Bio: Curtis P. Berlinguette is a Professor of Chemistry and Chemical & Biological Engineering at the University of British Columbia. He is also a CIFAR Program Co-Director and a Principal Investigator at the Stewart Blusson Quantum Matter Institute (SBQMI), and the CEO of Miru Smart Technologies.

Prof. Berlinguette leads a large, interdisciplinary team seeking ways to discover and scale disruptive clean energy materials. His academic group has advanced a range of clean energy applications including CO₂ utilization, next-generation solar cells, and self-driving labs. Prof. Berlinguette also likes to work on high-risk, high-impact clean energy projects like cold fusion. He has authored more than 100 scientific articles and 20 patent applications, and has participated in over 190 invited lectures at leading universities and international conferences. Prof. Berlinguette has been recognized with several awards, including an Alfred P. Sloan Research Fellowship and an NSERC E.W.R. Steacie Memorial Fellowship.

Abstract: The electrochemical conversion of CO₂ by the CO₂ reduction reaction (CO₂RR) is a promising strategy that enables renewable energy to be stored in carbon chemicals and fuels using atmospheric or emitted CO₂. Pilot-scale electrolyzers utilizing gaseous CO₂ feedstocks can mediate high rates of CO₂RR, however, this approach relies on several complex and energy-intensive steps required to produce purified, high-pressure CO₂ from carbon capture. This presentation will focus on the direct conversion of aqueous carbon capture solutions (i.e., those rich in bicarbonate anions) into useful chemicals (i.e., CO) over extended periods of time. I will show how to design an electrolyzer that converts liquid bicarbonate feedstocks into carbon products at comparable rates and greater efficiencies than reactors relying on pressurized CO₂. Our work demonstrates bicarbonate electrolysis as a practical strategy for storing renewable energy in carbon chemicals while bypassing CO₂ separation and pressurization processes in upstream CO₂ capture.

Abstract:

Materials are chemicals that we use every day for tools, tasks, and technology. For most of history, making a material required trial-and-error, synthesizing and testing, a costly endeavor in time and money. With modern computing, not only can the trial-and-error be hastened, but sometimes avoided altogether. The application of a material depends on its properties, which arise from its structure, thus by exploring chemical structure we can predict properties and design materials to suit. One tool to accomplish this is the genetic algorithm (GA), which can build and test chemical structures for a desired property, and then produce new chemical structures through reproduction. Genetic algorithms have been applied to chemistry for 30 years in solving X-ray diffraction patterns, protein folding, and predicting surface structures. Here a GA is applied to solve the structure of Li-Al layered double hydroxide (LDH), given an experimental X-ray diffraction pattern and debate in the literature. The resulting GA can build a wide variety of LDH structures by stacking layers of crystal and molecule together, eventually providing a set of structures that can be used for further quantum mechanical calculations. The GA was then generalized to a wider variety of layered structures, resulting in the development of the Genetic Algorithm for Layered Structures (GALS). GALS is able to generate LDH structures with multiple elements and molecules, structures with different coordinating groups, molecular crystals, and perovskites. Initial results are promising, with testing under a small number of generations showing significant improvements in fitness, and room for generalization down the road.

Abstract: Process analytical technology (PAT) plays an essential role in understanding and optimization chemical manufacturing routes by furnishing data-dense reaction profiles. However, each PAT tool presents certain limitations with respect to chemical component resolution, reaction compatibility or useful operational domain. High-pressure liquid chromatography (HPLC) represents one of the most versatile analytical tools available for providing detailed reaction progress analysis. Yet this technology introduces a new set of challenges relating to sample acquisition and preparation, especially when trying to utilize HPLC as a real time analytical technology.

