Surface and volume of three, four, six and twelve hard fused spheres

Lustig, Rolf

doi:10.1080/00268978500101341

Cited by 28 publications

(9 citation statements)

References 11 publications

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“…44 For these chain lengths the use of the volume of the all trans configuration as the volume for each conformer present is a quite good approximation. Vega et al 29 that there is only a 1% change in the volume as the conformation was changed for short chains.…”

Section: A Monte Carlo Simulationsmentioning

confidence: 99%

Solid-fluid equilibrium in molecular models of n -alkanes

Malanoski

Monson

1999

The Journal of Chemical Physics

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Determination of fluid-solid transitions in model protein solutions using the histogram reweighting method and expanded ensemble simulationsThe fluid-solid equilibrium for a charged hard sphere model revisitedWe present a study of the solid-fluid phase equilibrium for flexible hard sphere site united atom models of n-alkanes using Monte Carlo computer simulation. We have considered models with different torsional potentials to examine the effect this has on the phase diagram. Extensive calculations of the fluid and solid phase equations of state have been made and solid phase free energies have also been determined. The initial solid phase structure used for each system was that which allows the chains to reach the highest density at close packing. The data for hard core chain models have been used as a reference system in a generalized van der Waals or mean field calculation of the n-alkane phase diagrams. This theory reproduces trends in the triple point temperature seen in experimental data. These trends are interpreted in terms of the changes in the close packed densities of the solids with chain length and the effect of the torsional energy on the relative stability of the fluid and solid phases.

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Section: A Monte Carlo Simulationsmentioning

confidence: 99%

Solid-fluid equilibrium in molecular models of n -alkanes

Malanoski

Monson

1999

The Journal of Chemical Physics

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“…The first issue was studied by Richmond [55], Connolly [56], Lustig [57], and Gibson and Scheraga [58,59]. We consider the formulas reported by Gibson and Schraga [58,59] are the most thorough for the first issue.…”

Section: Volume and Area Of Vdw-modelsmentioning

confidence: 97%

Sphericity of a protein via the -complex

Kim

Won

et al. 2010

Journal of Molecular Graphics and Modelling

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“…An additional quantity needed is Qn = R2. The calculation of the surface S H and the volume V H of a HFSB is for many geometric models a nontrivial problem which, however, can be carried out analytically [41]. The same holds for R H which is a geometric functional of the convex body constructed from the HFSB [41].…”

Section: Outline Of the Theorymentioning

confidence: 97%

Thermodynamic perturbation theory for mixtures of spherical and tetrahedral molecules

et al. 1988

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A Weeks-Chandler-Andersen type perturbation theory (PT) is presented for the Helmholtz energy of liquid mixtures consisting of spherical and tetrahedral molecules. Use is made of a hard fused sphere anisotropic reference system. The excess properties g~, h E and v E are predicted for the mixtures CS2/CCl 4 and Ar, Kr, Xe, CHJCF4. CC14 and CF4 are modelled as tetrahedrons, the other substances are treated as spheres. The consequences of molecular shape on the prediction of excess values is discussed. The tetrahedrons are modelled with and without an additional interaction site at the centre of mass. The influence on the excess properties turned out to be small. For the system Xe/CF4 the shape influence on the concentration dependence of the excess properties is small, and is compared with experiment. For the CF4 mixtures it is shown that unlike interaction parameters determined in the liquid phase predict the excess virial coefficients almost within the experimental accuracy.

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Surface and volume of three, four, six and twelve hard fused spheres

Cited by 28 publications

References 11 publications

Solid-fluid equilibrium in molecular models of n -alkanes

Solid-fluid equilibrium in molecular models of n -alkanes

Sphericity of a protein via the -complex

Thermodynamic perturbation theory for mixtures of spherical and tetrahedral molecules

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