用自洽场理论和蒙特卡罗模拟研究强不对称A-B-A三嵌段共聚物熔体的双自组装

computational methods in science and technology Pub Date : 2018-01-01 DOI:10.12921/cmst.2018.0000059

M. Dzięcielski, S. Wołoszczuk, M. Banaszak

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摘要

利用自洽场理论(SCFT)研究了ABA三嵌段共聚物熔体的双自组装过程，并与晶格蒙特卡罗模拟结果进行了比较。虽然两种方法的结果在质量上是相似的，但SCFT计算的模拟时间明显短于相应的蒙特卡罗模拟。

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Dual Self-Assembly in Strongly Asymmetric A-B-A Triblock Copolymer Melts Studied by Self-Consistent Field Theory and Monte Carlo Simulations

Using the Self-Consistent Field Theory (SCFT) we study the dual self-assembly of ABA triblock copolymers melts and compare the numerical results with those obtained by the lattice Monte Carlo simulations. While the results are qualitatively similar for both methods, the simulation times are significantly shorter for the SCFT calculations than those for the corresponding Monte Carlo simulations.

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computational methods in science and technology

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