Three Argonne researchers will discuss their Laboratory-Directed Research and Development (LDRD) sponsored work at the LDRD Seminar Series presentation Tuesday, July 24, 2018, at 12:30 p.m. in the Building 203 Auditorium. All are welcome to attend.
Visit the LDRD website to view upcoming seminars.
Marius Stan
“The Perfect Thermodynamics of Imperfect Materials,” by Senior Scientist Marius Stan (AMD)
Abstract
The goal of the project is to improve the understanding and prediction of thermodynamic stability of “imperfect” (e.g. highly defective, non-stoichiometric, or doped) oxide material phases via an innovative approach to uncertainty evaluation, advanced experiments at APS, and “intelligent” software that involves machine learning algorithms. We use hafnium dioxide, HfO2, as a prototype and predict its thermodynamic properties. We expect this methodology to accelerate the development of the material genome and the design of the next generation computers.
Biography
Marius Stan is a senior scientist and leader of Intelligent Materials Design in the Applied Materials Division. He holds joint appointments with University of Chicago and Northwestern University. Stan and his group use multi-scale computer simulations, machine learning and elements of artificial intelligence to understand and predict properties of complex, multi-component materials. He has pioneered the concept of “multi-scale modeling and simulation” and has contributed to the design of advanced alloys and ceramics for energy, electronics and manufacturing applications. Stan is writing a book on modeling and simulation for Taylor & Francis.
Yupo Lin
“Water-Energy Nexus: Nontraditional Water Desalination,” by ElectroChemical and Bioprocessing Engineer Yupo J. Lin (AMD)
Abstract
Threat of inadequate freshwater supply represents one of the most imminent challenges caused by climate change, population growth and rapid urbanization. Desalination of impaired water, such as brackish, reclaimed and plant (process) water exemplifies a resource-efficient, “fit-to-purpose” water service solution. A major part of Water-Energy Nexus concerns the energy consumption for supplying and treating water. Because of the interdependency between water and energy, method of reprocessing these “nontraditional” water sources to replace fresh water must have very high energy-efficiency to make it sustainable. This presentation will discuss the key requirements of water technologies and approaches to ensure water and energy resilience.
Biography
Yupo Lin is a chemical/electrochemical engineer and has intensive research and development experience of applied electrochemical technologies using innovative material and process. At Argonne, his group has been addressing the technical and economic challenges of chemical and biochemical processing by developing novel membrane separations technologies. The multiple-disciplinary team has conducted several pilot-scale technology demonstrations in the fields, including the oil and gas industrials, chemical and biorefinery and targeted industrial issues of aqueous corrosion, chemical and biochemical/biofuel production and produced water purification.
Badri Narayanan
“Molecular Insights into Mechanics of Nanoparticle Superlattices,” by Assistant Materials Scientist Badri Narayanan (MSD)
Abstract
Advances in colloidal chemistry techniques have enabled self-assembly of ligand-stabilized nanoparticles into highly ordered arrays (termed superlattices) with exotic collective properties that are entirely different from those of bulk phase crystals, isolated nanocrystals and even disordered nanocrystal assemblies. The exceptional thermal, mechanical, electronic and optical properties of these superlattices make them promising for numerous optoelectronics, energy harvesting and sensing applications. However, precise engineering of superlattices to realize their full potential remains challenging due to lack of fundamental understanding of the molecular mechanisms controlling their collective properties. In this LDRD project, we integrate coarse-grained molecular dynamics simulations, advanced sampling, small/wide angle X-ray spectroscopy and electron microscopy to identify the crucial role played by ligands in the response of superlattices to external stimuli. We find that the structural, thermo-mechanical, and high-pressure behavior of superlattices are strongly controlled by (a) coverage density of ligands on nanoparticle surfaces, (b) spatial distribution of capping ligands, and (c) dynamics of interdigitating ligands. These results will be discussed in the context of designing superlattices with prescribed functionality for various energy applications.
Biography
Badri Narayanan is currently an assistant materials scientist in the Material Science Division. He received his Ph.D. in materials science from Colorado School of Mines in 2013. Narayanan worked in the Center of Nanoscale Materials at Argonne as a postdoctoral appointee until 2016 before moving to his current position. His research interests include applying machine learning methods to develop accurate materials models at multiple length scales, develop robust algorithms to design functional materials with improved performance, as well as use multi-scale modeling approaches to investigate mechanical, chemical, electronic and kinetic phenomena in a wide range of materials relevant for energy applications. For his work on developing atomistic models, he received the 2017 Early Career High Impact Science Achievement Award from the National Energy Research Scientific Computing Center at Lawrence Berkeley National Laboratory. He has co-authored 40 journal articles, including those in leading journals, such as Nature, Science, Nature Energy, Nature Communications and Nano Letters.