自洽场理论研究嵌段聚合物的并行算法实现

J4 ›› 2012, Vol. 34 ›› Issue (8): 108-113.

自洽场理论研究嵌段聚合物的并行算法实现

寇大治1，梁好均2

(1.上海超级计算中心，上海 201203；2.中国科学技术大学高分子科学与工程系，安徽合肥 230026）

收稿日期:2012-04-28 修回日期:2012-06-11 出版日期:2012-08-25 发布日期:2012-08-25
基金资助:
国家863计划资助项目（2012AA01A308）

Parallel Implementation of the SelfConsistent Mean Field Theory on Copolymer Research

KOU Dazhi1,LIANG Haojun2

(1.Shanghai Supercomputer Center,Shanghai 201203;
2.Department of Polymer Science and Engineering,
University of Science and Technology of China,Hefei 230026,China)

Received:2012-04-28 Revised:2012-06-11 Online:2012-08-25 Published:2012-08-25

摘要/Abstract

摘要：

自洽场理论的数值计算方法在聚合物热力学的研究中得到了广泛的应用，尤其应用在嵌段共聚物微相分离形态的预测和描述方面［1～6］。该理论方法灵活性较强，参数空间的调整范围较大，能应用的计算体系也变化多样，难以建立固定的既有软件包，现有文献也鲜见针对该理论算法并行化的研究。本文就该理论在嵌段共聚物自组装问题上的数值计算的并行算法实现进行了研究和讨论，给出了算法性能的理论分析，并进行了实验测试。测试结果显示，本文提出的并行算法可获得良好的并行加速比，并行效率较高。该算法的提出有助于推动包括针对聚合物在内的软物质理论的研究工作。

关键词: 自洽场理论, 嵌段共聚物, 自组装, 并行算法实现

Abstract:

Selfconsistent Mean Field Theory (SCFT) has been applied widely in polymer thermodynamics,and especially achieves progress in copolymer’s microphases research［1～6］.This is a flexible theory. It’s parameter space has a wide setting range, and various application samples can be used under this theory.So it is difficult to build a steady software package,and also rare reference regarding the parallel implement about this theory.This article focuses on the parallel implementations of the copolymer selfassembly application. The performance is theoretically analyzed,and the experimental results show that our algorithm has good parallel performance and scalability.This algorithm is also helpful to the theoretical research of polymer and the soft matter field.

Key words: SCFT；copolymer；selfassembly；parallel implementation

寇大治1，梁好均2. 自洽场理论研究嵌段聚合物的并行算法实现[J]. J4, 2012, 34(8): 108-113.

KOU Dazhi1,LIANG Haojun2. Parallel Implementation of the SelfConsistent Mean Field Theory on Copolymer Research[J]. J4, 2012, 34(8): 108-113.