Local composition model for chainlike molecules: A new simplified version of the perturbed hard chain theory

Kim, Choon-Ho; Vimalchand, P.; Donohue, Marc D.; Sandler, Stanley I.

doi:10.1002/aic.690321016

Cited by 135 publications

(66 citation statements)

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“…Example: The van der Waals equation (8) yields a constant positive third virial coefficient C = b2. For the Redlich-Kwong (9) and SPHCT (12) equations, C is always positive and increases with decreasing temperature.…”

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confidence: 96%

Guidelines for publication of equations of state I. Pure fluids (Technical Report)

Deiters

Reuck

1997

Pure and Applied Chemistry

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Republication or reproduction of this report or its storage and/or dissemination by electronic means is permitted without the need for formal IUPACpermission on condition that an acknowledgement, with full reference to thesource along with use of the copyright symbol 0, the name IUPAC and the year of publication are prominently visible, Publication of a translation into another language is subject to the additional condition of prior approval from the relevant IUPAC National Adhering Organization.

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confidence: 96%

Guidelines for publication of equations of state I. Pure fluids (Technical Report)

Deiters

Reuck

1997

Pure and Applied Chemistry

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“…However, for pure fluids, the prediction behavior of the PACT equation of state is similar to other comparable equations of state. Kim et al [103] developed a Simplified version of the PHCT equation (SPHCT), replacing the attractive term of the PHCT equation with a simpler theoretical expression. This simpler equation has been used in a large number of applications, including mixtures of molecules which greatly differ in size.…”

Section: Perturbation Theorymentioning

confidence: 99%

A Survey of Equations of State for Polymers

Guerrieri¹,

Pontes²,

Costa³

et al. 2012

Polymerization

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“…We will test the original PHC and the new PHC mixing rules in Eq. 36, as well as a third mixing rule used in the simplified perturbed-hard-chain (SPHC) equation (Kim et al, 1986). This mixing rule is applicable only to the second term on the righthand side of Eq.…”

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Computer simulation of molecular fluid mixtures: Results and two new one‐fluid models

Sowers

Sandler

1993

AIChE Journal

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(Sowers and Sandler, 1991, 1992 1 for pure site-site Lennard-Jones fluids from a combination of perturbation theory and a three-parameter corresponding states principle are extended to mixtures using simple one-fluid mixing rules. These simple mixing rules allow us to make satisfactory predictions of the compressibilities computed from simulation without the use of binary interaction parameters. We also show that the effect of composition on the perturbation free energy @A,/N not accounted for by one-fluid mixing rules is quite small, and therefore a more complicated mixing rule is not necessary in our equations of state for the mixtures studied. IntroductionIn previous work (Sowers and Sandler, 1991, 1992), we presented new simulation results for pure fluids of nonspherical molecules, and two new analytic equations of state that correlate the simulation data with good accuracy. These equations are based on a three-parameter corresponding states principle similar to that used in perturbed-hard-chain theory. Here, we consider binary mixtures of nonspherical molecules that differ both in size and shape. Because only a limited quantity of simulation results for mixtures of molecular fluids has been published in the literature, we present new simulation data for mixtures of spheres with diatomics and linear triatomics, and for mixtures of diatomics with different bond lengths, all interacting with the site-site Lennard-Jones potential. In each mixture, the ratio of the molecular volumes of the two species varied from one to six, and results were obtained for the compressibility 2 = P/pkT and configurational internal energy of the mixture over a wide range of densities. Also, we use one-fluid mixing rules in our equations of state to make predictions for the model fluids and evaluate different mixing rules by comparing the predictions with simulation data. We find that the compressibility can be predicted with an average error of approximately 5% using one-fluid mixing rules with no binary interaction parameters. By dividing the configurational Helmholtz free energy into reference and perturbation parts and directly calculating the value of the perturbation contribution using the simulation results, we show that for the mixtures studied here the deviation of the perturbation free energy from that predicted using a one-fluid model is quite small.Before proceeding further, we briefly review the available simulation and theoretical results for mixtures of nonspherical molecules. Binary mixtures of hard diatomics were studied using Monte Carlo simulation by Aviram and Tildesley (1978) and Wojcik and Gubbins (1983). Mixtures of hard spheres with hard diatomics and linear hard triatomics were simulated by Nezbeda et al. (1985). This study was extended to mixtures of nonlinear hard triatomics with several different types of molecules by Vortler et al. (1989). These simulations of mixtures of nonspherical hard molecules showed that the compressibility of the mixture is influenced substantially by the AIChE JournalApril 1993...

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Local composition model for chainlike molecules: A new simplified version of the perturbed hard chain theory

Cited by 135 publications

References 19 publications

Guidelines for publication of equations of state I. Pure fluids (Technical Report)

Guidelines for publication of equations of state I. Pure fluids (Technical Report)

A Survey of Equations of State for Polymers

Computer simulation of molecular fluid mixtures: Results and two new one‐fluid models

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