We're sorry but this page doesn't work properly without JavaScript enabled. Please enable it to continue.
Feedback

Ab initio modelling of liquids with ionic compounds

Formale Metadaten

Titel
Ab initio modelling of liquids with ionic compounds
Serientitel
Anzahl der Teile
23
Autor
Lizenz
CC-Namensnennung 3.0 Deutschland:
Sie dürfen das Werk bzw. den Inhalt zu jedem legalen Zweck nutzen, verändern und in unveränderter oder veränderter Form vervielfältigen, verbreiten und öffentlich zugänglich machen, sofern Sie den Namen des Autors/Rechteinhabers in der von ihm festgelegten Weise nennen.
Identifikatoren
Herausgeber
Erscheinungsjahr
Sprache

Inhaltliche Metadaten

Fachgebiet
Genre
Abstract
We developed a polarizable force field to investigate mixtures of choline chloride. Dynamic properties are in good agreement with experimental values. However, the model lack of transferability between different systems since a system specific damping function for interactions of the anion must be introduced. Furthermore, this parameter must be fitted to expensive first principle molecular dynamics simulations. Therefore, we have investigated the capabilities of machine learning inter-atomic potentials. This enables molecular dynamics simulations of systems consisting of several thousand of atoms on the ns-time scales with quantum chemistry accuracy but at a fraction of the computational cost of ab initio molecular dynamics simulations.