Title: Study and Design of Multifunctional Nanostructured Materials and complex molecules for Energy Applications

Speaker: Sofía Calero (TU/e, MSM)
Time: Oct. 8, 2020, 10:00–11:00
Location: Online (MS Teams)

On Sept. 1, we launched the Materials Simulation and Modelling Group (MSM) in the Department of Applied Physics. This group provides conceptual knowledge with the goal of achieving reductions in energy consumption and paving the way to develop a long-term research strategy to design and ‘invent’ materials. The group's research has three main branches: (1) Density Functional Theory based multiscale computer simulations with main focus on perovskite solar cells, (2) electronic structure 2D materials and (3) molecular simulations of porous materials and complex molecules. This presentation will focus on the latter branch, discussing the state of the art, current work, and what we envision in the short and long term. In particular, I will discuss force field development and high-performance methods for automatically calculating surface properties, as well as innovative approaches to assessing material stability and for identifying and designing high-performance multi-functional nanostructured materials.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you would like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it. so as to receive the MS Teams meeting link.

 

Title: To be determined

Speaker: Guido Lange, Yesh Melese (TU/e, Fusion)
Time: June 11, 2020, 10:00–11:00
Location: Differ, Alexander-zaal

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you don't have access to the DIFFER building but would like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it..

Title: Computer simulations of co-crystalline electrolytes for all-solid alkali metal batteries

Speaker: Arun Venkatnathan (IISER, Pune, India)
Time: May 28, 2020, 10:00–11:00
Location: Online (MS Teams)

Dr. Arun Venkatnathan is an Associate Professor in Chemistry at the Department of Chemistry and the Centre for Energy Science at IISER, the Indian Institute of Science Education and Research in Pune, India. Dr. A. Venkatnathan group's webpage may be found at: http://www.iiserpune.ac.in/~arun/

Abstract | Soft-solid co-crystalline electrolytes for lithium/sodium ion batteries exhibit excellent thermal stability and high ionic conductivity. These electrolytes are matrices of organic solvents (e.g. DMF, adiponitrile) coordinated with cations (Li+/Na+), where counter anions occupies the remaining space in crystals. In this talk, I will present a molecular understanding of structure, thermal stability and ion transport in some electrolytes from Molecular Dynamics simulations. The simulations mimic the processes of decomposition/melting of electrolytes and show a liquid-like surface layer on the nano-sized grains of these electrolytes as seen from several experiments performed by colloborators. The simulations also examine the dynamics of ions on the surface and bulk. The insights from simulations combined with experiments is expected to lead to the development of better and safer electrolytes for batteries.

P. Prakash, J. Aguirre, M. Van Vliet, P. Chinnam, D. Dikin, M. Zdilla, S. Wunder, A. Venkatnathan, Unravelling the structural and dynamical complexity of the equilibrium liquid grain-binding layer in highly conductive organic crystalline electrolytes, J. Mat. Chem. A, 6, 4394 (2018).

B. Fall, P. Prakash, M. R. Gau, S. L. Wunder, A. Venkatnathan and M. J. Zdilla, Experimental and theoretical investigation of the ion conduction mechanism of tris(adiponitrile)perchloratosodium, a self-binding, melt-castable crystalline sodium electrolyte, Chemistry of Materials, 31, 8850 (2019).

Seminar | The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you would like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it. so as to receive the MS Teams meeting link.

 

 

 

 

 

 

Title: Deep Learning – beyond training with labels

Speaker: Vlado Menkovski (TU/e WSK&I)
Time: May 14, 2020, 10:00–11:00
Location: Online (MS Teams)

Abstract | Machine learning based solutions are being developed for a growing number of tasks in a broad range of fields. Deep Learning techniques have extended the scope of these solutions to high dimensional input spaces of images, natural text, and speech. It is still most common that these solutions take a supervised learning formulation, where for either observed or computed input data an expert provides a target value. In this talk I discuss the limitations of these approaches, particularly regarding understanding generalization capabilities of the model, interpreting the models’ behavior as well as utilizing efficiently the available expert knowledge.
I reflect on this through the experience of developing a model for classification of tokamak plasma confinement states. Going forward I evaluate alternative formulations for machine learning, focusing specifically on developments in deep metric learning and learning disentangled representations as a way to address the shortcomings of supervised learning.

Seminar | The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you would like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it. so as to receive the MS Teams meeting link.