Pinning particles at the equilibrium configuration of the liquid is expected not to affect the structure and any property that depends on the structure while slowing down the dynamics. This leads to a breakdown of the structure dynamics correlation. Here, we calculate two structural quantities: the pair excess entropy, S2, and the mean field caging potential, the inverse of which is our structural order parameter (SOP). We show that when the pinned particles are treated the same way as the mobile particles, both S2 and SOP of the mobile particles remain the same as those of the unpinned system, and the structure dynamics correlation decreases with an increase in pinning density, “c.” However, when we treat the pinned particles as a different species, even if we consider that the structure does not change, the expression of S2 and SOP changes. The microscopic expressions show that the interaction between a pinned particle and a mobile particle affects S2 and SOP more than the interaction between two mobile particles. We show that a similar effect is also present in the calculation of the excess entropy and is the primary reason for the well-known vanishing of the configurational entropy at high temperatures. We further show that, contrary to the common belief, the pinning process does change the structure. When these two effects are considered, both S2 and SOP decrease with an increase in “c,” and the correlation between the structural parameters and the dynamics continues even for higher values of “c.”

中文翻译：

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钉扎粒子的存在对液体结构参数的影响以及局部结构与动力学之间的相关性

将粒子固定在液体的平衡构型上预计不会影响结构和任何依赖于结构的属性，同时减慢动力学。这导致结构动力学相关性的崩溃。在这里，我们计算两个结构量：一对过剩熵 S2 和平均场笼笼势，其倒数是我们的结构顺序参数 (SOP)。我们表明，当钉扎粒子与移动粒子的处理方式相同时，移动粒子的 S2 和 SOP 与未钉扎系统的 S2 和 SOP 保持相同，并且结构动力学相关性随着钉扎密度的增加而降低，“c ”。然而，当我们将钉扎粒子视为不同的物种时，即使我们认为结构没有改变，S2和SOP的表达也会发生变化。微观表达式表明，固定粒子和移动粒子之间的相互作用对 S2 和 SOP 的影响大于两个移动粒子之间的相互作用。我们表明，在过量熵的计算中也存在类似的效应，并且这是众所周知的高温下构型熵消失的主要原因。我们进一步表明，与普遍看法相反，钉扎过程确实改变了结构。当考虑这两种效应时，S2 和 SOP 都随着“c”的增加而减小，并且即使“c”值较高，结构参数和动力学之间的相关性仍然存在。