Batteries are considered to be a key technology in a future energy and mobility system based on renewable and fluctuating energy sources. Depending on the application, the specifications for energy density, power density, safety and lifetime of batteries can vary considerably. Therefore, the need for optimization tools to balance application specific conflicting constraints on batteries is obvious. In addition, the demand for rapid developments of new energy storage materials and battery designs requires the transition to a rational, knowledge-based battery development strategy based on validated models and sophisticated simulation tools. The challenge is to describe mathematically all electrochemical, physical and mechanical processes necessary for an efficient and safe operation of batteries, which, for such highly complex electrochemical storage devices means to model and couple processes on a large range of scales.
The course will cover theoretical methods as well as experimental insights on these different scales. Atomistic theories allow investigating thermodynamic and electrochemical stability of materials and combination of materials. They provide fundamental electrode material parameters and transport mechanisms and give insights in the reaction kinetics of chemical reactions. A very crucial factor for stability and power density of batteries is the choice of the electrolyte. Finding the right compromise between electrochemical stability, excellent transport properties and forming interfaces which support the reaction kinetics at positive and negative electrodes is a challenging task. The method of choice to investigate the behavior of electrolytes is molecular dynamics simulation (MD), either ab initio MD or classical MD with fine-tuned force fields for the electrolyte under investigation. For optimizing the structural design of the electrodes and the cell design from nanometer to cm scale continuum theories are necessary to describe the complex interplay of transport, reactions and mechanical processes during operation of the battery. To allow for a systematic coupling of continuum theories and underlying atomistic theories it is important to derive continuum models within rigorous theoretical concepts. The course will give an introduction in state-of-the-art continuum modeling and simulation techniques for electrochemical as well as mechanical processes on electrode and device scale. This part will be complemented by an overview over experimental techniques for investigating battery behavior and validating continuum theories of batteries. On the largest scale, the system scale, simulation tools are required which maintain the essential features of the underlying detailed models but are systematically simplified to allow for a real time control of the battery operation in order to guarantee safety and preserve lifetime of the battery. The description of the art of model reduction and real time simulations of battery responses on system requests rounds up this CISM course.
The course aims at doctoral students as well as (junior) researcher, from different backgrounds, both from academia and industry. In the afternoon of the first day, a poster/slide flash will be held to give participants the opportunity to briefly present their interest or working area. This will enable fostering a collegial discussion during the course.
DFT and MD Simulation:
M.P. Allen and Tildesley, "Computer Simulation of Liquids", Oxford Science.
D. Sholl and J. Steckel, “Density Functional Theory, a Practical Introduction”.
F. Jensen, " Introduction to Computational Chemistry", Wiley.
A. Kovetz, (2006). Electromagnetic Theory. Oxford: Oxford University Press.
J. Newman, J., & K. E. Thomas-Alyea. (2004). Electrochemical Systems. Wiley.
Battery management systems, Volumes 1 and 2, Gregory Plett, Artech House 2015.
For Battery introduction and history:
Martin Winter, Brian Barnett, Kang Xu, "Before Li Ion Batteries" Chem. Rev. 2018, 118, 23, 11433-11456.
Lithium Batteries and Cathode Materials:
M. Stanley Whittingham, Chemical Reviews 2004, 104, 10, 4271-4302 (Review).
Electrolytes and Interphases in Li-Ion Batteries and Beyond:
Kang Xu, Chemical Reviews 2014, 114, 23, 11503-11618 (Review).
ADMISSION AND ACCOMMODATION
The course is offered in a hybrid format giving the possibility to attend the course also by remote (on Microsoft Teams platform). On-site places are limited and assigned on first come first served basis.
The registration fees are:
On-site participation, 600.00 Euro + VAT*
This fee includes a complimentary bag, five fixed menu buffet lunches, hot beverages, downloadable lecture notes.
Deadline for on-site application is August 25, 2023.
Online participation, 250.00 Euro + VAT*
This fee includes downloadable lecture notes.
Deadline for online application is September 13, 2023.
Application forms should be sent on-line through the following web site: http://www.cism.it
A message of confirmation will be sent to accepted participants.
Upon request a limited number of on-site participants can be accommodated at CISM Guest House at the price of 35 Euro per person/night (mail to: email@example.com).
* where applicable (bank charges are not included) Italian VAT is 22%.
Applicants may cancel their registration and receive a full refund by notifying CISM Secretariat in writing (by email) no later than:
- August 25, 2023 for on-site participants (no refund after the deadline);
- September 13, 2023 for online participants (no refund after the deadline).
Cancellation requests received before these deadlines will be charged a 50.00 Euro handling fee. Incorrect payments are subject to Euro 50,00 handling fee.
A limited number of participants from universities and research centres who are not supported by their own institutions can request the waiver of the registration fee and/or free lodging.
Requests should be sent to CISM Secretariat by July 25, 2023 along with the applicant's curriculum and a letter of recommendation by the head of the department or a supervisor confirming that the institute cannot provide funding. Preference will be given to applicants from countries that sponsor CISM.