Nucleation parameters of SPC/E and TIP4P/2005 water vapor measured in NPT molecular dynamics simulations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388998%3A_____%2F22%3A00558733" target="_blank" >RIV/61388998:_____/22:00558733 - isvavai.cz</a>
Result on the web
<a href="https://link.springer.com/article/10.1007/s00894-022-05130-x" target="_blank" >https://link.springer.com/article/10.1007/s00894-022-05130-x</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00894-022-05130-x" target="_blank" >10.1007/s00894-022-05130-x</a>
Alternative languages
Result language
angličtina
Original language name
Nucleation parameters of SPC/E and TIP4P/2005 water vapor measured in NPT molecular dynamics simulations
Original language description
Nucleation rates for droplet formation in water vapor are measured in molecular dynamics (MD) simulations of SPC/E and TIP4P/2005 water by monitoring individual nucleation events. The nucleation process is simulated in the NPT ensemble to evaluate the steady-state nucleation rate in accordance with the assumptions of classical nucleation theory (CNT). Nucleation rates measured between 300 and 425 K for the SPC/E model, and between 325 and 475 K for the TIP4P/2005 model, agree with the CNT predictions roughly within the standard deviation of the MD measurements of the nucleation rates.
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
<a href="/en/project/LTV19017" target="_blank" >LTV19017: Czech delegate in IAPWS Executive Committee</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Modeling
ISSN
1610-2940
e-ISSN
0948-5023
Volume of the periodical
28
Issue of the periodical within the volume
6
Country of publishing house
DE - GERMANY
Number of pages
13
Pages from-to
174
UT code for WoS article
000803940400001
EID of the result in the Scopus database
2-s2.0-85131006431