Phase coexistence for charged soft dumbbell and ionic soft sphere systems via molecular dynamics simulation.
Phase coexistence for charged soft dumbbell and ionic soft sphere systems via molecular dynamics simulation.
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通过分子动力学模拟带电软哑铃和离子软球系统的相共存
DOI：
10.1103/physreve.87.012311
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
Reinhard Hentschke
中科院分区：
文献类型：
--
作者：
Heiko Braun;Reinhard Hentschke
提出了基于分子动力学计算机模拟获得的带电软哑铃（CSD）的气液临界参数作为哑铃上位点到位点分离的函数。开发了平均场理论描述，分别解释了小和大的结果。我们注意到，在极限情况下，CSD 系统表现出仅由排斥和偶极-偶极相互作用驱动的气液相分离。如果消除哑铃键，CSD 系统将变得类似于离子流体的受限原始模型，其中硬核排斥力被软排斥力取代。我们获得该模型的气液临界参数并讨论它们与 CSD 系统的关系。
Gas-liquid critical parameters of charged soft dumbbells (CSDs) as function of the site-to-site separation on the dumbbells,, obtained on the basis of molecular dynamics computer simulation are presented. A mean field theoretical description is developed, which explains the results at small and large, respectively. We note that in the limitthe CSD system exhibits gas-liquid phase separation solely driven by repulsion and dipole-dipole interaction. If the dumbbell bond is eliminated the CSD system becomes similar to the restricted primitive model of ionic fluids with hard core repulsion replaced by soft repulsion. We obtain the gas-liquid critical parameters for this model and discuss their relation to the CSD system.