On industrial applications of molecular simulations.

0553591 - ÚCHP 2022 RIV GB eng J - Journal Article
Nezbeda, Ivo - Škvára, Jiří
On industrial applications of molecular simulations.
Molecular Simulation. Roč. 47, 10-11 (2021), s. 846-856. ISSN 0892-7022. E-ISSN 1029-0435
R&D Projects: GA ČR(CZ) GA18-05484S; GA ČR(CZ) GA20-06264S
Institutional support: RVO:67985858
Keywords : molecular simulation * selectrospinning process * needleless technology
OECD category: Physical chemistry
Impact factor: 2.346, year: 2021
Method of publishing: Limited access

Specific applications of molecular simulations, referred to as molecular-understanding-driven simulations, are exemplified by considering three industrial processes: needleless electrospinning and two membrane separations, one of a racemic mixture and the other of flue gas. Simulation setups for one and the same process are not unique and differences in the setups of such simulations are discussed with respect to properties in focus, results and general goals. Valuable information need not be obtained only from numerical values of some physical quantities but also from qualitative relations between various quantitie, understanding of the process at the molecular level may be obtained even only from a visualisation of the system evolution. A novel version of the volume-control molecular dynamics simulation driven by the pressure gradient is proposed and tested.
Permanent Link: http://hdl.handle.net/11104/0328354