On industrial applications of molecular simulations.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F21%3A00553591" target="_blank" >RIV/67985858:_____/21:00553591 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/21:43896426
Result on the web
<a href="http://hdl.handle.net/11104/0328354" target="_blank" >http://hdl.handle.net/11104/0328354</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/08927022.2020.1828584" target="_blank" >10.1080/08927022.2020.1828584</a>
Alternative languages
Result language
angličtina
Original language name
On industrial applications of molecular simulations.
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Simulation
ISSN
0892-7022
e-ISSN
1029-0435
Volume of the periodical
47
Issue of the periodical within the volume
10-11
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
846-856
UT code for WoS article
000575615700001
EID of the result in the Scopus database
2-s2.0-85092158499