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Issue 66, 2019
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Toward realistic computer modeling of paraffin-based composite materials: critical assessment of atomic-scale models of paraffins

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Abstract

Paraffin-based composites represent a promising class of materials with numerous practical applications such as e.g. heat storage. Computer modeling of these complex multicomponent systems requires a proper theoretical description of both the n-alkane matrix and the non-alkane filler molecules. The latter can be modeled with the use of a state-of-the-art general-purpose force field such as GAFF, CHARMM, OPLS-AA and GROMOS, while the paraffin matrix is traditionally described in the frame of relatively old, alkane-specific force fields (TraPPE, NERD, and PYS). In this paper we link these two types of models and evaluate the performance of several general-purpose force fields in computer modeling of paraffin by their systematic comparison with earlier alkane-specific models as well as with experimental data. To this end, we have performed molecular dynamics simulations of n-eicosane bulk samples with the use of 10 different force fields: TraPPE, NERD, PYS, OPLS-UA, GROMOS, GAFF, GAFF2, OPLS-AA, L-OPLS-AA, and CHARMM36. For each force field we calculated several thermal, structural and dynamic characteristics of n-eicosane over a wide temperature range. Overall, our findings show that the general-purpose force fields such as CHARMM36, L-OPLS-AA and GAFF/GAFF2 are able to provide a realistic description of n-eicosane samples. While alkane-specific models outperform most general-purpose force fields as far as the temperature dependence of mass density, the coefficient of volumetric thermal expansion in the liquid state, and the crystallization temperature are concerned, L-OPLS-AA, CHARMM36 and GAFF2 force fields provide a better match with experiment for the shear viscosity and the diffusion coefficient in melt. Furthermore, we show that most general-purpose force fields are able to reproduce qualitatively the experimental triclinic crystal structure of n-eicosane at low temperatures.

Graphical abstract: Toward realistic computer modeling of paraffin-based composite materials: critical assessment of atomic-scale models of paraffins

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Publication details

The article was received on 11 Sep 2019, accepted on 19 Nov 2019 and first published on 27 Nov 2019


Article type: Paper
DOI: 10.1039/C9RA07325F
RSC Adv., 2019,9, 38834-38847
  • Open access: Creative Commons BY-NC license
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    Toward realistic computer modeling of paraffin-based composite materials: critical assessment of atomic-scale models of paraffins

    A. D. Glova, I. V. Volgin, V. M. Nazarychev, S. V. Larin, S. V. Lyulin and A. A. Gurtovenko, RSC Adv., 2019, 9, 38834
    DOI: 10.1039/C9RA07325F

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