Fundamental measure theory for non-spherical hard particles: predicting liquid crystal properties from the particle shape
Fundamental measure theory for non-spherical hard particles: predicting liquid crystal properties from the particle shape
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非球形硬颗粒的基本测量理论：从颗粒形状预测液晶特性
DOI：
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发表时间：
2016
期刊：
影响因子：
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通讯作者：
K. Mecke
中科院分区：
文献类型：
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作者：
René Wittmann;M. Marechal;K. Mecke
硬体的密度泛函理论 (DFT) 提供了颗粒形状对非均匀流体影响的理论描述。我们提出了硬体 DFT 框架基本测度理论 (FMT) 的改进，并验证了硬球柱的这些改进。为了保持本文的独立性，我们首先讨论硬体 FMT 的最新进展，这些进展导致我们在上一篇论文 (2015 Europhys. Lett. 109 26003) 中引入了基本混合测度理论 (FMMT)。随后，我们提供了 FMMT 的有效半经验替代方案，并表明在两个版本的理论中，球柱相图的描述精度相似。最后，我们提出了 FMMT 的半经验修正，其对球柱相图的预测与计算机模拟结果在定量上非常一致。
Density functional theory (DFT) for hard bodies provides a theoretical description of the effect of particle shape on inhomogeneous fluids. We present improvements of the DFT framework fundamental measure theory (FMT) for hard bodies and validate these improvements for hard spherocylinders. To keep the paper self-contained, we first discuss the recent advances in FMT for hard bodies that lead to the introduction of fundamental mixed measure theory (FMMT) in our previous paper (2015 Europhys. Lett. 109 26003). Subsequently, we provide an efficient semi-empirical alternative to FMMT and show that the phase diagram for spherocylinders is described with similar accuracy in both versions of the theory. Finally, we present a semi-empirical modification of FMMT whose predictions for the phase diagram for spherocylinders are in excellent quantitative agreement with computer simulation results.