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

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

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...

Full description

Bibliographic Details
Main Authors: Stoyan Iliev, Sonya Tsibranska, Ilia Kichev, Slavka Tcholakova, Nikolai Denkov, Anela Ivanova
Format: Article
Language:English
Published: MDPI AG 2023-03-01
Series:Molecules
Subjects:
structural analysis
separation of crystallites
crystallite eigenplane
molecular tilt
hexadecane-surfactant interface
molecular dynamics
Online Access:https://www.mdpi.com/1420-3049/28/5/2327

Similar Items

Similar Items