Frontiers in Chemical Engineering

Session 1: 10am-12:15pm

Zachary Ulissi

Senior Research Scientist Manager, Meta FAIR

Professor of Chemical Engineering, Carnegie Mellon University

"Towards Datasets and AI/ML Models for All of Chemistry and Materials Science"

Machine learning models with the accuracy of ab-initio simulations at greatly accelerated speeds are rapidly making progress across chemistry and materials science. This progress has been driven by open science efforts in datasets and new models released by the FAIR Chemistry team and many others in the community. I will discuss the five open dataset efforts released by our team (Open Catalyst, Open Direct-Air Capture, Open Materials, Open Molecular Crystals, and Open Molecules), and specifically the OMol25 dataset released in May comprising >100M organic structures. I will also discuss the Universal Model for Atoms (UMA) trained on all these datasets and sets new standards in accuracy across a number of community benchmarks. All of the work presented is open science, and immediately available for use.

Yuzhang Li

Associate Professor
Chemical and Biomolecular Engineering, UCLA

"New frontiers for cryo-EM in energy and health"

Cryogenic electron microscopy (cryo-EM) won the 2017 Nobel Prize in Chemistry for its profound impact on the field of structural biology, most notably elucidating the spike protein structure of COVID-19 to accelerate vaccine development. In 2017, this powerful technique was introduced to energy science, leading to new insights into battery operation and failure. Although cryo-EM has made significant contributions to our understanding of battery materials at equilibrium (Science 358, 506, 2017; Science 375, 66, 2022), it has not advanced beyond the decades-old approaches used in biology, making cryo-EM and conventional techniques blind to the dynamics of nanoscale liquid-solid interfaces away from equilibrium. We have invented electrified cryo-EM (eCryo-EM), a breakthrough innovation that rapidly freezes and kinetically traps electrochemical reactions while they occur to enable direct nanoscale imaging of dynamic interfaces. Surprisingly, we discover an ultrathin (<2 nm) inorganic layer that partitions the corrosion film formed on battery electrodes, which revises our previous understanding of ion and electron transport through this interfacial structure. Slower growth kinetics of this ultrathin layer measured by eCryo-EM correlates with improved battery performance. Our findings reconcile many longstanding contradictions from past models of this poorly understood corrosion film and provide new insight for engineering its passivation properties that are critical for next-generation batteries. More broadly beyond the implications for battery research, eCryo-EM introduces a new paradigm for exploring the electrified interfaces that underpin fundamental processes spanning chemistry and biology.

Session 2: 1:30-3:30pm

Guihua Yu

John J. McKetta Centennial Energy Chair Professor
Materials Science and Engineering, and Mechanical Engineering Texas Materials Institute, UT Energy Institute, The University of Texas at Austin

"A Soft Material Paradigm To Address Energy-Water Nexus Challenges"

Energy and water are of fundamental importance for our modern society, and advanced technologies on sustainable energy storage and conversion as well as water resource management are in the focus of intensive research worldwide. We have demonstrated that hydrogels, beyond their traditional bio-related applications, as a powerful material platform can impact many energy- and water-related technologies owing to their attractive and tailorable physiochemical properties. This talk will present an emerging class of polymeric materials we have developed in the past decade: nanostructured multifunctional hydrogels that are hierarchically porous, and structurally tunable in size, shape, composition, hierarchical porosity, and chemical interfaces. These soft gel materials based on versatile gelation chemistries with highly tunable molecular building blocks offer an array of advantageous features such as intrinsic 3D micro-/nano-structured conducting frameworks, exceptional electrochemical activity to store and transport ions, and synthetically tunable polymer-water interactions.

The design rationales for this new class of ‘energy gels' will be highlighted towards achieving appealing functions that enable them to address frontier challenges in sustainable Water-Energy-Food Nexus. Several examples on functional organic gels-enabled advanced energy-water-related applications such as solar water desalination and atmospheric water harvesting, sustainable agriculture, and high-efficiency energy storage and conversion technologies, will be discussed to illustrate ‘structure-derived multifunctionality' of this emerging class of materials.

Andela Šarić

Professor
Institute of Science and Technology Austria

"Shape-shifting soft matter across the tree of life"

Cells are exquisite soft materials that commonly shape-shift to fulfil many of their functions — such as moving, dividing, connecting with partners, or exchanging material. Today I will discuss our recent research on computational modelling of energy-driven cell shape changes across the tree of life, carried out in close collaboration with experiments on living and synthetic cells. I will first focus on cell reshaping during cell division at different points in evolution. Then, I will address cell reshaping driven by chemical exchanges between friends and foes in ecological communities, placing this in the context of eukaryogenesis and the construction of synthetic symbiotic systems. I will show how our modelling can help us understand the emergence of life from its building blocks and guide the design of artificial structures that mimic life at the nanoscale.

Panel discussion with all speakers: 3:30-4:15pm