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A biased Monte Carlo technique for calculation of the density of states of polymer films

J. Chem. Phys. 116, 7238 (2002); doi:10.1063/1.1463422

Issue Date: 22 April 2002

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Tushar S. Jain and Juan J. de Pablo
University of Wisconsin-Madison, Department of Chemical Engineering, Madison, Wisconsin 53706
A new Monte Carlo algorithm is implemented for simulation of the density of states of free-standing polymer films. The algorithm combines the original idea of conducting a random walk in energy space with advanced trial moves such as configurational bias and end-bridging. Excellent agreement is found between the results of this new method and those from simulations in the canonical ensemble, down to temperatures in the vicinity of the apparent glass transition. The efficiency of the new algorithm is studied as a function of the types of trial moves employed. It is found that, depending on the range of energy and density, certain localized moves fail to converge to the correct distribution of states. ©2002 American Institute of Physics.
History: Received 11 December 2001; accepted 31 January 2002
Permalink: http://link.aip.org/link/?JCPSA6/116/7238/1
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KEYWORDS and PACS

Keywords
PACS
  • 73.20.At
    Electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures Electron states at surfaces and interfaces Surface states, band structure, electron density of states
  • 64.70.Pf
    Equations of state, phase equilibria, and phase transitions Specific phase transitions Glass transitions
  • YEAR: 2002

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (20)
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