Title: More of the old and on with the new
Two experimental indicators from Shell for future energy computational research

Speaker: Mike Golombok (Shell, TU/e-ME)
Time: Nov 21, 2019, 10:00–11:00
Location: Differ, Alexander-zaal

Abstract
Numerical work normally models hypotheses and makes predictions which can be experimentally tested. In this seminar I will present two Shell projects where experimental observations suggest industrial potential and where computational modelling would help focus these observations on practical implementation for issues such as scale-up and process control. These examples are taken from the ‘old’ hydrocarbon and ‘new’ energy transition worlds.

Old world: Mobilising heavy oils
I will discuss the use of near critical water to crack and reduce viscosity of both ‘old’ bituminous oils and ‘young’ not yet ‘cooked’ oils. I will describe how modelling here will greatly reduce the requirement for unwieldy experimentation.

New world: Metal powders
These represent a new dense energy candidate for addressing problems of intermittency and storage when using renewable energy. Their implementation in existing infrastructure however, requires considerable reverse engineering of properties of a fuel which are completely unknown for the purposes of extended continuous burning.

Mike Golombok comes from Scotland. He has a BSc from University of Glasgow and a PhD from University of Toronto. He joined Shell in 1985. He did 15 years in refining and chemicals, 18 years in exploration and production and is currently in New Energy. Since 2006 he is a part-time professor at TU Eindhoven in mechanical engineering.

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. .

It is our pleasure to invite you to the Applied Computational Science (ACOS) symposium that will take place on 30 October 2019 at the Dutch Institute for Fundamental Energy Research (DIFFER), located at the campus of the Eindhoven University of Technology (TU/e).

Title: Multiscale modeling of nanostructured electrodes and interfaces in Li-ion batteries

Speaker: Dmitry Bedrov (Department of Materials Science and Engineering, University of Utah)
Time: Oct. 10, 2019, 09:30–11:00 (coffee from 09:00)
Location: Differ, Alexander-zaal

Abstract
In this talk I will discuss interdisciplinary efforts on multiscale modeling of electrochemical devices undertaken at the Alliance for Computationally-guided Design of Energy Efficient Electronic Materials (CDE3M). Specifically, I will focus on our recent results in modeling components of Li-ion batteries, including solid electrolyte interphase (SEI), SEI/electrolyte interfaces, and nanostructured Si anodes. The coupling of electrochemical and mechanical processes inside electrodes and at electrode/SEI interfaces is one of the key challenges that has to be addressed in order to provide efficient materials-by-design of novel batteries. Most of the current modeling tools only consider these system at the continuum level. We have focused on the development of multiscale modeling tools that allow to couple the atomic, molecular and nanoscale electrochemical and mechanical processes with continuum level modeling. This talk will discuss i) mechanisms of Li-ion transport through bulk SEI and SEI/electrolyte interfaces, ii) mechanical properties of SEI and its failure mechanism under large deformations, and iii) chemical/mechanical coupling during lithiation of nanostructured Si-based electrodes.

 

191010 ccer seminar dmitry bedrov figure

Bio
Dr. Bedrov received his Ph.D. in Chemical & Fuels Engineering in 1999 and has been working in the area of multiscale modeling of materials for more than 20 years in several interdisciplinary multiscale modeling centers in academia and industry. Currently Dr. Bedrov is an Associate Professor in the Materials Science & Engineering Department at the University of Utah. He is the Associate Director of the Collaborative Research Alliance with the Army Research Laboratory for Multiscale Modeling of Electronic Materials. In this Alliance, Dr. Bedrov is the Lead for the Electrochemical Devices area. He has over 150 publications in peer-reviewed journals that have over 6600 citations. His awards include the prestigious Fellowship for Experienced Researchers from German Humboldt Foundation and recognition by the University of Utah for Extraordinary Research Accomplishments.

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 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..