A simple molecular model of chiral molecules is presented in this paper : the chiral dipolar hard sphere model. The discriminatory interaction between enantiomers is represented by electrostatic (or magnetic) dipoles-dipoles interactions : short ranged steric repulsion are represented by hard sphere potential and, in each molecule, two point dipoles are located inside the sphere. The model is described in detail and some of its elementary properties are given ; in particular, it is shown that the that the knowledge of only three multipole spherical components (namely : $Q_{10}$, $Q_{21}$ and $Q_{22}$) allows to compute all multipole spherical components of the model. Despite, the simplicity of the model, it is shown also that the energy landscape of the interaction between two enantiomers is quite rich, this renders systems of chiral dipolar hard sphere very interesting and complicated to study. Few preliminary Monte Carlo simulation results are also reported in the paper. Last, but not least, this paper is dedicated to Jean-Jacques Weis.
Liquid-gas phase behavior of polydisperse dipolar hard-sphere fluid: Extended thermodynamic perturbation theory for central force associating potential
Transient cavities and the excess chemical potentials of hard-spheroid solutes in dipolar hard sphere solvents
蒙特卡罗计算机模拟用于研究瞬态空腔和硬球溶质在偶极硬球溶剂中的溶剂化。通过高斯函数描述了溶剂中球形空穴的概率分布，并分析了拟合参数随空穴伸长和溶剂性质的变化。硬球状体溶质的过剩化学势的纵横比$x$在$1/5 \leq x \leq 5$的范围内，并与溶剂分子的1和20倍之间的体积，提出。它示出，对于一个给定的分子体积和溶剂偶极矩（或温度）的球形溶质具有最低的过剩化学势，因此最高的溶解度，而长形溶质的纵横比$x$应更可溶于扁形溶质的纵横比$1/x$。对于一个给定的溶质分子，过量的化学势随着温度的升高而增加;在疏水溶剂化的情况下观察到相同的趋势。为了帮助解释模拟结果，比较与缩放颗粒理论，需要先验知识的溶质-溶剂界面张力和纯溶剂的状态方程，这些参数是从模拟结果中获得的球形溶质。该理论显示出良好的协议与模拟结果在整个范围内的溶质伸长率考虑。
The structure of clusters formed by Stockmayer supracolloidal magnetic polymers
不像Stockmayer流体，证明经历冷却的气-液转变，没有任何额外的中心吸引力的偶极硬或软球系统到目前为止还没有被证明有一个临界点。相反，在后者中，人们观察到不同的自组装场景。将偶极软球交联成类超胶体磁性聚合物结构（SMP）改变了自组装行为。此外，聚集在系统的SMP强烈地依赖于组成拓扑结构。对于Y形和X形SMP，在偶极硬球形成链的相同条件下，观察到形成非常大的松散凝胶状簇[Journal of Molecular Liquids，271，631（2018）]。在这项工作中，使用分子动力学模拟，我们研究了自组装在悬浮液中的四个拓扑结构不同的SMP-链，环，X和Y -单体通过Stockmayer势相互作用。正如预期的那样，在所有情况下，如果引入中心各向同性吸引力，则由SMPs形成紧凑的水滴状团簇，然而，它们的形状和内部结构取决于SMPs拓扑结构。
