Solvation dynamics from nonequilibrium molecular dynamics simulation

A. Baranyai, Gergely Toth

Research output: Contribution to journalArticle


A novel application of the nonequilibrium molecular dynamics method is presented for equilibrium liquids. The colour conductivity algorithm is applied to study solvation dynamics in computer simulations. We characterize ligand exchange reactions by the self-diffusion coefficients of particles in the solvation shell. Comparing this self-diffusion coefficient to that of the pure solvent the kinetic properties of the complex can be estimated. Our studied model is as simple as possible: a solute particle is placed in the origin of the simulation cell surrounded by Lennard-Jones solvent particles. The solute particle interacts with the solvent by pairwise additive Morse potential. The self-diffusion coefficients are given as functions of solute size and interaction strength expressed in the units of solvent-solvent pair-potential parameters.

Original languageEnglish
Pages (from-to)403-407
Number of pages5
JournalMolecular Simulation
Issue number6
Publication statusPublished - 1995


ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Information Systems
  • Materials Science(all)
  • Modelling and Simulation
  • Condensed Matter Physics
  • Chemistry(all)

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