Computational Procedure for Analysis of Crystallites in Polycrystalline Solids of Quasilinear Molecules.

ABSTRACT: In the current work, a comprehensive procedure for structural analysis of quasilinear organic molecules arranged in a polycrystalline sample generated by molecular dynamics is developed. A linear alkane, hexadecane, is used as a test case because of its interesting behavior upon cooling. Instead of a direct transition from isotropic liquid to the solid crystalline phase, this compound forms first a short-lived intermediate state known as a "rotator phase". The rotator phase and the crystalline one are distinguished by a set of structural parameters. We propose a robust methodology to evaluate the type of ordered phase obtained after a liquid-to-solid phase transition in a polycrystalline assembly. The analysis starts with the identification and separation of the individual crystallites. Th

SUBMITTER: Iliev S 

PROVIDER: S-EPMC10005344 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature