Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems

10 Mar 2020 Coretti Alessandro Scalfi Laura Bacon Camille Rotenberg Benjamin Vuilleumier Rodolphe Ciccotti Giovanni Salanne Mathieu Bonella Sara

Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge distribution of electrolytes via the so-called fluctuating charge model... (read more)

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  • STATISTICAL MECHANICS
  • CHEMICAL PHYSICS
  • COMPUTATIONAL PHYSICS