Estimating Position-Dependent and Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories: Existing Methods and Future Outlook
Domingues T, Coifman R, Haji-Akbari A. Estimating Position-Dependent and Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories: Existing Methods and Future Outlook. Journal Of Chemical Theory And Computation 2024, 20: 4427-4455. PMID: 38815171, DOI: 10.1021/acs.jctc.4c00148.Peer-Reviewed Original ResearchKernel-based methodsMolecular dynamicsMolecular dynamics trajectoriesAnisotropic diffusion tensorPhysicochemical properties of materialsClosed-form analytical solutionMD trajectoriesMobility statisticsComputational chemistryHeuristic extensionMD simulationsProperties of materialsAlgorithmDynamics trajectoriesDiffusion tensorEstimated diffusivityVariable spaceMaterial propertiesDiscretization techniqueNatural extensionPosition-dependentFokker-Planck equationSpatial binsAnalytical solutionTracer particles