Hard ellipses: Equation of state, structure, and self-diffusion
文献类型：期刊论文
| 作者 | Xu WS ; Li YW ; Sun ZY ; An LJ |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2013 |
| 卷号 | 139期号:2页码:文献号: 024501 |
| 关键词 | MOLECULAR-DYNAMICS SIMULATION ISOTROPIC-NEMATIC TRANSITION DENSITY-FUNCTIONAL THEORY PHASE-BEHAVIOR ORIENTATIONAL ORDER COMPLEX STRUCTURES INTEGRAL-EQUATION GLASS-TRANSITION 2 DIMENSIONS ROD FLUIDS |
| ISSN号 | 0021-9606 |
| 通讯作者 | xu ws |
| 中文摘要 | 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 <= phi <= 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 f, 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. (c) 2013 aip publishing llc. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000321762300033 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49738]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Xu WS,Li YW,Sun ZY,et al. Hard ellipses: Equation of state, structure, and self-diffusion[J]. journal of chemical physics,2013,139(2):文献号: 024501. |
| APA | Xu WS,Li YW,Sun ZY,&An LJ.(2013).Hard ellipses: Equation of state, structure, and self-diffusion.journal of chemical physics,139(2),文献号: 024501. |
| MLA | Xu WS,et al."Hard ellipses: Equation of state, structure, and self-diffusion".journal of chemical physics 139.2(2013):文献号: 024501. |
入库方式： OAI收割
来源：长春应用化学研究所
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