Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, Campus de Cantoblanco, 28049 Madrid, Spain Institute for Condensed Matter Physics, IFIMAC, Campus de Cantoblanco, 28049 Madrid, Spain
Philos Trans A Math Phys Eng Sci. 2016 Nov 13;374(2080). doi: 10.1098/rsta.2016.0152.
A relatively general thermodynamic formalism for adaptive molecular resolution (AMR) is presented. The description is based on the approximation of local thermodynamic equilibrium and considers the alchemic parameter λ as the conjugate variable of the potential energy difference between the atomistic and coarse-grained model Φ=U-U The thermodynamic formalism recovers the relations obtained from statistical mechanics of H-AdResS (Español et al, J. Chem. Phys. 142, 064115, 2015 (doi:10.1063/1.4907006)) and provides relations between the free energy compensation and thermodynamic potentials. Inspired by this thermodynamic analogy, several generalizations of AMR are proposed, such as the exploration of new Maxwell relations and how to treat λ and Φ as 'real' thermodynamic variablesThis article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'.
本文提出了一种适用于自适应分子分辨率（AMR）的热力学形式体系。该描述基于局部热力学平衡的近似，并将化学参数λ视为原子和粗粒模型之间的势能差 U-U 的共轭变量。热力学形式体系恢复了从 H-AdResS 的统计力学中得到的关系（Español 等人，J. Chem. Phys. 142, 064115, 2015（doi:10.1063/1.4907006）），并提供了自由能补偿与热力学势之间的关系。受此热力学类比的启发，提出了几种 AMR 的推广，例如探索新的麦克斯韦关系以及如何将λ和Φ视为“真实”热力学变量。本文是“物理-化学-生物学界面的多尺度建模”主题的一部分。
