On industrial applications of molecular simulations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F20%3A43896147" target="_blank" >RIV/44555601:13440/20:43896147 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.tandfonline.com/doi/full/10.1080/08927022.2020.1828584" target="_blank" >https://www.tandfonline.com/doi/full/10.1080/08927022.2020.1828584</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/08927022.2020.1828584" target="_blank" >10.1080/08927022.2020.1828584</a>

Jazyk výsledku

angličtina

Název v původním jazyce

On industrial applications of molecular simulations

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

On industrial applications of molecular simulations

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Molecular Simulation

ISSN

0892-7022

e-ISSN

—

Svazek periodika

2020

Číslo periodika v rámci svazku

"nečíslováno"

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

"nestrankovano"

Kód UT WoS článku

000575615700001

EID výsledku v databázi Scopus

2-s2.0-85092158499