Note on molecular volumes
نویسندگان
چکیده
منابع مشابه
Molecular dynamics calculation of molecular volumes and volumes of activation.
Experimentally, the effects of pressure on reaction rates are described by their pressure derivatives, known as volumes of activation. Transition state theory directly links activation volumes to partial molar volumes of reactants and transition states. We discuss a molecular dynamics method for the accurate calculation of molecular volumes, within which the volumes of molecular species are obt...
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متن کاملMolecular dynamics calculation of activation volumes.
We propose a novel approach toward calculating activation and reaction volumes based on MD simulations of reaction systems. The accuracy of the calculated volumes, verified by the comparison to the experimental data, is suitable for quantitative analysis of the experimental volumes of activations in terms of structural parameters of the corresponding transition states.
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ژورنال
عنوان ژورنال: The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science
سال: 1877
ISSN: 1941-5982,1941-5990
DOI: 10.1080/14786447708639260