On industrial applications of molecular simulations

ABSTRACT

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 quantities; 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.

KEYWORDS:

• Molecular simulations
• electrospinning process
• needleless technology
• membrane separations
• racemic mixtures
• flue gas
• volume-control molecular dynamics

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

Support for this work was provided by the Czech Science Foundation(Grantová Agentura Ceské Republiky) [grant numbers 18-05484S and 20-06264S].