Optimized Phase Field Model for Diblock Copolymer Melts
Optimized Phase Field Model for Diblock Copolymer Melts
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DOI：
10.1021/acs.macromol.9b00194
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发表时间：
2019-03
期刊：
影响因子：
5.5
通讯作者：
Jimmy Liu;C. García-Cervera;K. Delaney;G. Fredrickson
中科院分区：
文献类型：
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作者：
Jimmy Liu;C. García-Cervera;K. Delaney;G. Fredrickson
自洽场理论（SCFT）是一个多功能的框架，用于研究自组装和热力学性质的广泛类别的聚合物系统。尽管如此，在更高的空间维度d中实现是昂贵的，因为d + 1维的传播子场必须在数值SCFT模拟中求解。原则上，SCFT可以精确地简化为只涉及d维物质密度场的相场（或密度泛函）理论，但简化理论的密度泛函在解析上是未知的。虽然在文献中可以得到泛函的渐近近似，例如，Ohta-Kawasaki（OK）模型，这些泛函往往产生不准确和不可靠的预测。在这里，我们提出了一种相场映射技术，适用于从粒子粗粒化文献中的力匹配概念，以最佳拟合系数在审判密度泛函使用低维SCFT模拟获得的数据。这样的映射方案...
Self-consistent field theory (SCFT) is a versatile framework for investigating self-assembly and thermodynamic properties in broad classes of polymer systems. Nonetheless, it is expensive to implement in higher space dimensions d as propagator fields of d + 1 dimensions must be resolved in a numerical SCFT simulation. In principle, SCFT can be exactly reduced to a phase field (or density functional) theory involving only d-dimensional species density fields, but the density functional of the reduced theory is not known analytically. Although asymptotic approximations to the functional are available in the literature, e.g., the Ohta–Kawasaki (OK) model for diblock copolymers, these functionals tend to produce inaccurate and unreliable predictions. Here, we present a phase field mapping technique adapted from force-matching concepts in the particle coarse-graining literature to best-fit coefficients in a trial density functional using data obtained from low-dimensional SCFT simulations. Such a mapping schem...