A molecular dynamics study of a reversed-phase liquid chromatography model

Article Abstract:

A study was conducted to analyze reversed-phase chromatography systems using molecular dynamics simulation. The density and solvent orientation profiles were determined as a function of distance from the walls. Changes in residual Helmholtz free energy along the pore width were also examined. Results indicated that the presence of an organic cosolvent at 30.8 mol% had no influence on the chain structure collapsed against the walls.

Analysis, Usage, Liquid chromatography, Molecules

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Alterations in water structure induced by guanidinium and sodium ions

Article Abstract:

The results of molecular dynamics simulations that address the question of the way water structure, as reflected in the pair correlation functions, is modified as the amount of solute varies are discussed. It is found that the tetrahedral network of water is compromised only at the highest Gdm(super +) concentration.

All Other Basic Inorganic Chemical Manufacturing, Potassium & Sodium Compounds, Sodium & Sodium Compounds, Water, Sodium compounds, Structure, Chemical properties

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Molecular dynamics study of partial monolayer ordering of chain molecules

Article Abstract:

The results of a molecular dynamics study of a partial monolayer of self-assembled octadecanethiol molecules are presented. The correlations between various statistical measures of surface induced chain ordering are examined.

Monomolecular films

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