Perturbation theory for the radial distribution function

Gubbins, Keith E.; Smith, William R.; Tham, Min K.; Tiepel, E. W.

doi:10.1080/00268977100103401

Cited by 68 publications

(32 citation statements)

References 22 publications

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“…Different methods have been proposed to split the intermolecular potential into a repulsive part and an attractive part. 36,37,[57][58][59] In the present work, we use the method as originally proposed by Barker and Henderson (BH). 36,37 We thus obtain…”

Section: Equation Of Statementioning

confidence: 99%

On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility

Westen

Vlugt

Groß

2015

The Journal of Chemical Physics

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Articles you may be interested inOn the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility We study the isotropic (vapor and liquid) phase behavior of attractive chain fluids. Special emphasis is placed on the role of molecular flexibility, which is studied by means of a rod-coil model. Two new equations of state (EoSs) are developed for square-well-(SW) and Lennard-Jones (LJ) chain fluids. The EoSs are developed by applying the perturbation theory of Barker and Henderson (BH) to a reference fluid of hard chain molecules. The novelty of the approach is based on (1) the use of a recently developed hard-chain reference EoS that explicitly incorporates the effects of molecular flexibility, (2) the use of recent molecular simulation data for the radial distribution function of hard-chain fluids, and (3) a newly developed effective segment size, which effectively accounts for the soft repulsion between segments of LJ chains. It is shown that the effective segment size needs to be temperature-, density-, and chain-length dependent. To obtain a simplified analytical EoS, the perturbation terms are fitted by polynomials in density (SW and LJ), chain length (SW and LJ), and temperature (only for LJ). It is shown that the equations of state result in an accurate description of molecular simulation data for vapor-liquid equilibria (VLE) and isotherms of fully flexible SW-and LJ chain fluids and their mixtures. To evaluate the performance of the equations of state in describing the effects of molecular flexibility on VLE, we present new Monte Carlo simulation results for the VLE of rigid linear-and partially flexible SW-and LJ chain fluids. For SW chains, the developed EoS is in a good agreement with simulation results. For increased rigidity of the chains, both theory and simulations predict an increase of the VL density difference and a slight increase of the VL critical temperature. For LJ chains, the EoS proves incapable of reproducing part of these trends. C 2015 AIP Publishing LLC.[http://dx

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Section: Equation Of Statementioning

confidence: 99%

On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility

Westen

Vlugt

Groß

2015

The Journal of Chemical Physics

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“…), in knowledge of intermolecular forces, and in the experimental techniques, which was extensively reviewed by Boer [1], Barker and Henderson [2], etc. Great efforts by many scientists [5][6][7][8][9][10] have been made towards obtaining the RDF of dense fluids. The methods for determining RDF include the integral theory [5], classical perturbation theory [6], classical density functional theory [7,8], the near-first-principles approach [9,10], molecular dynamics (MD), Monte Carlo (MC) method, etc.…”

Section: Introductionmentioning

confidence: 99%

“…Great efforts by many scientists [5][6][7][8][9][10] have been made towards obtaining the RDF of dense fluids. The methods for determining RDF include the integral theory [5], classical perturbation theory [6], classical density functional theory [7,8], the near-first-principles approach [9,10], molecular dynamics (MD), Monte Carlo (MC) method, etc. The electron level of hyper-many-particle problems, or a near-first-principles approach [9,10], is to solve the many-body Schrödinger equations describing the motion of the nuclei and electrons, using the Coulomb interactions [11] between Nuclei and electrons: here, the Born-Oppenheimer approximation usually applies, allowing the electronic and nuclear motion to be treated in separate calculations, which still would be an exceedingly difficult task!…”

Section: Introductionmentioning

confidence: 99%

Theoretical and analytical radial distribution function for dense fluids

Zhao

Liu

2010

Physica A: Statistical Mechanics and its Applications

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“…Subsequently, Weeks et al [15] and my former graduate student, Bill Smith, together with Keith Gubbins and their colleagues, [16] developed an alternative version of perturbation theory that is based on a different division of the potential into reference and perturbation terms. This approach leads to a more rapid convergence.…”

Section: John Adair Barker (1925-95)mentioning

confidence: 99%

Gone but not forgotten

Henderson¹

2015

Condens. Matter Phys.

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In this reminiscence I discuss the influence of Henry Eyring and John Barker upon my life and work. Others, especially my family, have been of even greater personal influence. However, these two great and grand men were of tremendous scientific influence. Of course, others who came before Eyring and Barker, especially Boltzmann and van der Waals and later Onsager and Eyring's contemporary, Kirkwood, have been influential, but only indirectly as I never met them. Eyring and Barker are not the only scientists who have inspired me. Many who influenced me have contributed articles to this special issue or have worked with me. I single out Eyring and Barker because I met them early in my career and because they have passed away and are now present only in spirit. They are gone but should not be forgotten; I take this occasion to remind the readers about these two outstanding scientists and fine men and offer this reminiscence as thanks to them.

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Perturbation theory for the radial distribution function

Cited by 68 publications

References 22 publications

On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility

On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility

Theoretical and analytical radial distribution function for dense fluids

Gone but not forgotten

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