...
首页> 外文期刊>The Journal of Chemical Physics >Hard ellipses: Equation of state, structure, and self-diffusion
【24h】

Hard ellipses: Equation of state, structure, and self-diffusion

机译:硬椭圆:状态方程,结构和自扩散

获取原文
获取原文并翻译 | 示例
           

摘要

Despite their fundamental and practical interest, the physical properties of hard ellipses remain largely unknown. In this paper, we present an event-driven molecular dynamics study for hard ellipses and assess the effects of aspect ratio and area fraction on their physical properties. For state points in the plane of aspect ratio (1 ≤ k ≤ 9) and area fraction (0.01 ≤ φ ≤ 0.8), we identify three different phases, including isotropic, plastic, and nematic states. We analyze in detail the thermodynamic, structural, and self-diffusive properties in the formed various phases of hard ellipses. The equation of state (EOS) is shown for a wide range of aspect ratios and is compared with the scaled particle theory (SPT) for the isotropic states. We find that SPT provides a good description of the EOS for the isotropic phase of hard ellipses. At large fixed φ, the reduced pressure p increases with k in both the isotropic and the plastic phases and, interestingly, its dependence on k is rather weak in the nematic phase. We rationalize the thermodynamics of hard ellipses in terms of particle motions. The static structures of hard ellipses are then investigated both positionally and orientationally in the different phases. The plastic crystal is shown to form for aspect ratios up to k = 1.4, while appearance of the stable nematic phase starts approximately at k = 3. We quantitatively determine the locations of the isotropic-plastic (I-P) transition and the isotropic-nematic (I-N) transition by analyzing the bond-orientation correlations and the angular correlations, respectively. As expected, the I-P transition point is found to increase with k, while a larger k leads to a smaller area fraction where the I-N transition takes place. Moreover, our simulations strongly support that the two-dimensional nematic phase in hard ellipses has only quasi-long-range orientational order. The self-diffusion of hard ellipses is further explored and connections are revealed between the structure and the self-diffusion. We discuss the relevance of our results to the glass transition in hard ellipses. Finally, the results of the isodiffusivity lines are evaluated for hard ellipses and we discuss the effect of spatial dimension on the diffusive dynamics of hard ellipsoidal particles.
机译:尽管有基本的和实际的兴趣,硬椭圆的物理性质仍然很大程度上未知。在本文中,我们对硬椭圆进行了事件驱动的分子动力学研究,并评估了长宽比和面积分数对其物理性质的影响。对于长宽比(1≤k≤9)和面积分数(0.01≤φ≤0.8)平面中的状态点,我们确定了三个不同的相,包括各向同性,塑性和向列相。我们详细分析了硬椭圆形各个阶段的热力学,结构和自扩散特性。显示了宽高比范围内的状态方程(EOS),并将其与各向同性状态的缩放粒子理论(SPT)进行了比较。我们发现,SPT为硬椭圆的各向同性相提供了对EOS的良好描述。在较大的固定φ下,在各向同性和塑性相中,减压p随k增加,有趣的是,在向列相中,其对k的依赖性很弱。我们根据粒子运动合理化了硬椭圆的热力学。然后研究硬椭圆的静态结构在不同相位上的位置和方向。可以看出,塑料晶体的长径比最高可达k = 1.4,而稳定向列相的出现大约始于k =3。我们定量确定了各向同性-塑性(IP)跃迁和各向同性-向列相(分别通过分析键方向相关性和角度相关性来进行过渡。正如预期的那样,发现I-P跃迁点随k增加,而较大的k导致发生I-N跃迁的面积分数较小。此外,我们的模拟强烈支持硬椭圆形中的二维向列相仅具有准远距离取向顺序。进一步探索了硬椭圆的自扩散,并揭示了结构与自扩散之间的联系。我们讨论了结果与硬椭圆玻璃化转变的相关性。最后,针对硬椭圆评估了等扩散线的结果,并讨论了空间尺寸对硬椭球颗粒扩散动力学的影响。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号