A unified treatment of the equation of state of hard linear bodies

Abascal, J. L. F.; Lago, S.

doi:10.1016/0167-7322(85)80009-x

Cited by 20 publications

(8 citation statements)

References 7 publications

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“…However, this assumption has been found to lead to significant underestimations of the osmotic pressure for systems of non-convex particles. 94 A simple explanation for this discrepancy may be provided by invoking the concept of effective molecular volume, 95 which we introduce below.…”

Section: Numerical Proceduresmentioning

confidence: 99%

Perturbative density functional methods for cholesteric liquid crystals

Tortora

Doye

2017

The Journal of Chemical Physics

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We introduce a comprehensive numerical framework to generically infer the emergent macroscopic properties of uniaxial nematic and cholesteric phases from that of their microscopic constituent mesogens. This approach, based on the full numerical resolution of the Poniewierski-Stecki equations in the weak chirality limit, may expediently handle a wide range of particle models through the use of Monte-Carlo sampling for all virial-type integrals. Its predictions in terms of equilibrium cholesteric structures are found to be in excellent agreement with previous full-functional descriptions, thereby demonstrating the quantitative validity of the perturbative treatment of chirality for pitch lengths as short as a few dozen particle diameters. Furthermore, the use of the full angle-dependent virial coefficients in the Onsager-Parsons-Lee formalism increases its numerical efficiency by several orders of magnitude over that of these previous methods. The comparison of our results with numerical simulations however reveals some shortcomings of the Parsons-Lee approximation for systems of strongly non-convex particles, notwithstanding the accurate inclusion of their full effective molecular volume. Further potential limitations of our theory in terms of phase symmetry assumptions are also examined, and prospective directions for future improvements discussed

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Section: Numerical Proceduresmentioning

confidence: 99%

Perturbative density functional methods for cholesteric liquid crystals

Tortora

Doye

2017

The Journal of Chemical Physics

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“…This expression is the two-dimensional analogue of the definition used [16,6] for three-dimensional fused hard sphere fluids, and for hard disc gives the exact result ~ = 2.…”

Section: Derivation Of the Equation Of Statementioning

confidence: 91%

Equation of state for two-dimensional fluids with hard cyclicn-mer molecules

Maeso

Solana

1995

Molecular Physics

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The procedure previously developed to obtain the equation of state of two-dimensional fluids of hard linear molecules is modified for application to cyclic molecules. The resulting equation of state of two-dimensional hard cyclic n-mer fluids is related to the equation of state of the hard disc fluid and reproduces simulation data within their uncertainty for all the molecular geometries considered.

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“…An expression to determine the molecular volume of a rigid linear polyatomic molecule consisting in m FHSs with different diameters σ i and centre-to-centre distances L jk has been also reported [40,41]. Finally, expressions to determine the effective molecular volume have been derived for linear homonuclear polyatomics (LHMP) [42], HTD and LST [43], and for non-linear homonuclear triatomics (NLHMT) and some cases of non-linear heteronuclear triatomics (NLHTT) [44]. For those molecular shapes for which some of the required parameters cannot be determined exactly, one must resort to numerical calculations or to approximate expressions.…”

Section: Extension To Fused Hard Sphere Fluidsmentioning

confidence: 99%

Equations of state of hard-body fluids: a new proposal

Solana

2014

Molecular Physics

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A new and accurate equation of state for hard-body fluids is proposed. For linear molecules, the equation only requires the second virial coefficient, which is known exactly for convex as well as for many non-convex hard-body fluids, to provide very good agreement with simulations even for quite elongated molecules. For non-linear molecules, some of the higher order virial coefficients might be needed, for which reasonable approximations would probably be sufficient to obtain satisfactory results.

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A unified treatment of the equation of state of hard linear bodies

Cited by 20 publications

References 7 publications

Perturbative density functional methods for cholesteric liquid crystals

Perturbative density functional methods for cholesteric liquid crystals

Equation of state for two-dimensional fluids with hard cyclicn-mer molecules

Equations of state of hard-body fluids: a new proposal

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