Our lab has developed a comprehensive set of automated tools, which allow nearly any chemical process to be visualized in real time by HPLC. This includes reactions performed under inert atmosphere, systems with heterogenous reagents, and complex competition reactions with many components. The combination of excellent resolving power of UHPLC, coupled to the high dynamic range of standard UV/Vis and MSD detectors has allowed this tool to be broadly deployed. This has allowed complex reactions to be visualized in exceptional details with unprecedented ease. This presentation will discuss several case studies to demonstrate the flexibility and fidelity of this new online HPLC technology. Examples will include studying reaction mechanisms, measuring crystallization processes and deployment as an in-process control for reaction automation.

Abstract: Advances in machine learning (ML) are making a large impact in many disciplines, including materials and computational chemistry. A particularly exciting application of ML is the prediction of quantum mechanical (QM) properties (e.g., formation energy, bandgap, etc.) using only the structure as input. Assuming sufficient accuracies in the ML models, these methods enable screening of a considerably large chemical space at orders of magnitude lower computational cost than available QM methods. Despite the promise of ML in chemistry, several key challenges remain in both applying and interpreting the results of ML algorithms. Here, we will discuss our efforts in addressing these issues, including our recent work on opening the black box of ML methods by identifying the domain of applicability, i.e., where a given model is reliable.

Bio: Chris Sutton is an Assistant Professor in the Department of Chemistry & Biochemistry at the University of South Carolina. Chris received his PhD at the Georgia Institute of Technology under the direction of Professor Jean-Luc Bredas, and then moved to Duke University for postdoctoral research with Professor Weitao Yang. Chris received the Alexander von Humboldt postdoctoral fellowship to work in the Theory Department at the Fritz Haber Institute in Berlin, Germany where Matthias Scheffler was the Director. Chris’ current research is focused on computational materials discovery through a combination of   electronic structure calculations, machine learning, and stochastic sampling techniques to speed up the traditional computational design of materials.

Michael Chabinyc

Materials Department

University of California Santa Barbara

Abstract: Polymers are essential for wearable electronic systems as active and passive materials.  We will discuss the role of molecular structure on the behavior of semiconducting polymers and dielectric elastomers. In both cases, the molecular architecture of polymers controls their ultimate functional behavior. First, we will discuss how relatively small changes in the design of the sidechains of semiconducting polymers can be used to modify donor-acceptor interactions with molecular dopants. These subtle changes control whether charge transfer is complete leading to an electrically conductive state, or partial leading to a poorly conducting charge-transfer state.  Second, we will discuss how polymers with a bottlebrush architecture can be used to form super-soft elastomers useful for pressure sensors. The low mechanical modulus of bottlebrush elastomers, which is comparable to that of hydrogels, allows for the simple formation of capacitive pressure sensors with sensitivity comparable to human touch. Recent results on 3D printing of super-soft materials will also be described.

Biography: Professor Michael Chabinyc is Chair of the Materials Department at the University of California Santa Barbara. He received his Ph.D. in chemistry from Stanford University and was an NIH postdoctoral fellow at Harvard University. He was a Member of Research Staff at (Xerox) PARC prior to joining UCSB in 2008. His research group studies fundamental properties of organic semiconducting materials and thin film inorganic semiconductors with a focus on materials useful for energy conversion. He has authored more than 200 papers across a range of topics and is inventor on more than 40 patents in the area of thin film electronics.  He is a fellow of the Materials Research Society (MRS), the American Physical Society (APS), the National Academy of Inventors (NAI), and the American Association for the Advancement of Science (AAAS).

Abstract:

Imparting supramolecular interactions on transition metal systems such as Iridium complexes (with various N^C ligands), can have a profound impact on their luminescence properties. These types of complexes are under intensive investigation due to their excellent performance when used as emitters in phosphorescent organic light emitting diodes (PhOLEDs).¹ The ideal interactions for holding supramolecular systems together are hydrogen bonds, as they combine relatively strong intermolecular attractions with excellent reversibility. In using DNA base-pair-like interactions in super strong hydrogen bonding arrays to drive assembly,² we can influence chromaticity efficiently.^3,4 Beyond molecular systems, we can also apply these principles in extended solid-state systems whose porosities are such that small molecule uptake can influence the inherent physical (and photophysical) properties of the host materials.⁵ In this lecture, a broad view of our research program will be presented, spanning molecular systems to solid-state materials, and how we can make use of inherent luminescence properties for chromaticity modulation, small molecule sensing, and diagnostics.^6,7

