Molecular Simulations of Aqueous Electrolyte Solubility: 1. The Expanded-Ensemble Osmotic Molecular Dynamics Method for the Solution Phase.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F05%3A00003406" target="_blank" >RIV/44555601:13440/05:00003406 - isvavai.cz</a>
Alternative codes found
RIV/67985858:_____/06:00341495
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Molecular Simulations of Aqueous Electrolyte Solubility: 1. The Expanded-Ensemble Osmotic Molecular Dynamics Method for the Solution Phase.
Original language description
We have developed a molecular-level simulation technique called the expanded-ensemble osmotic molecular dynamics (EEOMD) method, for studying electrolyte solution systems. The EEOMD method performs simulations at a fixed number of solvent molecules, pressure, temperature, and overall electrolyte chemical potential. The method combines elements of constant pressure-constant temperature molecular dynamics and expanded-ensemble grand canonical Monte Carlo. The simulated electrolyte solution systems contain, in addition to solvent molecules, full and fractional ions and undissociated electrolyte molecular units. The fractional particles are coupled to the system via a coupling parameter that varies between 0 (no interaction between the fractional particleand the other particles in the system) and 1 (full interaction between the fractional particle and the other particles in the system). The time evolution of the system is governed by the constant pressure-constant temperature equations of
Czech name
Molekulární simulace rozpustnosti elektrolytů: 1. Molekulární dynamika v osmotickém souboru
Czech description
Byla vyvinuta nová simulační metoda - molekulární dynamika v osmotickém souboru pro studování elektrolytů. Metoda kombinuje molekulární dynamiku a metodu Monte Carlo. Metoda byla aplikována na vodný roztok chloridu sodného.
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
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2006
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 physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical
ISSN
1520-6106
e-ISSN
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Volume of the periodical
109
Issue of the periodical within the volume
26
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
12956-12965
UT code for WoS article
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EID of the result in the Scopus database
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