Materials design and discovery hold a critical place in the 21 century economy, with broad impact that spans the transportation, health, microelectronic, and renewable energy industries.
Creating novel materials with specific combinations of properties that meet specific functional needs, is a multi-disciplinary challenge that involves rational design, synthesis, characterization, validation of underlying theories, and ultimately materials integration and device fabrication. In this regard theory has become an essential partner to experiment as it provides fundamental insights and understanding into the underpinning chemical and materials sciences that determine material properties. With the recent emergence of powerful computing capabilities and application codes, scientists are increasingly using computation to accelerate the design, discovery, and time-to-market of new materials and devices with tailored functionalities and enhanced performance.2-4 The holy grail of computational materials science is to have theory, computation, and materials informatics drive the discovery and commercial application of novel materials.
The University at Buffalo has a very unique combination of stellar faculty in Chemistry, Physics, Electrical Engineering, and Chemical and Biological Engineering working on varied facets of theory, modeling and experimental synthesis, in particular, towards sustainable materials applications. The RENEW focus area on Next Generation Materials for Energy, Environment & Water has been positioned to exploit this strength by engaging these diverse interdisciplinary faculty into a coherent, multi-disciplinary materials research program that will include development of key theory and experiment capabilities, theory validation and prediction, materials synthesis, and device fabrication and measurements.
Also of interest is the design, development and marketing of green products that emphasize extending the product lifespan and closing the product lifecycle loop through reuse, remanufacture, refurbish and recycling are also solicited.
Our objective is to assemble and integrate a collaborative multidisciplinary team to engage in rational materials design, with efforts focused on Multi-scale Theory & Modeling, Directed Synthesis & Device Characterization, and Advanced Structural and Micro-structural Characterization at all length scales. The synergy between these areas is illustrated in Fig. 1 for solar energy conversion materials. It involves multi-physics, multiscale theories, synthesis, characterization, fabrication, and measurements. Our vision is to enable the design, optimization, fabrication and characterization of sustainable materials and devices that are rationally designed to possess specific intrinsic properties. This vision is to implement a cutting-edge program that will transform our ability to design novel functional materials using the principles of rational design and materials informatics.
Affiliated faculty include - M. Dupuis (CBE, CDSE), A. Goyal (CBE, EE, PHYS), P. Zhang (PHYS), E. Zurek (CHEM), J. Hachmann (CBE, CDSE), D. Kofke (CBE), J. Errington (CBE), D. Watson (CHEM), A. Petrou (PHYS), A. Akimov (CHEM), H. Zeng (PHYS), M. Swihart (CBE, CMI), E. Furlani (CBE, EE), V. Mitin (EE), J. Autschbach (CHEM), A. Baev (ILPB), P. Prasad (CHEM, ILPB), O. Wodo (MDI).
Chemical and Biological Engineering; Computational and Data-Enabled Science and Engineering
Professor Michel Dupuis joined the Faculty of the Department of Chemical and Biological Engineering and the Computation and Data-Enabled Science & Engineering Program of the University at Buffalo (UB) in January 2015. Dupuis obtained a Diplome d’Ingenieur from the Ecole Polytechnique, Paris, in 1972 and a PhD in Theoretical Chemistry in 1976 from the Department of Chemistry at UB under the supervision of Professor H. F. King. He worked at the Lawrence Berkeley National Laboratory, at IBM, and more recently at the Pacific Northwest National Laboratory as a Laboratory Fellow. He is a Fellow of the APS, a Fellow of the AAAS, and a Member of the prestigious International Academy of Quantum Molecular Science IAQMS for his contributions to the development of Quantum Molecular Sciences. Over the years he has been involved in the development of widely-used quantum chemical methods and codes (HONDO, GAMESS, and NWChem) for electronic structure studies of molecules and materials. He is well known for their applications to ion and charge transport in complex molecular and solid state environments in new energy technologies of sun-to-fuels and fuels-to-electricity conversion. His research at UB is in the area of computation-enabled chemical and materials science and engineering, including solar energy conversion to electricity and to fuels. Michel Dupuis has authored and co-authored over 210 scientific papers with an H-index of ~ 52 and over ~ 21000 citations. He has also given over ~ 160 invited lectures at national and international meetings.
From a research perspective, the goal of a greener economy to achieve economic sustainability – which in turn needs to the goals of social sustainability and environmental sustainability – calls for simultaneous focus on “greening” of the three key sides of any modern economic system – viz., its supply, demand, and governance sides. So, the overall scope of the proposed research program on advancing a greener economy can be conceptualized as in Figure 1. It recognizes that the paths to our economic sustainability goal will not emerge from the “hard technology” approaches from natural/applied sciences alone, but also through the “soft technology” approaches from social sciences. It will be the synergistic combination of both approaches that will drive the market outcomes with respect to our consumption, production and governance practices to be more aligned with a greener economy. For instance, designing and developing a “green” product that can be viable in the marketplace will need a comprehensive approach that integrates both the natural/applied sciences of functional design and energy technologies with the social sciences of consumers’ attitudes and behaviors with respect to their product preference, willingness to pay, usage and disposal, and how such behaviors can be “nudged” through formal and informal regulations like environmental laws and urban planning codes. So, from both conceptual and practical perspectives, a critical imperative for the proposed research program will be to have a strong interdisciplinary collaborative approach between natural/applied scientists and social scientists, who have traditionally specialized in only one of the three sides – supply, demand, or governance – of our economic system.
The design, development and marketing of green products that emphasize extending the product lifespan and closing the product lifecycle loop through promoting recovery activities such as reuse, remanufacture, refurbish and recycling. This research focal area is aligned with the recent global initiative by major developed economies to work towards creating a “circular economy (that) is a competitive resource-efficient industrial economy, in which more products are made out of secondary raw materials, waste is considered a valuable resource, and innovative business models retain physical goods longer and more efficiently in productive use [European Commission, 2015].” A key intellectual merit of our research initiatives in this area will be a strong inter-disciplinary approach that integrates relevant important insights from the disciplinary domains of consumer behavior and business strategy (School of Management) and of market governance through formal/informal regulations (Law School) with those from the traditional lead disciplinary domain of industrial/mechanical engineering (SEAS).
Affiliated faculty related to design, development and marketing of green products: S. Behdad (ME, ISE), E. Meidinger (Law), D. Talukdar (SOM), A. Anas (ECO), K. Friedman (UBRI, SA&P), A. Lakshmanan (SOM) and K. Lewis (ME).
Sub-Area Lead: Debu Talukdar