Adsorption of Polymeric Lattice Fluids at a Noninteracting Hard Wall:  A Comparison of Discretized Polymer-Reference Interaction Site Model (RISM) Theory, Scheutjens−Fleer Theory, and Monte Carlo Simulations

Janssen, Rhc Rob; Nies, Erik; Cifra, Peter

doi:10.1021/la9608932

Cited by 8 publications

(6 citation statements)

References 35 publications

(49 reference statements)

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“…50 For continuum fluids, the wall equation of state produced results which were believed to be nearest to the true behavior. 50 However, in a lattice study it was also shown that the wall equation of state was by no means in good agreement with MC simulation data, 55 which was a good reason for us to explore the compressibility route. Irrespective of which route is selected, it must be anticipated that the calculation of the equation of state with integral equation theory meets with great difficulties.…”

Section: Equation Of Statementioning

confidence: 99%

“…This equation is not valid for lattice systems and it is not studied here. A lattice analog of the pressure equation that uses the depletion profiles of the polymeric fluid at a repulsive wall does however exist 49 and is presented elsewhere …”

Section: The Discretized Polymer−rism Equationmentioning

confidence: 99%

“…50 However, in a lattice study it was shown that the wall equation of state also shows large deficiencies when compared to MC simulation data. 55 This was a good reason for us to examine the compressibility route for the lattice fluids studied in this work.…”

Section: Introductionmentioning

confidence: 96%

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Athermal Lattice Polymers: A Comparison of RISM Theory and Monte Carlo Simulations

1997

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Polymer-RISM theory is applied to study athermal polymeric lattice fluids. The intermolecular segmental distributions and the compressibility equation of state (EoS) have been obtained within the approach for three different intramolecular distribution functions, i.e., the random flight, the non reversal random walk, and an intramolecular distribution obtained from Monte Carlo simulations. Both the intermolecular segmental distributions and the EoS are also compared to Monte Carlo simulations. From the comparison to the simulations it is seen that the polymer-RISM theory is well able to reproduce the intermolecular segmental distributions, but it underestimates the density dependence of the EoS: the EoS is worse than the classical Huggins EoS for the same model, and only for the computer simulated intramolecular distribution we find reasonable agreement between calculated and simulated EoS. The absence of liquidlike ordering effects in a lattice fluid allow us to show to what extent the deviations are due to the incomplete incorporation of excluded volume in the intramolecular distribution functions.

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Section: Equation Of Statementioning

confidence: 99%

Section: The Discretized Polymer−rism Equationmentioning

confidence: 99%

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Athermal Lattice Polymers: A Comparison of RISM Theory and Monte Carlo Simulations

1997

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“…Furthermore, previous lattice investigations have shown that the the wall equation of state is not really preferable above, e.g., the compressibility equation of state. 66 The liquid-vapor spinodal curve calculated for the freely jointed chain model is located at lower temperatures compared to the vapor-liquid coexistence curve obtained from MC simulations. Moreover, the spinodal curve extends to packing fractions larger than unity.…”

Section: Discussionmentioning

confidence: 94%

“…However, irrespective of the relative success of the wall equation of state, the results are far from quantitative. Furthermore, previous lattice investigations have shown that the the wall equation of state is not really preferable above, e.g., the compressibility equation of state …”

Section: Discussionmentioning

confidence: 99%

The Excluded Volume Problem in the Polymer Reference Interaction Site Model

et al. 1999

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An intramolecular distribution function for lattice chains, accounting for the long range excluded volume, has been derived employing an Ornstein-Zernike-like integral equation approach, initially investigated for off-lattice chains by Curro, Blatz, and Pings. The intramolecular distributions, obtained for 16-, 30-, and 60-mers, are compared to theoretical results for the freely jointed chain model and to Monte Carlo simulation data. The new single chain intramolecular distribution function accurately matches the Monte Carlo data whereas the ideal chain structure factor overestimates the short-range intramolecular correlations. Upon increasing density the simulated intramolecular distributions gradually evolve toward the ideal chain results although the latter are never actually reached. The intermolecular distributions for athermal and interacting 30-mers at several densities have been calculated by combining the investigated intramolecular distribution functions with the lattice-PRISM theory. Furthermore, the equation of state for athermal 20-and 30-mers and the liquid-vapor spinodal for 16-mers have been investigated. It is found that the ideal chain distribution function results in unphysical thermodynamic behavior, reflected in the equation of state as well as in the liquid-vapor spinodal. The predicted intermolecular distribution is quite reasonable, considering the simplicity of the ideal chain model. The combination lattice-PRISM/excluded volume intramolecular distribution function offers at least qualitatively correct results both for the thermodynamic properties and intermolecular correlations.

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Molecular Thermodynamic Models for Fluids of Chain-Like Molecules, Applications in Phase Equilibria and Micro-Phase Separation in Bulk and at Interface

Liu

Chen

et al. 2011

Advances in Chemical Engineering

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Adsorption of Polymeric Lattice Fluids at a Noninteracting Hard Wall: A Comparison of Discretized Polymer-Reference Interaction Site Model (RISM) Theory, Scheutjens−Fleer Theory, and Monte Carlo Simulations

Cited by 8 publications

References 35 publications

Athermal Lattice Polymers: A Comparison of RISM Theory and Monte Carlo Simulations

Athermal Lattice Polymers: A Comparison of RISM Theory and Monte Carlo Simulations

The Excluded Volume Problem in the Polymer Reference Interaction Site Model

Molecular Thermodynamic Models for Fluids of Chain-Like Molecules, Applications in Phase Equilibria and Micro-Phase Separation in Bulk and at Interface

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