Dielectric Properties of Nanoconfined Water from <i>Ab Initio</i> Thermopotentiostat Molecular Dynamics
Florian Deißenbeck, Stefan Wippermann
Abstract
High Resolution Image Download MS PowerPoint Slide We discuss how to include our recently proposed thermopotentiostat technique [Deissenbeck et al. Phys. Rev. Lett. 2021, 126, 136803] into any existing ab initio molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVTΦ ensemble at a constant electrode potential, we compute the polarization bound charge and dielectric response of interfacial water from first principles.
Topics & Concepts
DielectricMolecular dynamicsAb initioDielectric responseChemical physicsAb initio quantum chemistry methodsPolarization (electrochemistry)Dynamics (music)Materials scienceComputational chemistryChemistryStatistical physicsPhysicsPhysical chemistryMoleculeQuantum mechanicsOptoelectronicsAcousticsSpectroscopy and Quantum Chemical StudiesElectrochemical Analysis and ApplicationsElectrostatics and Colloid Interactions