Computationally Efficient Monte Carlo Simulations for Polarisable Models: Multi-Particle Move Method for Water and Aqueous Electrolytes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F13%3A00424663" target="_blank" >RIV/67985858:_____/13:00424663 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/13:43885108
Result on the web
<a href="http://dx.doi.org/10.1080/08927022.2013.804183" target="_blank" >http://dx.doi.org/10.1080/08927022.2013.804183</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/08927022.2013.804183" target="_blank" >10.1080/08927022.2013.804183</a>
Alternative languages
Result language
angličtina
Original language name
Computationally Efficient Monte Carlo Simulations for Polarisable Models: Multi-Particle Move Method for Water and Aqueous Electrolytes
Original language description
We demonstrate improved computational efficiencies of Monte Carlo (MC) simulations for polarisable force fields by implementing the multi-particle-move MC (MPM-MC) method [Mouka F, Rouha M, Nezbeda I. Efficient multiparticle sampling in Monte Carlo simulations on fluids: application to polarizable models. J Phys Chem. 2007;126:224106]. Force bias and smart alternatives along with the Ewald summation and generalised reaction field have been considered and tested for both pure polarisable water models andpolarisable aqueous electrolytes. For water, we consider the recently developed Baranyai-Kiss force field [A transferable classical potential for the water molecule. J Chem Phys. 2010;133:144109] and the SWM4-DP force field of Lamoureux et al. [A simplepolarizable model of water based on classical Drude oscillators. J Chem Phys. 2003;119:5185], and for electrolytes the polarisable AH/SWM4-DP force field associated with the SWM4-DP solvent. These force fields incorporate polarisability
Czech name
—
Czech description
—
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
—
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
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
—
Volume of the periodical
39
Issue of the periodical within the volume
14-15
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
1125-1134
UT code for WoS article
000326788300002
EID of the result in the Scopus database
—