A New Approach to the Theory of Classical Fluids. I

Morita, Tohru; Hiroike, Kazuo

doi:10.1143/ptp.23.1003

Cited by 343 publications

(143 citation statements)

References 1 publication

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“…For the calculation of the free energy and pressure within the RISM/KH formalism, closed formulas (i.e., not requiring a thermodynamic integration) were derived by Kovalenko and Hirata,38,39 closely following the corresponding relations deduced for the HNC theory of simple fluids: 41,42 …”

Section: A Reference Interaction Site Modelmentioning

confidence: 99%

Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

Huš

Munaò

Urbič

2014

The Journal of Chemical Physics

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Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl group, and a sphere with a core-softened potential as the hydroxyl group. Different closure approximations of the RISM theory are compared and discussed. The liquid structure of methanol is investigated by calculating site-site radial distribution functions and static structure factors for a wide range of temperatures and densities. Results obtained show a good agreement between RISM and Monte Carlo simulations. The phase behavior of methanol is investigated by employing different thermodynamic routes for the calculation of the RISM free energy, drawing gas-liquid coexistence curves that match the simulation data. Preliminary indications for a putative second critical point between two different liquid phases of methanol are also discussed. © 2014 AIP Publishing LLC.

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Section: A Reference Interaction Site Modelmentioning

confidence: 99%

Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

Huš

Munaò

Urbič

2014

The Journal of Chemical Physics

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“…Their accuracy generally depends on the interaction potential. Hypernetted chain approximation (HNC) [17][18][19] assumes B(r) = 0, simplifying the closure relation to…”

Section: Theorymentioning

confidence: 99%

Correctness of certain integral equation theories for core-softened fluids

Huš¹,

Zalar²,

Urbič³

2013

The Journal of Chemical Physics

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Integral equation approaches, based on the Ornstein-Zernike equation, provide a fast way to calculate phase diagrams and thermodynamic properties of systems as opposed to time-consuming and computationally expensive computer simulations. However, when employing integral equations it is necessary to introduce simplifications. The Ornstein-Zernike equation merely relates two unknown functions h(r) and c(r), and another relation (closer) between these two functions is needed. The later function cannot be obtained in a closed form and it is always in some approximations. Various approximations exist with each of its own advantages and disadvantages. In this work we extensively tested hyper-netted chain, Percus-Yevick, Kovalenko-Hirata, and Rogers-Young closure on an interaction model with core-softened potential. Convergence domain was established for each method. We calculated pair distribution functions, pressure, and excess energy. Results were compared with Monte Carlo simulation results and literature data from molecular dynamics simulations. © 2013 AIP Publishing LLC. [http://dx

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“…The asymptotic behavior of ∆µ for large λ can be obtained from the closed-form expression for ∆µ. In the MOZ-HNC approach, ∆µ is expressed as [32] ∆µ = ρk B T dx 8π 2…”

Section: Appendix Bmentioning

confidence: 99%

Hydration free energy of hard-sphere solute over a wide range of size studied by various types of solution theories

Matubayasi¹,

Kinoshita²,

Nakahara³

2007

Condens. Matter Phys.

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The hydration free energy of hard-sphere solute is evaluated over a wide range of size using the method of energy representation, information-theoretic approach, reference interaction site model, and scaled-particle theory. The former three are distribution function theories and the hydration free energy is formulated to reflect the solution structure through distribution functions. The presence of the volume-dependent term is pointed out for the distribution function theories, and the asymptotic behavior in the limit of large solute size is identified. It is indicated that the volume-dependent term is a key to the improvement of distribution function theories toward the application to large molecules.

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A New Approach to the Theory of Classical Fluids. I

Cited by 343 publications

References 1 publication

Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

Correctness of certain integral equation theories for core-softened fluids

Hydration free energy of hard-sphere solute over a wide range of size studied by various types of solution theories

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