Orientational ordering and phase behaviour of binary mixtures of hard spheres and hard spherocylinders

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F15%3A43900320" target="_blank" >RIV/60461373:22340/15:43900320 - isvavai.cz</a>
Alternative codes found
RIV/67985858:_____/15:00459544
Result on the web
<a href="http://scitation.aip.org/content/aip/journal/jcp/143/4/10.1063/1.4923291" target="_blank" >http://scitation.aip.org/content/aip/journal/jcp/143/4/10.1063/1.4923291</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4923291" target="_blank" >10.1063/1.4923291</a>

Result language
angličtina
Original language name
Orientational ordering and phase behaviour of binary mixtures of hard spheres and hard spherocylinders
Original language description
We study the structure and fluid-phase behaviour of binary mixtures of hard spheres (HSs) and hard spherocylinders (HSCs) in isotropic and nematic states using the NPnAT ensemble Monte Carlo (MC) approach in which the normal component of the pressure tensor is fixed in a system confined between two hard walls. The method allows one to estimate the location of the isotropic-nematic phase transition and to observe the asymmetry in the composition between the coexisting phases, with the expected enhancement of the HSC concentration in the nematic phase. This is in stark contrast with the previously reported MC simulations where a conventional isotropic NPT ensemble was used. We further compare the simulation results with the theoretical predictions of twoanalytic theories that extend the original Parsons-Lee theory using the one-fluid and the many-fluid approximations [Malijevsky et al., J. Chem. Phys. 129, 144504 (2008)]. In the one-fluid version of the theory, the properties of the mix
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BJ - Thermodynamics
OECD FORD branch
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Project
<a href="/en/project/GA13-02938S" target="_blank" >GA13-02938S: Tailored self-assembly of polyelectrolyte copolymers with surfactants in aqueous solutions</a><br>
Continuities
V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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