Phase Equilibria of Lattice Polymers from Histogram Reweighting Monte Carlo Simulations

Panagiotopoulos, Athanassios Z.; Wong, Vicky; Floriano, Michele

doi:10.1021/ma971108a

Cited by 166 publications

(190 citation statements)

References 21 publications

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“…Both are in good agreement with previously reported values. 4,6 The high linearities in the figure confirm that x 3 ϭ0.5. Figure 4 shows a log-log plot of critical compositions as a function of chain length.…”

Section: Resultsmentioning

confidence: 52%

“…Experimental data 1 show that x 2 ϭ0.38Ϯ0.01. Recent simulation results [4][5][6] for reasonably long chains also give x 2 ϭ0.38Ϯ0.01; earlier simulation data gave much lower values for x 2 , but the chain lengths involved in those simulations were not long enough to be in the scaling regime. [7][8][9][10][11] Equation ͑3͒ describes the scaling behavior of the critical temperature as a function of chain length.…”

Section: Introductionmentioning

confidence: 95%

“…Experimental data [1][2][3] suggest that x 1 ϭ0.23-0.34. Recent simulation results 4 give x 1 ϭ0.20-0. 22.…”

Section: Introductionmentioning

confidence: 99%

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Critical behavior of lattice polymers studied by Monte Carlo simulations

Yan

Pablo

2000

The Journal of Chemical Physics

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A newly developed expanded grand-canonical formalism is applied to locate the critical point of systems of long polymeric molecules. Two polymer systems are investigated in this work; the first consists of chains in a simple cubic lattice, the second consists of bond-fluctuating molecules. For the former we simulate molecules of up to 16 000 sites, and for the latter we study molecules of up to 500 sites. These chain lengths are well above those investigated by all prior simulation studies of critical phenomena in polymer solutions. Critical parameters are determined as a function of chain length by means of field-mixing finite-size scaling techniques. Our results for the scaling behavior of the critical temperature are consistent with literature values. Our results for the scaling of the critical density, however, indicate that the corresponding critical exponent is higher than that reported by previous authors. The leading logarithmic term of the finite-chain-length correction to the critical density is confirmed by our results.

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Section: Resultsmentioning

confidence: 52%

Section: Introductionmentioning

confidence: 95%

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Critical behavior of lattice polymers studied by Monte Carlo simulations

Yan

Pablo

2000

The Journal of Chemical Physics

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“…Polymer phase coexistence curves have been published for significantly longer chain lengths ͑up to 1000͒ using lattice models, 24,25,27 that were simulated using the Gibbs ensemble and grand-canonical ensemble methodologies. In a lattice model a solvent molecule can simply be represented as an empty lattice site.…”

Section: Discussionmentioning

confidence: 99%

“…Wilding et al 25 found xϭ0.37 and Yan et al 26 reported that xϭ0.27. Finally, Panagiotopoulos et al 27 found a value x ϭ0.38. Our exponent clearly falls within the range of values found in the lattice simulations.…”

Section: ͑20͒mentioning

confidence: 96%

Phase behavior of monomeric mixtures and polymer solutions with soft interaction potentials

Wijmans

Smit

Groot

2001

The Journal of Chemical Physics

107

109

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We present Gibbs ensemble Monte Carlo simulations of monomer-solvent and polymer-solvent mixtures with soft interaction potentials, that are used in dissipative particle dynamics simulations. From the simulated phase behavior of the monomer-solvent mixtures one can derive an effective Flory-Huggins -parameter as a function of the particle interaction potential. We show that this -parameter agrees very well with the free energy difference between a monomer surrounded by solvent particles, and a solvent particle surrounded by solvent particles. We develop a new ''identity change'' Monte Carlo move to equilibrate the polymer-solvent mixtures. In this move a polymer chain from one box is exchanged with an equal number of solvent particles from the other box. At realistic densities this new move offers a large computational advantage over the convential insertion method for a polymer chain using a configurational bias Monte Carlo algorithm. The new algorithm is demonstrated for polymer-solvent mixtures with a chain length of up to 150 segments. Significant differences are found between the simulated polymer-solvent phase behavior and results predicted by mean-field theory. Finally, we fit a master-equation to the simulated binodal curves at different chain lengths. This function is used to make a quantitative comparison between the simulations and experimental data for the phase equilibrium of the polystyrene-methylcyclohexane system.

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Molecular Modeling

Eichinger¹,

Khare²

2002

Encyclopedia of Polymer Science and Technology

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The application of the methods of computational chemistry and physics to polymeric systems within the last two decades has generated an arsenal of techniques that are designed to analyze and predict the properties of this important class of materials. Much effort has been devoted to solving the length and timescale problems that polymers present. Concurrently, accurate force field descriptions of condensed phases, including efforts to treat reacting systems, is enabling significant predictions of properties to be made reliably. Many of these techniques are discussed, as is an array of results that have been obtained by a variety of methods.

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Phase Equilibria of Lattice Polymers from Histogram Reweighting Monte Carlo Simulations

Cited by 166 publications

References 21 publications

Critical behavior of lattice polymers studied by Monte Carlo simulations

Critical behavior of lattice polymers studied by Monte Carlo simulations

Phase behavior of monomeric mixtures and polymer solutions with soft interaction potentials

Molecular Modeling

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