Molecular Dynamics (MD) Computer Simulations of Hydrogen-Bonded Liquids
作者： P. Bopp
DOI: 10.1007/978-3-642-76260-4_14
关键词: Ionic bonding 、 Thermodynamics 、 Hydrogen 、 Aqueous solution 、 Hydrogen bond 、 Field (physics) 、 Solvation shell 、 Chemistry 、 Molecular dynamics 、 Computational chemistry 、 Ionic solution
摘要: It is the aim of present lecture to demonstrate how MD simulations are employed study hydrogen-bonded liquids. not attempted give a comprehensive review field, but rather an introduction into method and its possible applications. First, basic concepts assumptions simulation briefly recalled. The aspects model-building step which relevant hydrogen bonding then discussed. Selected results, both structural dynamical, presented as examples some quantities that can be studied in such simulations. systems treated include pure water methanol, aqueous ionic solutions interfacial systems.
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