Evaluation of the OPLS-AA force field for the study of structural and energetic aspects of molecular organic crystals

The Journal of Physical Chemistry. a
Carlos E S Bernardes, Abhinav Joseph

Abstract

Motivated by the need for reliable experimental data for the assessment of theoretical predictions, this work proposes a data set of enthalpies of sublimation determined for specific crystalline structures, for the validation of molecular force fields (FF). The selected data were used to explore the ability of the OPLS-AA parametrization to investigate the properties of solid materials in molecular dynamics simulations. Furthermore, several approaches to improve this parametrization were also considered. These modifications consisted in replacing the original FF atomic point charges (APC), by values calculated using quantum chemical methods, and by the implementation of a polarizable FF. The obtained results indicated that, in general, the best agreement between theoretical and experimental data is found when the OPLS-AA force field is used with the original APC or when these are replaced by ChelpG charges, computed at the MP2/aug-cc-pVDZ level of theory, for isolated molecules in the gaseous phase. If a good description of the energetic relations between the polymorphs of a compound is required then either the use of polarizable FF or the use of charges determined taking into account the vicinity of the molecules in the crysta...Continue Reading

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Citations

Jan 28, 2016·Journal of Molecular Modeling·Huai SunStephen M Todd
Jan 5, 2016·Physical Chemistry Chemical Physics : PCCP·Filipe S OliveiraIsabel M Marrucho
May 28, 2016·Physical Chemistry Chemical Physics : PCCP·Jonas NymanGraeme M Day
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Oct 13, 2021·The Journal of Physical Chemistry. B·Carlos E S BernardesJosé N Canongia Lopes

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