Efficient algorithm for computing exact partition functions of lattice polymer models

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• 作者：Yu-Hsin Hsieh^a ; Chi-Ning Chen^b ; ^{cnchen@mail.ndhu.edu.tw" class="auth_mail" title="E-mail the corresponding author} ; Chin-Kun Hu^c ; ^d ; ^e ; ^{huck@phys.sinica.edu.tw" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Lattice polymer ; Exact enumeration ; Interacting self-avoiding walk ; Complex polymer system
• 刊名：Computer Physics Communications
• 出版年：2016
• 出版时间：December 2016
• 年：2016
• 卷：209
• 期：Complete
• 页码：27-33
• 全文大小：1174 K

文摘

Polymers are important macromolecules in many physical, chemical, biological and industrial problems. Studies on simple lattice polymer models are very helpful for understanding behaviors of polymers. We develop an efficient algorithm for computing exact partition functions of lattice polymer models, and we use this algorithm and personal computers to obtain exact partition functions of the interacting self-avoiding walks with N$N$ monomers on the simple cubic lattice up to N=28$N=28$ and on the square lattice up to N=40$N=40$. Our algorithm can be extended to study other lattice polymer models, such as the HP model for protein folding and the charged HP model for protein aggregation. It also provides references for checking accuracy of numerical partition functions obtained by simulations.