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PARAMETRIZATION OF THE TORSION POTENTIAL IN ALL-ATOM MODELS OF HYDROCARBON MOLECULES USING A SIMPLIFIED EXPRESSION FOR THE DEFORMATION ENERGY OF VALENCE BONDS AND ANGLES

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Abstract

We present a system of parameters to construct torsion potentials in all-atom models of hydrocarbons with a simplified expression for the deformation energy of valence bonds and angles. Structural and energy characteristics of molecules of various hydrocarbons in the gas phase (one molecule in a vacuum) and in the liquid phase under atmospheric pressure and room temperature are studied by the Monte Carlo simulation. The data obtained with this approach completely agree with those obtained by other authors experimentally or using quantum chemical calculations.

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Notes

  1. * The fragments and fragmentation of the molecules are described in detail in [1].

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  1. Institute of Mathematical Problems of Biology RAS – the Branch of Keldysh Institute of Applied Mathematics of Russian Academy of Sciences, Pushchino, Russia

    A. V. Teplukhin

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Russian Text © The Author(s), 2021, published in Zhurnal Strukturnoi Khimii, 2021, Vol. 62, No. 11, pp. 1765-1779.https://doi.org/10.26902/JSC_id81142

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Teplukhin, A.V. PARAMETRIZATION OF THE TORSION POTENTIAL IN ALL-ATOM MODELS OF HYDROCARBON MOLECULES USING A SIMPLIFIED EXPRESSION FOR THE DEFORMATION ENERGY OF VALENCE BONDS AND ANGLES. J Struct Chem 62, 1653–1666 (2021). https://doi.org/10.1134/S0022476621110019

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