Molecular-Dynamics Simulation for Liquid Chromatographic Interactions: Effect of Mobile Phase Composition.
نویسندگان
چکیده
منابع مشابه
Molecular-dynamics simulation for liquid chromatographic interactions: effect of mobile phase composition.
A molecular-dynamics simulation method has been applied to investigate the influence of the mobile-phase composition on the retention of solutes in HPLC. The distribution profiles of the distance between two atoms in ODS ligands were constructed to characterize the conformation of ODS ligand molecules. The distinct difference of ODS conformation is observed by comparing molecular models consist...
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The influence of temperature on the surface structure of the octadecylsilica (ODS) bonded phase was investigated with a molecular dynamics (MD) simulation. The MD simulation was applied to a molecular model consisting of three parts: amorphous silica base, dimethyloctadecylsilyl ligands and n-hexane as a mobile phase solvent. More detailed information on the effect of temperature was obtained a...
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The phase behavior of both pure systems and binary mixtures has been widely studied by molecular simulation [1], using techniques such as the Gibbs ensemble [2], Gibbs-Duhem [3] or histogram reweighing [4] algorithms. The common aim of many of these investigations is to accurately predict the phase diagram using effective intermolecular potentials, most notable the Lennard-Jones potential. In c...
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ژورنال
عنوان ژورنال: Analytical Sciences
سال: 2001
ISSN: 0910-6340,1348-2246
DOI: 10.2116/analsci.17.113