NOMATEN SEMINAR on FEB 9 2021: Mathematically Enhanced Atomistic Simulation of Advanced Energy Materials by Dr Elena Akhmatskaya

Date: 
09.02.2021

LINK

https://www.gotomeet.me/NCBJmeetings/nomaten-seminar 

FEB 9 2021 at 01:00 PM (CET, GMT+1)

 

Speaker:
Dr Elena Akhmatskaya 

(Ikerbasque Foundation Professor and a Group Leader at Basque Center for Applied Mathematics - Bilbao, Basque Country, Spain)

Dr Elena Akhmatskaya is an Ikerbasque Professor and a Group leader at the Basque Center for Applied Mathematics (Bilbao, Basque Country, Spain), as well as an Affiliate Research Professor at the Berkeley Lab (USA). She is an applied mathematician, whose scientific interests include designing numerical algorithms for quantum, atomistic, meso- and multiscale simulations, their implementation in the software and subsequent application to the frontline research in Life and Physical Sciences using High Performance Computers. 

In addition to her international academic experience in the USA (Cornell University), the UK (University of Manchester, Imperial College London), Spain (BCAM) she has spent 13 years working at Fujitsu, UK as Principal Researcher. She is an author/co-author of 8 European/GB/US patents, 90+ articles (including a paper with 1400+ citations) in multi-disciplinary scientific journals, 3 commercial and 4 open source software packages, with applications in high performance computing.

 

Elena is a Review Editor on the Editorial Board of Physical Chemistry and Chemical Physics (specialty section of Frontiers in Chemistry and Frontiers in Physics).

 

 

Abstract: 

Mathematically Enhanced Atomistic Simulation of Advanced Energy Materials

  

Development of efficient strategies for the rational design of materials involved in the production and storage of renewable energy is essential for accelerating the transition to a low-carbon economy. To contribute to this goal, we propose a novel workflow for assessment and optimization of battery materials. The approach effectively combines quantum and atomistic modelling/simulations, enhanced by efficient sampling, Bayesian parameterization and experimental information. It is implemented to study prospective materials for lithium and sodium batteries.

 

Mathematically Enhanced Atomistic Simulation of Advanced Energy Materials: Elena Akhmatskaya12, Mauricio R. Bonilla1, Fabian Garcia3, Carlos Leon Chinchay1, Javier Carrasco4

 1BCAM - Basque Center for Applied Mathematics, Alameda de Mazarredo 14, E-48009 Bilbao, Spain

2IKERBASQUE, Basque Foundation for Science, Plaza Euskadi 5, E-48009 Bilbao, Spain 

3Department of Chemical Engineering and Analytical Science, The University of Manchester, Manchester M13 9PL, United Kingdom

4Centre for Cooperative Research on Alternative Energies (CIC energiGUNE), Basque Research and Technology Alliance (BRTA), Alava Technology Park, Albert Einstein 48, 01510, Vitoria-Gasteiz, Spain

NOMATEN SEMINAR on FEB 9 2021: Mathematically Enhanced Atomistic Simulation of Advanced Energy Materials by Dr Elena Akhmatskaya