or attraction being opposed by a decrease in entropy.

All Other Basic Organic Chemical Manufacturing, Industrial Organic Chemicals, Dimethyl Sulfoxide, Usage, Molecular dynamics

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The first layers of water on Ru(001)

Article Abstract:

Work function change, temperature programmed desorption (TPD) and supersonic beam-collision-induced desorption (CID) measurements were applied for studying the initial growth of water molecules to form the first bilayer and then ice layers on Ruthenium Ru(001). Values obtained using work function change indicated that the adsorbed clusters preferred planar configuration parallel to the surface at coverages up to half of a bilayer.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Ruthenium, Adsorption

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Structure of barite (001)-and (210) -water interfaces

Article Abstract:

The barite-water interface is studied intensely because of the problem of barite scale formation in the petroleum industry. The results provide a fundamental understanding of the defect and crystal structures at the barite-water interface.

Chemical reactions, Barite

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