Gallo P, Pellarin R, Rovere M
Dipartimento di Fisica, Università Roma Tre, Instituto Nazionale per la Fisica della Materia, Unità di Ricerca Roma Tre, INFM, Democritos National Simulation Center, Via della Vasca Navale 84, Italy.
Phys Rev E Stat Nonlin Soft Matter Phys. 2003 Apr;67(4 Pt 1):041202. doi: 10.1103/PhysRevE.67.041202. Epub 2003 Apr 15.
Dynamical properties of a Lennard-Jones binary mixture embedded in an off-lattice matrix of soft spheres are studied in the direct space upon supercooling by molecular dynamics simulations. On lowering the temperature, the smaller particles tend to avoid the soft sphere interfaces and correspondingly their mobility decreases below one of the larger particles. The system displays a dynamic behavior, consistent with the mode coupling predictions. A decrease in the mode coupling crossover temperature with respect to the bulk is found. We however find that the range of validity of the theory shrinks with respect to the bulk. This is due to the change in the smaller particle mobility and to a substantial enhancement of hopping processes well above the crossover temperature upon confinement.
通过分子动力学模拟，在直接空间中研究了嵌入软球非晶格矩阵中的 Lennard-Jones 二元混合物在过冷状态下的动力学性质。随着温度降低，较小的粒子倾向于避开软球界面，相应地其迁移率低于较大粒子之一。该系统表现出与模式耦合预测一致的动态行为。发现模式耦合交叉温度相对于本体有所降低。然而，我们发现该理论的有效范围相对于本体缩小了。这是由于较小粒子迁移率的变化以及在受限条件下高于交叉温度时跳跃过程的显著增强。
