Dielectric relaxation of water: assessing the impact of localized modes, translational diffusion, and collective dynamics
Christoph Hölzl, Harald Forbert, Dominik Marx
Abstract
molecular dynamics provide no evidence for a major impact of cage dynamics or local-diffusive motion on the lineshape below 200 GHz. We also show that the collective motion of hundreds of water molecules and/or their significant diffusive displacements are not required. Instead, the dielectric relaxation of water up to about 200 GHz can be quantitatively described in terms of two unimodal and smoothly decaying spectral contributions.
Topics & Concepts
Relaxation (psychology)DielectricMolecular dynamicsDiffusionDynamics (music)Chemical physicsTranslational motionCole–Cole equationAb initioAb initio quantum chemistry methodsComputational chemistryChemistrySpectral lineStatistical physicsMolecular physicsMaterials sciencePhysicsThermodynamicsClassical mechanicsMoleculeQuantum mechanicsAcousticsSocial psychologyPsychologySpectroscopy and Quantum Chemical StudiesMaterial Dynamics and PropertiesThermodynamic properties of mixtures