Month: November 2019

Nicholas Gregorich from the Department of Chemical and Biomolecular Engineering won first place at Clemson University’s Three Minute Thesis (3MT) competition on November 8, 2019.

Nicholas won the PhD candidate category for his presentation, “Green Filtration for Cleaner Water.” He is advised by Dr. Eric Davis. Nick will go on to represent Clemson at the March 2020 Conference of Southern Graduate Schools (CSGS) 3MT competition in Birmingham, Alabama.

3MT is a research communication competition that challenges research higher degree students to present a compelling oration on their thesis and its significance in just three minutes in language appropriate to a non-specialist audience. Graduate students from all colleges at Clemson competed in preliminary rounds before all coming together for the finalist competition.

The Department of Chemical and Biomolecular Engineering welcomes Dr. Heather Kulik, an Associate Professor in the Department of Chemical Engineering at Massachusetts Institute of Technology. Dr. Kulik’s seminar titled, “Accelerating the computational discovery of catalyst design rules and exceptions with machine learning”  will be held in 100 Earle Hall on Thursday, November 21st from 2:00 to 3:00 pm.

Over the past decade, first-principles computation has emerged as a powerful complement to experiment in the discovery of new catalysts and materials. In many cases, computation has excelled most in distilling rules for catalyst structure-property relationships in well defined spaces such as bulk metals into descriptors or linear free energy relationships. More development is needed of computational tools for them to show the same promise in emerging catalytic materials such as single-site metal-organic framework catalysts or single atom catalysts that have increased promise of atom economy and selectivity. In this talk, I will outline our efforts to accelerate first-principles (i.e., with density functional theory, or DFT) screening of open-shell transition metal catalysts with a focus on challenging reactions (e.g., selective partial hydrocarbon oxidation). We have developed tools that not only automate simulation but can be autonomously driven by decision engines that predict which simulations are most promising to be carried out. We also develop neural network machine learning models to accelerate prediction of catalyst reaction energetics and properties at a fraction of the cost of DFT. Paired with new estimates of when such models are reliable, I will show how we rapidly evaluate properties of 10k-100k catalysts in a fraction of the time that conventional first-principles simulation would require. We use such tools to accelerate the identification of design rules and exceptions to expectations when applied to the wider space of emerging single-atom and single-site catalysts.

CLEMSON — Clemson University Ph.D. student Allison Domhoff has received a $25,000 Hitachi High Technologies Electron Microscopy Fellowship to support research aimed at making energy grid-scale batteries more efficient and cost-effective.

Domhoff, a chemical and biomolecular engineering student, is working to develop nanocomposite materials for batteries that support energy generation at large wind and solar farms. The technology could reduce the cost of renewable energies, thus making them more prevalent in utility portfolios.

“These are like extremely large car batteries, 15 or 20 feet tall. They would store energy produced by wind and solar farms so during the night or when winds aren’t blowing, you could still harvest energy,” said Eric Davis, Domhoff’s faculty adviser and an assistant professor of chemical and biomolecular engineering.

Electron microscopy allows Domhoff to research nanometer-sized particles in the battery’s membrane so she can manipulate its surface chemistries to improve battery life and performance.

Domhoff has presented nationally at meetings of the American Chemistry Society (ACS) and the American Institute of Chemical Engineers (AIChE). She received a prestigious Graduate Research Fellowship from the National Science Foundation and is one of 10 finalists for the national AIChE Excellence in Graduate Polymer Research Award, which will be announced in November.

Domhoff, who expects to graduate in May, hopes to continue her research in the private sector. She earned her undergraduate degree at Duquesne University in Pittsburgh before attending Clemson for Ph.D. studies.

“Clemson has all of the big-school funding and resources, but it’s a relatively small department so you get the one-on-one mentoring and collaboration,” she said.

Hitachi High Technologies America Inc. established the fellowship in 2014. Domhoff is the sixth recipient.

Hitachi High Technologies helped establish the university’s Electron Microscope Facility in the mid-1990s. It has steadily grown with Hitachi’s support and is housed at the Advanced Materials Research Laboratory (AMRL) in Anderson County about 15 minutes from Clemson’s main campus.

“Ms. Domhoff is clearly performing groundbreaking research and it appears likely that her work will be highly impactful. We at Hitachi are very happy that the electron microscopes at AMRL have been able to play an integral role in enabling Allison’s research,” said Phil Bryson, vice president and general manager of the Nanotechnology Systems Division at Hitachi High Technologies.

In the past year, the Electron Microscopy Facility at Clemson as added some of Hitachi’s most advanced microscopes.

“Our longstanding relationship with Hitachi has provided Clemson faculty and students with one of the nation’s premiere microscopy labs in which to learn and conduct research,” said Tanju Karanfil, Clemson vice president for research.

The facility is also used by the private sector for product development in the state’s automotive, aerospace, medical, electronics, textile and energy industries, among others.

“Our partnership with Hitachi has created a truly unique facility in the Southeast, which has greatly benefitted not only research and education at Clemson, but also product development and innovation in the private sector that will fuel the South Carolina economy,” said Electron Microscope Facility director Laxmikant Saraf. “I greatly appreciate Hitachi’s support.”

Douglas Hirt, associate dean for research and graduate studies in the College of Engineering, Computing and Applied Sciences, thanked Hitachi High Technologies America Inc. for supporting the college’s students.

“These fellowships help enable our students to conduct cutting-edge research with the help of some of the best electron microscopes in the world,” Hirt said. “I congratulate Allison on winning this year’s fellowship. It is a well-deserved honor and a reflection of the quality of work she is doing under the guidance of Dr. Eric Davis.”

The Department of Chemical and Biomolecular Engineering welcomes Dr. Sumit Sharma, an Assistant Professor in the Department of Chemical and Biomolecular Engineering at Ohio University. Dr. Sharma’s seminar titled, “Molecular Simulations of Adsorption and Self-Assembly of Surfactants on Metal Surfaces”  will be held in 100 Earle Hall on November 7th from 2:00 to 3:00 pm.

Adsorption of surfactants is a facile way of adjusting interfacial properties of metals, which has applications in electrochemistry, corrosion inhibition, heterogeneous catalysis and synthesis of anisotropic metal nanoparticles. The traditional viewpoint is that the adsorption of surfactant molecules on metals is driven by a strong affinity of the polar head group of surfactants for metals, and that surfactant molecules adsorb in a planar self-assembled monolayer (SAM). By employing atomistic and coarse-grained molecular simulations as well as statistical mechanics theory, we show that the traditional viewpoint is imprecise on many fronts. We demonstrate that the hydrophobic interactions between alkyl tails of surfactants play an active role in the adsorption process. Surfactants adsorb in various morphologies (planar SAM, cylinders and spheres) depending on their molecular geometry. Furthermore, adsorption free energy profiles of surfactants are function their aggregation state in the bulk phase – while the molecules infinite dilution strongly adsorb on to metals with no free energy barrier, surfactant micelles experience a long-range free energy barrier from the metal surface. Surfactant molecules strongly adsorb by disintegrating on the metal surface. From the knowledge of free energy profiles of surfactants at air-water and metal-water interface, we design new surfactant molecules that are expected to have better corrosion inhibition properties.

Dr. Sumit Sharma earned PhD in Chemical Engineering from Columbia University and was a post-doctoral research fellow at Princeton University. Prior to joining Ohio University, he worked as a Yield and Integration Engineer at Intel corporation. His research interests are in molecular simulations and statistical mechanics theory of soft matter, including proteins, polymers and surfactants.