References:

1. A.F. Henwood, E. Zysman-Colman, Chem. Commun. 2017, 53, 807.
2. B.A. Blight, C.A. Hunter, D.A. Leigh, H. McNab, P.I.T. Thomson, Nature Chemistry, 2011, 3, 246.
3. B. Balónová, D.  Rota Martir, E.R. Clark, H.J. Shepherd, E. Zysman-Colman, B.A. Blight, Inorganic Chemistry, 2018, 57, 8581.
4. B. Balónová, H.J.  Shepherd, C.J. Serpell, B.A. Blight, Supramolecular Chemistry, 2019, DOI: 10.1080/10610278.2019.1649674
5. R.J. Marshall, Y. Kalinovskyy; S.L. Griffin, C. Wilson, B.A. Blight, R.S. Forgan, J. Am. Chem. Soc., 2017, 139, 6253.
6. S.J. Thomas, B. Balónová, J. Cinatl M.N. Wass, C.J. Serpell, B.A. Blight, M. Michaelis, ChemMedChem, 2020, 15(4), 349.
7. C.S. Jennings, J.S. Rossman, B.A. Hourihan, R.J. Marshall, R.S. Forgan, B.A. Blight, Soft Matter, 2021, In Press. DOI: 10.1039/D0SM02188A

Joel Rosenthal

Department of Chemistry and Biochemistry,

University of Delaware, Newark, DE, 19716

Abstract: Development of new electrosynthetic tools and methods has attracted much interest

in recent years as a means to prepare chemicals and materials that are either

inaccessible or whose preparation is inefficient using traditional thermal chemistries. In

addition to opening up routes to new compounds and materials, implementation of

electrosynthetic strategies can enable reduced waste streams and more streamlined

synthetic routes, while circumventing the use of expensive, acutely toxic, and highly

reactive reagents. Driving synthetic chemistry with electric current as opposed to heat

also represents a direct way to power chemical processes using renewable energy (such

as electricity from wind or sunlight), and therefore provides an opportunity for more

sustainable chemical syntheses and renewable energy storage.

Our lab has developed efficient electrosynthetic routes to prepare commodity

chemicals and fuels, fine chemicals, and new inorganic materials. In this presentation, we

will provide an overview of our efforts in each of these areas, which include 1) controlling

the electrochemical reduction of carbon dioxide to switch between the formation of either

formic acid or carbon monoxide depending on the electrolysis conditions; 2) the

electrosynthesis of α,β-ynones en route to polyphenols that show anti-cancer and anti-

HIV activity; and 3) the electrochemical synthesis of new classes of metal-organic

frameworks and other porous materials that are based upon non-traditional metal ions

and organic linkers. Throughout the presentation, we will show how the ability to drive

challenging transformations that require the activation of strong bonds or access to highly

reactive chemical intermediates is greatly facilitated through an electrochemical

approach. We will also demonstrate how controlling the chemical dynamics and

environments at working electrode interfaces can be leveraged to promote interesting

energy conversion processes, solar fuel generation, and porous material construction.

Implications for the future development of efficient electrosynthetic strategies and

platforms will also be discussed.

Yu Seung Kim (yskim@lanl.gov)

Los Alamos National Laboratory

Abstract: A proper design of polymer electrolytes may result in significant performance and durability improvement in electrochemical devices. In this talk, I show some examples of how polymer electrolytes can bring remarkable performance improvement in low-temperature fuel cells, high-temperature fuel cells, alkaline anion-exchange membrane fuel cells, and alkaline water electrolyzers. Critical factors such as ionomer adsorption on the catalyst surface, the concentration of ionic functional groups, and polymer relaxation will be discussed to give insights to design high-performing electrochemical devices. 

