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

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

SUBMITTER: Glova AD 

PROVIDER: S-EPMC9076000 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature