Demixing in hard ellipsoid rod-plate mixtures

Philip J. Camp; Michael P. Allen; Peter G. Bolhuis; Daan Frenkel

doi:10.1063/1.474012

Demixing in hard ellipsoid rod-plate mixtures

Philip J. Camp^*, Michael P. Allen, Peter G. Bolhuis, Daan Frenkel

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract / Description of output

The phase behavior of fluid mixtures of hard uniaxial ellipsoids with elongations e and 1/e, and equal molecular volume, has been studied using constant-pressure Gibbs ensemble Monte Carlo simulations for e = 15 and e = 20. Four distinct phases are observed: isotropic (I), uniaxial nematic (N₊ and N_-) and biaxial nematic (B). The region of stability of the biaxial phase is found to be limited severely by demixing into two coexisting uniaxial phases. This is in agreement with recent theoretical predictions. The theory, however, does not account for the surprising asymmetry of the phase diagram that we find in our simulations.

Original language	English
Pages (from-to)	9270-9275
Number of pages	6
Journal	Journal of Chemical Physics
Volume	106
Issue number	22
DOIs	https://doi.org/10.1063/1.474012
Publication status	Published - 8 Jun 1997

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title = "Demixing in hard ellipsoid rod-plate mixtures",

abstract = "The phase behavior of fluid mixtures of hard uniaxial ellipsoids with elongations e and 1/e, and equal molecular volume, has been studied using constant-pressure Gibbs ensemble Monte Carlo simulations for e = 15 and e = 20. Four distinct phases are observed: isotropic (I), uniaxial nematic (N+ and N-) and biaxial nematic (B). The region of stability of the biaxial phase is found to be limited severely by demixing into two coexisting uniaxial phases. This is in agreement with recent theoretical predictions. The theory, however, does not account for the surprising asymmetry of the phase diagram that we find in our simulations.",

author = "Camp, {Philip J.} and Allen, {Michael P.} and Bolhuis, {Peter G.} and Daan Frenkel",

year = "1997",

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volume = "106",

pages = "9270--9275",

journal = "Journal of Chemical Physics",

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T1 - Demixing in hard ellipsoid rod-plate mixtures

AU - Camp, Philip J.

AU - Allen, Michael P.

AU - Bolhuis, Peter G.

AU - Frenkel, Daan

PY - 1997/6/8

Y1 - 1997/6/8

N2 - The phase behavior of fluid mixtures of hard uniaxial ellipsoids with elongations e and 1/e, and equal molecular volume, has been studied using constant-pressure Gibbs ensemble Monte Carlo simulations for e = 15 and e = 20. Four distinct phases are observed: isotropic (I), uniaxial nematic (N+ and N-) and biaxial nematic (B). The region of stability of the biaxial phase is found to be limited severely by demixing into two coexisting uniaxial phases. This is in agreement with recent theoretical predictions. The theory, however, does not account for the surprising asymmetry of the phase diagram that we find in our simulations.

AB - The phase behavior of fluid mixtures of hard uniaxial ellipsoids with elongations e and 1/e, and equal molecular volume, has been studied using constant-pressure Gibbs ensemble Monte Carlo simulations for e = 15 and e = 20. Four distinct phases are observed: isotropic (I), uniaxial nematic (N+ and N-) and biaxial nematic (B). The region of stability of the biaxial phase is found to be limited severely by demixing into two coexisting uniaxial phases. This is in agreement with recent theoretical predictions. The theory, however, does not account for the surprising asymmetry of the phase diagram that we find in our simulations.

UR - http://www.scopus.com/inward/record.url?scp=0000135334&partnerID=8YFLogxK

U2 - 10.1063/1.474012

DO - 10.1063/1.474012

M3 - Article

AN - SCOPUS:0000135334

SN - 0021-9606

VL - 106

SP - 9270

EP - 9275

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 22

ER -

Demixing in hard ellipsoid rod-plate mixtures

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