Robust Estimation of Position-Dependent Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories
Domingues T, Coifman R, Haji-Akbari A. Robust Estimation of Position-Dependent Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories. The Journal Of Physical Chemistry B 2023, 127: 8644-8659. PMID: 37757480, DOI: 10.1021/acs.jpcb.3c03581.Peer-Reviewed Original ResearchMechanical observablesDiffusivity tensorEfficient correction schemeAnisotropic diffusivity tensorStochastic counterpartSame qualitative featuresStochastic trajectoriesVan Hove correlation functionRobust estimationCovariance estimatorMolecular simulation communityCorrelation functionsDiffusivity profilesRotational symmetryLennard-Jones fluidEstimatorQualitative featuresDiffusion mapsSpatial profileObservablesTensorCorrection schemeTransport propertiesProperty functionsPrevious paperRobust Estimation of Position-Dependent Anisotropic Diffusivity Tensors from Stochastic Trajectories
Domingues T, Coifman R, Haji-Akbari A. Robust Estimation of Position-Dependent Anisotropic Diffusivity Tensors from Stochastic Trajectories. The Journal Of Physical Chemistry B 2023, 127: 5273-5287. PMID: 37261948, DOI: 10.1021/acs.jpcb.3c00670.Peer-Reviewed Original ResearchTime discretizationStochastic trajectoriesMechanical observablesDiffusivity tensorAnisotropic diffusivity tensorPointwise estimatesRigorous generalizationRobust estimationCovariance estimatorDifferent functional formsLocal covarianceKernel-based approachEstimatorFunctional estimatesDiscretizationFunctional formOrthogonal functionsBulk systemKernel functionConfined systemSuch methodsObservablesTensorTransport propertiesCovariance-based estimator