Multi-Scale Modeling and Optimization for Electrification-based Decarbonization of the Chemical Industry
Thursday, September 17, 2026;
10:35am
Capone Learning Auditorium (CBEB 001)
Speaker: Dharik Mallapragada from New York University - NYU
The continued expansion of variable renewable electricity (VRE) deployment in the power grid is spurring interest in electrification-based decarbonization of chemical processes, which can take multiple forms including electrification of process heat and electrochemical systems that use electricity as the driving force for chemical reactions. These technology options must be evaluated alongside the operational dynamics of grids, which are simultaneously accommodating growing VRE supply and increasing demands from other end-uses (e.g., AI data centers). Here, we discuss the use of multi-scale modeling and optimization methods to inform the design of electrification technologies and their integration within industrial processes and the grid.
First, we discuss the design of internal electric resistance heated reactors for high-temperature, endothermic chemical reactions such as ethane steam cracking to produce ethylene, a key platform chemical. We show that the added design and operational degrees of freedom of such reactors can increase ethylene yields and reduce reactor size compared to conventional fossil-fuel fired reactors. However, these gains could also be accompanied by accelerated cooking, motivating the development of multi-scale, multi-objective optimization methods to evaluate reactor design and operation.
Second, we address a key barrier to industrial electrification-based decarbonization: accessing sufficient quantities of clean electricity in a cost-competitive manner. We will make the case for a new process design paradigm that departs from the conventional steady-state design basis by accounting for the value of operational flexibility in response to electricity supply dynamics. Through a water electrolysis case study, we will show how co-optimization of design and operation can identify flexible processes that are more economical than steady-state alternatives. However, achieving low carbon intensity via process electrification during the mid-transition, while the grid remains insufficiently decarbonized, may require additional clean energy procurement on behalf of the consumer. We evaluate different procurement strategies and find that their cost and emissions outcomes are sensitive to process flexibility as well as grid context and associated policies. This underscores the importance of integrated industrial-power system modeling to identify viable electrification pathways.
Dharik S. Mallapragada is an Assistant Professor in the Department of Chemical and Biomolecular Engineering, with a joint appointment in the Center for Urban Science and Progress, at New York University's Tandon School of Engineering. He leads the Sustainable Energy Transitions Group, whose research focuses on the design and optimization of technologies for energy and industrial system decarbonization and on developing computational methods, including open-source energy system models, to analyze how technology, resource constraints, and policies shape the energy transition. Prior to NYU, Prof. Mallapragada was a researcher at the MIT Energy Initiative, where he began his academic research career after spending nearly five years in the energy and chemical industry working on a range of sustainability-focused research topics. Prof. Mallapragada holds an M.S. and Ph.D. in Chemical Engineering from Purdue University and a B.Tech. in Chemical Engineering from the Indian Institute of Technology Madras, India.
Hosted by: Angela Dixon, adc12@psu.edu
Seeing the Invisible Order in Biological Materials using a Nonlinear Vibrational Spectroscopy Technique
Wednesday, September 16, 2026;
3:35-4:25 pm
254 Health and Human Development
Speaker: Seong Kim from
Sum Frequency Generation (SFG) vibrational spectroscopy is widely recognized as a premier surface-sensitive characterization tool providing molecular information of chemical species at interfaces of two bulk media (such as molecular species at gas/solid, vapor/liquid, and even liquid/liquid interfaces). While this interfacial sensitivity represents one important application, it reflects only one consequence of the deeper physical principle underlying SFG: the requirement of noncentrosymmetry for nonlinear optical process. Any noncentrosymmetric structure—whether located at a surface, within a crystalline domain, or dispersed throughout a macroscopically centrosymmetric or disordered environment—can generate a coherent SFG response. Based on this principle, SFG becomes a powerful spectroscopic method capable of selectively probing crystalline biopolymers embedded in complex biological materials. Polysaccharides such as cellulose, chitin, and starch, and fibrous proteins such as collagen and silk, all possess intrinsic molecular and supramolecular noncentrosymmetry across multiple length scales. In this talk, I will present how leveraging SFG’s fundamental symmetry-based selectivity enables multiscale structural analysis of hierarchical biopolymer assemblies in natural materials, and how these insights open new pathways for understanding and engineering bio-inspired materials.
Dr. Seong H. Kim is the Department Head and Walter L. Robb Family Endowed Chair in the Robert V. Waltemyer Department of Chemical Engineering at The Pennsylvania State University. A globally recognized expert in surface science and tribology, Dr. Kim’s research spans a wide range of materials including silicate glasses, natural biopolymers, and advanced carbon coatings. His work has significantly advanced the understanding of surface chemistry, mechanochemistry, and the durability of materials under environmental and mechanical stresses. His recent research focuses on characterizing invisible subsurface damage in glass, tribochemical reactions at sliding interfaces, and the structural analysis of natural materials using advanced spectroscopic techniques. Dr. Kim’s interdisciplinary approach continues to influence both fundamental science and industrial applications, particularly in the fields of nuclear waste management, display glass technology, and sustainable materials. Dr. Kim earned his Ph.D. in Chemistry from Northwestern University and completed postdoctoral research at the University of California, Berkeley. Since joining Penn State in 2001, he has held numerous leadership roles and was named a Distinguished Professor in 2021. He has authored over 400 peer-reviewed publications (with h-index of 78), wrote textbook Surface and Interface Analysis: Principles and Applications, and is a Fellow of the Society of Tribologists and Lubrication Engineers.
Hosted by: Lana Fulton, lub18@psu.edu
