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Thermodynamically consistent Reference Interaction SiteModel theory of the tangent diatomic fluid
| Content Provider | Semantic Scholar |
|---|---|
| Author | Munaò, Gianmarco Costa, Dino Caccamo, Carlo |
| Abstract | Thermodynamic and structural properties of the tangent diatomic fluid are studied in the framework provided by the Reference Interaction Site Model (RISM) theory, coupled with a Modified Hypernetted Chain closure. The enforcement of the internal thermodynamic consistency of the theory is described in detail. The results we obtain almost quantitatively agree with available or newly generated simulation data. We envisage the possibility to extend the consistent RISM formalism to generic, more realistic molecular fluids. Tangent diatomics, constituted by two identical hard spheres whose centre-to-centre distance is equal to the diameter σ of each sphere, provide a relatively simple prototype model for molecular systems. They can be considered as a member of two more general classes, one constituted by hard dumbbells (or fused hard spheres), where each sphere composing the molecule can have a different σ diameter and the bond length (elongation) is generally a fraction of σ, and the other one constituted by two or more freely jointed hard spheres, a model widely used as a basic representation for chain-like molecules. The structural and thermodynamic properties of the tangent diatomic fluid including its phase behavior, have been widely analyzed until recently in terms of both computer simulations and liquid state theories. Early Monte Carlo calculations were carried out by Freasier et al. [1, 2]. In Ref. [3] Tildesley and Streett have used the Monte Carlo pressure to evaluate the constants entering an empirical analytic expression that accurately fits the compressibility factor as a function of the density. More recent simulations can be found in Refs. [4, 5, 6, 7]. The fluid-solid equilibrium has been investigated via Monte Carlo simulations and free energy calculations in Refs. [8, 9]. Theoretical studies have involved the Reference Interaction Site Model (RISM) theory of molecular fluids developed by Chandler and Andersen [10]. In particular, in Refs. [6, 11] the tangent diatomic fluid has been analyzed in the context of the Chandler-Silbey-Ladanyi " dia-grammatically proper " formulation of RISM (CSL, [12]). Calculations based on the contracted formalism known as " polymer-RISM " are reported in Ref. [7]. Among other theoretical studies we mention a closed form analytic theory for the structural functions [13], an Ornstein-Zernike-type integral equation theory with a non-spherical bridge function [14], a modification of the |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://arxiv.org/pdf/0812.4257v1.pdf |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Chandler (software) Class Closure Computer simulation Dia Diameter (qualifier value) Equilibrium FITS Formal system Generic Drugs Leucaena pulverulenta Liquid substance Monte Carlo Method Polymer Prototype Semantics (computer science) Thermodynamics free energy Ω-automaton |
| Content Type | Text |
| Resource Type | Article |
