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Archiv-Übersicht     Angebot Nr. 12673

Angebotsdatum: 2. Februar 2018
Art der Stelle: Doktorarbeit
Fachgebiet: Chemie > Theoretische Chemie
Titel des Themas: Thermodynamics and kinetics of processes at charged battery interfaces using atomistic simulations

Institut: University of Southampton
Prof. Denis Kramer
University Road 1
SO171 Southampton
Tel.: +44 2380 598410   Fax.:
Homepage: http://www.kramergroup.science
E-Mail Kontakt: mail

Beschreibung: The Kramer research group (www.kramergroup.science) is inviting applications for PhD students to simulate the thermodynamics and kinetics of process at and across charged battery interfaces.

The project will provide the opportunity to closely interact with the Faraday Institution (FI), the £78m UK Government's Flagship Initiative for the development of next-generation battery-powered electric cars. It will also involve collaboration with other projects in Battery Science at the University of Southampton, a founding member of the Faraday Institution.

Modern high-performance batteries (predominately Li-Ion based) are based on complex chemistry whose understanding is crucial as it determines the performance and the lifetime. A key challenge is to develop an atomistic understanding of the interfaces between active material and electrolyte and link this understanding to macroscopic characteristics such as intercalation and degradation rates.

This project will provide opportunity to fully exploit state-of-the-art Density-Functional-Theory as well as classical force field methods to investigate the nature of the charged interface on both sides of a battery interface as well as processes across it at an atomistic level. Embedded in principled thermodynamic considerations, this atomistic understanding will allow the construction of novel physics to describe battery interfaces with applications in cell and pack design as well as lifetime prediction.

This is a fully funded PhD studentship within the EPSRC Centre for Doctoral Training for Energy Storage and its Applications (www.energystorage-cdt.ac.uk). Applications are encouraged from top-level graduates in Chemistry, Physics or related subject. Experience with First Principles quantum mechanical calculations and/or classical molecular dynamics simulations is desirable but not essential. Similarly, an interest in thermodynamics and physical chemistry as well as electrochemistry is highly desirable. We are looking for applicants that are compatible with the high expectations within the CDT and thrive in a collaborative and fast-paced environment.

If you wish to discuss any details of the project informally, please contact Dr Denis Kramer. Email: d.kramer@soton.ac.uk, Tel: +44 (0) 2380 59 8410.
Methoden: Density-Functional-Theory
Monte Carlo
Molecular Dynamics
Anfangsdatum: 1. Oktober 2018
Geschätzte Dauer: 4 Jahre