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%2F44555601%3A13440%2F20%3A43896147" target="_blank" >RIV/44555601:13440/20:43896147 - isvavai.cz</a>
Result on the web
<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>
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 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.
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
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
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
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Volume of the periodical
2020
Issue of the periodical within the volume
"nečíslováno"
Country of publishing house
GB - UNITED KINGDOM
Number of pages
11
Pages from-to
"nestrankovano"
UT code for WoS article
000575615700001
EID of the result in the Scopus database
2-s2.0-85092158499