From Realistic to Primitive Models: A Primitive Model of Methanol
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F03%3A00105070" target="_blank" >RIV/67985858:_____/03:00105070 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/03:00005494
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
From Realistic to Primitive Models: A Primitive Model of Methanol
Original language description
An attempt to develop a methodology to construct a primitive model which descents directly from a parent realistic short-range model and reproduces its structural properties of has been made. The realistic three-site OPLS model of methanol has been chosen as a test case. The primitive model copies geometry of the OPLS model and pictures thus the methanol molecule as a hard heteronuclear dumbbell (representing oxygen and carbon atoms) with one embedded hydrogen site. All sites interact as hard spheres with the exception of the oxygen-hydrogen pair which may form a hydrogen bond mimicked by a square-well attraction. Two routes have been followed: (i) theoretical, based on an effective sphericalized site-site potentials obtained from the parent potential,and (ii) semi-theoretical which makes use of the knowledge of the structure of the dense parent fluid. Both sets of parameters provide similar results and reproduce the structure of the parent OPLS fluid reasonably well.
Czech name
Od realistických k primitivním modelum: Primitivní model metanolu
Czech description
Je navržena metodologie konstrukce primitivních modelu přímo ze zadaných realistických modelů. Jako příklad je uvažován 3-centrový OPLS model metanolu, který je modelován jako heteronukleární činka s jedním vodíkovým centrem, které muže vytvářet vodíkovou vazbu modelovanou potenciálem pravoúhlé jámy. Byl uvažován jak čistě teoretický, tak i semiempirický postup. Oba postupy vedou k přibližně stejné sadě parametru a výsledku.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Physics
ISSN
0026-8976
e-ISSN
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Volume of the periodical
101
Issue of the periodical within the volume
19
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
2987-2996
UT code for WoS article
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EID of the result in the Scopus database
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