Nguyen Khanh Thuy, Sciortino Francesco, De Michele Cristiano
Dipartimento di Fisica, and ‡Istituto dei Sistemi Complessi (ISC)-Consiglio Nazionale delle Ricerche (CNR), "Sapienza" Università di Roma , Piazzale Aldo Moro 5, 00185 Rome, Italy.
Langmuir. 2014 Apr 29;30(16):4814-9. doi: 10.1021/la500127n. Epub 2014 Apr 18.
The anisotropy of attractive interactions between particles can favor, through a self-assembly process, the formation of linear semi-flexible chains. In the appropriate temperatures and concentration ranges, the growing aspect ratio of the aggregates can induce formation of a nematic phase, as recently experimentally observed in several biologically relevant systems. We present here a numerical study of the isotropic-nematic phase boundary for a model of bifunctional polymerizing hard cylinders, to provide an accurate benchmark for recent theoretical approaches and to assess their ability to capture the coupling between self-assembly and orientational ordering. The comparison indicates the importance of properly modeling excluded volume and orientational entropy and provides a quantitative confirmation of some theoretical predictions.
颗粒间吸引相互作用的各向异性能够通过自组装过程促进线性半柔性链的形成。在适当的温度和浓度范围内,聚集体不断增加的长径比能够诱导向列相的形成,这一点最近在一些生物相关体系中已通过实验观察到。我们在此展示了对双功能聚合硬圆柱模型的各向同性 - 向列相边界的数值研究,以便为近期的理论方法提供一个准确的基准,并评估它们捕捉自组装与取向有序之间耦合的能力。比较结果表明了正确模拟排除体积和取向熵的重要性,并对一些理论预测提供了定量确认。