Modelling of Coal Solid Phase Based on Average Structural Unit of Coal Organic Mass
Abstract
Structural analysis of the average structural unit of C29H28O2 coal organic mass within electronic density functional theory using B3LYP functional in the localized orbitals basis has been performed. With account of intermolecular Van der Waals interactions, it has been demonstrated that it is possible to form a dimer and a trimer of this molecule and, therefore, it is possible in principle to form coal solid phase. The obtained structures are analyzed using theoretical and experimental IR spectra.
- Publication:
-
IOP Conference Series: Earth and Environmental Science
- Pub Date:
- October 2017
- DOI:
- 10.1088/1755-1315/87/7/072007
- Bibcode:
- 2017E&ES...87g2007Z