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combined molecular algorithms for the generation, equilibration and topological analysis of entangled polymers methodology and performance分子的生成算法相结合,平衡和纠缠聚合物的拓扑分析方法和性能
Int. J. Mol. Sci. 2009, 10, 5054-5089; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Review Combined Molecular Algorithms for the Generation, Equilibration and Topological Analysis of Entangled Polymers: Methodology and Performance ¨ Nikos Ch. Karayiannis and Martin Kroger ´ Institute for Optoelectronics and Microsystems (ISOM) and ETSII, Universidad Politecnica de ´ ´ Madrid (UPM), Jose Gutierrez Abascal 2, E-28006 Madrid, Spain Polymer Physics, Swiss Federal Institute of Technology, ETH Zurich, Wolfgang-Pauli-Strasse 10, 8049 Zurich, Switzerland Authors to whom correspondence should be addressed; E-Mails: nkarayiannis@etsii.upm.es (N.Ch.K.); mk@mat.ethz.ch (M.K.); Tel.: +41-44-6326622; Fax: +41-44-6321076. Received: 6 October 2009; in revised form: 17 November 2009 / Accepted: 20 November 2009 / Published: 23 November 2009 Abstract: We review the methodology, algorithmic implementation and performance char- acteristics of a hierarchical modeling scheme for the generation, equilibration and topolog- ical analysis of polymer systems at various levels of molecular description: from atomistic polyethylene samples to random packings of freely-jointed chains of tangent hard spheres of uniform size. Our analysis focuses on hitherto less discu
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