Bio: Yu Seung Kim is a technical staff scientist at Los Alamos National Laboratory, USA. He received his B.S. degree from Korea University (1994) and his Ph.D. degree from Korea Advanced Institute of Science and Technology (1999) in the field of Chemical Engineering. He spent three years as a post-doctoral fellow at the Chemistry Department of Virginia Tech before joining the fuel cell group at Los Alamos (2003). He received the Outstanding Technical Contribution and Achievements Award from US DOE Hydrogen and Fuel Cell Program (2016). His current research interest is materials for fuel cells and electrolyzers. 

This project was motivated by an in situ heating experiment in the transmission electron

microscope (TEM) in which gold (Au) nanoparticles were observed to dissolve tin dioxide (SnO2)

nanowires (NWs) under vacuum. The explanation for this observation was that the hightemperature

and low-pressure environment of the TEM caused the reverse reaction of the wellknown

vapor-liquid-solid (VLS) method commonly used to grow NWs. In the VLS process, a

metal catalyst absorbs reactant vapor until it becomes supersaturated. The precipitation of the NW

occurs at the liquid-solid interface, which ceases when there is no longer reactant vapor, and the

diameter of the NW is determined by the diameter of the original catalyst. The reverse process, the

solid-liquid-vapor (SLV) method occurs when atoms in a solid NW diffuse into the metal catalyst.

Eventually, the metal catalyst becomes supersaturated and the vapor escapes at the liquid-vapor

interface. In this dissertation we demonstrate the combination of the SLV and the VLS mechanisms

to create embedded heterogeneous interfaces in a variety of metal oxides. Metal catalysts are first

used to etch metal oxide surfaces producing hollow channels that we term “negative nanowires”,

and after etching the metal catalyst is reused to grow a NW of a different material from within the

channel to form a crystalline interface. Understanding the chemical structure at these interfaces is

both crucial and fascinating because diverse materials may interact in a variety of ways, including

atomic mixing of the two structures and/or the formation of an abrupt crystalline interface or gap.

We present our approach, therefore, towards gaining a comprehensive understanding of the

structure-function relationship of these materials, focusing on particular on the interfacial region,

to allow the design of new nanomaterials with tailored functionality.

Abstract:  Conventionally physical chemistry is a field that mainly investigates physicochemical phenomena at atomic and molecular levels. Noticing the analogy between molecular (especially macromolecular) dynamics and cellular dynamics, in the past few years my lab has focused on introducing and generalizin

g the techniques and concepts of physical chemistry into cell biology studies. In this talk I will first discuss a long-standing Nobel-Prize winning puzzle on olfaction. Each olfactory sensory neuron stochastically expresses one and only one type of olfactory receptors, but the molecular mechanism remained unanswered for decades. I will show how simple physics taught in introductory physical chemistry textbook explains this seemingly complex problem, and briefly mention our ongoing efforts of investigating chromosome dynamics with a CRISPR-dCas9-based live cell imaging platform. 

In the second part of my talk, I will discuss our efforts on developing an emerging new field of single cell studies of the dynamics of cell phenotypic transition (CPT) processes, in parallel to single molecule studies in  chemistry. Mammalian cells assume different phenotypes that can have drastically different morphology and gene expression patterns, and can change between distinct phenotypes when subject to specific stimulation and microenvironment. Some examples include stem cell differentiation, induced reprogramming (e.g., iPSC) and others. In many aspects a CPT process is analogous to a chemical reaction. Using the epithelial-to-mesenchymal transition as a model system, I will present an integrated experimental-computational platform, and introduce concepts from chemical rate theories such as transition state, transition path, and reactive/nonreactive trajectories to quantitatively study the dynamcis of CPT processes.

Research: https://www.csb.pitt.edu/Faculty/xing/