Caruso Salvatore, Giberti Claudio, Rondoni Lamberto
Department of Physics, Informatics and Mathematics, Università di Modena and Reggio Emilia, via G.Campi 213/b, I-41125 Modena, Italy.
Department of Sciences and Methods for Engineering, Università di Modena and Reggio Emilia, via G.Amendola 2, I-42122 Reggio Emilia, Italy.
Entropy (Basel). 2020 Jul 30;22(8):835. doi: 10.3390/e22080835.
An exact response theory has recently been developed within the field of Nonequilibrium Molecular Dynamics. Its main ingredient is known as the Dissipation Function, Ω. This quantity determines nonequilbrium properties like thermodynamic potentials do with equilibrium states. In particular, Ω can be used to determine the exact response of particle systems obeying classical mechanical laws, subjected to perturbations of arbitrary size. Under certain conditions, it can also be used to express the response of a single system, in contrast to the standard response theory, which concerns ensembles of identical systems. The dimensions of Ω are those of a rate, hence Ω can be associated with the entropy production rate, provided local thermodynamic equilibrium holds. When this is not the case for a particle system, or generic dynamical systems are considered, Ω can equally be defined, and it yields formal, thermodynamic-like, relations. While such relations may have no physical content, they may still constitute interesting characterizations of the relevant dynamics. Moreover, such a formal approach turns physically relevant, because it allows a deeper analysis of Ω and of response theory than possible in case of fully fledged physical models. Here, we investigate the relation between linear and exact response, pointing out conditions for the validity of the response theory, as well as difficulties and opportunities for the physical interpretation of certain formal results.
最近在非平衡分子动力学领域发展出了一种精确响应理论。其主要要素被称为耗散函数Ω。这个量决定非平衡性质,就如同热力学势决定平衡态性质一样。特别地,Ω可用于确定服从经典力学定律的粒子系统在任意大小扰动下的精确响应。在某些条件下,与关注相同系统系综的标准响应理论不同,它还可用于表达单个系统的响应。Ω的量纲是速率的量纲,因此只要局部热力学平衡成立,Ω就可与熵产生率相关联。当粒子系统不满足这种情况,或者考虑一般动力学系统时,同样可以定义Ω,并且它会产生形式上类似热力学的关系。虽然这样的关系可能没有物理内容,但它们仍可能构成相关动力学的有趣特征。此外,这种形式化方法变得具有物理相关性,因为与完全成熟的物理模型相比,它能对Ω和响应理论进行更深入的分析。在此,我们研究线性响应与精确响应之间的关系,指出响应理论有效性的条件,以及某些形式化结果物理解释中的困难与机遇。