Journal ArticleDOI
Equation of State for Nonattracting Rigid Spheres
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In this paper, a new equation of state for rigid spheres has been developed from an analysis of the reduced virial series, which possesses superior ability to describe rigid-sphere behavior compared with existing equations.Abstract:
A new equation of state for rigid spheres has been developed from an analysis of the reduced virial series. Comparisons with existing equations show that the new formula possesses superior ability to describe rigid‐sphere behavior.read more
Citations
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Phase Behavior of Semiflexible Tangent Hard Sphere Chains
Herb Fynewever,Arun Yethiraj +1 more
TL;DR: In this paper, the isotropic-nematic phase transition in semi-lexible hard chain fluids was investigated via an Onsager type density functional theory and the angle-dependent excluded volume of two chains required in the theory was obtained via Monte Carlo simulations.
Journal ArticleDOI
An Equation of State for Binary Fluid Mixtures to High Temperatures and High Pressures
M. Christoforakos,E. U. Franck +1 more
TL;DR: In this paper, an equation of state has been constructed which can describe and predict phase equilibria and critical curves of fluid binary systems, particularly suitable for regions of elevated temperatures and pressures and for systems with molecules of high polarity.
Journal ArticleDOI
Using Molecular Orbital Calculations To Describe the Phase Behavior of Hydrogen-Bonding Fluids†
TL;DR: In this article, Hartree-Fock theory and density functional theory were used to compute the enthalpy and entropy changes of dimerization for water, methanol, and the family of carboxylic acids.
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Modeling phase equilibria of alkanols with the simplified PC-SAFT equation of state and generalized pure compound parameters
TL;DR: In this paper, the simplified PC-SAFT equation of state has been applied to liquid-liquid, vapor-liquid and solid-liquid equilibria for mixtures containing 1- or 2-alkanols with alkanes, aromatic hydrocarbons, CO2 and water.
Journal ArticleDOI
Self-assembly of bi-functional patchy particles with anisotropic shape into polymers chains: theory and simulations
TL;DR: In this paper, a coarse-grained model of DNA double-helical duplexes is introduced and investigated via numerical simulations, where each duplex is represented as an hard quasi-cylinder whose bases are decorated with two identical reactive sites.
References
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Journal ArticleDOI
Analysis of Classical Statistical Mechanics by Means of Collective Coordinates
TL;DR: In this paper, the three-dimensional classical many-body system is approximated by the use of collective coordinates, through the assumed knowledge of two-body correlation functions, and a self-consistent formulation is available for determining the correlation function.
Journal ArticleDOI
Statistical Mechanics of Rigid Spheres
TL;DR: In this article, an equilibrium theory of rigid sphere fluids is developed based on the properties of a new distribution function G(r) which measures the density of rigid spheres molecules in contact with a rigid sphere solute of arbitrary size.
Journal ArticleDOI
Equation of State for Hard Spheres
TL;DR: In this paper, simple and exact expressions for the compressibility and pressure equations of state predicted by the Percus-Yevick equation for hard spheres were found for Wainwright and Alder.
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Studies in Molecular Dynamics. II. Behavior of a Small Number of Elastic Spheres
B. J. Alder,T. E. Wainwright +1 more
TL;DR: In this article, the equation of state and the collision rate for systems ranging in size from four to 500 particles are described, and the dependence of the results on the number of particles is qualitatively discussed and insight is gained as to what is required of more accurate analytical theories.
Journal ArticleDOI
Fifth and Sixth Virial Coefficients for Hard Spheres and Hard Disks
Francis H. Ree,William G. Hoover +1 more
TL;DR: In this paper, the modified stars contain both Mayer f functions and f functions (f≡f+1) and it is shown that the number of topologically distinguishable graphs occurring in the new expressions is about half the number required in previous expressions.