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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/67985858:_____/15:00459544

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BJ - Termodynamika

OECD FORD obor

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Projekt

<a href="/cs/project/GA13-02938S" target="_blank" >GA13-02938S: Řízená asociace polyelektrolytových kopolymerů se surfaktanty ve vodných roztocích</a><br>

Návaznosti

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Svazek periodika

143

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

"044906-1"-"044906-14"

Kód UT WoS článku

000358929100069

EID výsledku v databázi Scopus

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