Microstructural Influence on Electrochemical Properties of LiFePO4/C/Reduced Graphene Oxide Composite Cathode

Russian Journal of Electrochemistry - LiFePO4/C/reduced graphene oxide (rGO) composites with different morphologies were synthesized, allowing evaluation of the electrochemical performance as a...     

Stochastic-dynamical thermostats for constraints and stiff restraints

A broad array of canonical sampling methods are available for molecular simulation based on stochastic-dynamical perturbation of Newtonian dynamics, including Langevin dynamics, Stochastic Velo- city Rescaling, and methods that combine Nosé-Hoover dynamics with stochastic perturbation. In this article we discuss several stochastic-dynamical thermostats in the setting of simulating systems with holonomic constraints. The approaches described are easily implemented and facilitate the recovery of correct canonical averages with minimal disturbance of the underlying dynamics. For the purpose of illustrating our results, we examine the numerical application of these methods to a simple atomic chain, where a Fixman term is required to correct the thermodynamic ensemble.