Spring Meetings

We’ll be stepping out to a couple of meetings this spring to talk about our recent work!

logo for the 2024 REMADE circular economy tech summit and conferenceBrandon will be speaking at the 2024 REMADE Conference on the Circular Economy, April 10-11, about our polyethylene upcycling project. He’ll discuss his work with acid functionalization, as well as the other project focused on ozone depolymerization. No time and date on that talk yet, but we’ll update as soon as it’s available.

UPDATE: Brandon’s talk will be at 4 pm on April 11.

Logo for the 245th ECS Meeting in San FranciscoChristina will be in San Francisco in May 26-30 for the 245th Meeting of the Electrochemical Society. She’ll talk about her transient simulation of electrostatic channelling in the MDH-CS system, based on the Markov State model by Yan. Christina’s talk is in the symposium on Computational Electrochemistry, which will have a lot of great talks on molecular dynamics, DFT, and machine learning as well. Christina’s talk is at 3:40 PM PDT on May 30.

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Yan Xie’s Defense

Yan introducing her computational approach to studying electrostatic channeling in enzyme cascades

Congrats to Yan Xie who last week defended her dissertation, titled “Computational Study of Substrate Channeling Mechanisms in Enzymatic Cascade Reactions“. Yan finished her Ph.D. in Materials Science, and has grown our group expertise in molecular dynamics techniques, including metadynamics, infrequent metadynamics, and markov state analysis. Below are her two papers as lead author, with one more to come. Congratulations Yan! 🎉

  1. Y. Xie, S. D. Minteer, S. Banta and S. C. Barton, “Markov State Study of Electrostatic Channeling within the Tricarboxylic Acid Cycle Supercomplex”, ACS Nanosci. Au, 2, 414–421 (2022). doi:10/gqkvtq
  2. Y. Xie and S. Calabrese Barton, “Infrequent metadynamics study of rare-event electrostatic channeling”, Phys. Chem. Chem. Phys., 23, 13381 (2021). doi:10/gkgmtf

Yan with her committee, Dr. Hui-Chia Yu, Dr. David Hickey, Dr. Scott Calabrese Barton, Dr. Alex Dickson

Continue reading

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Infrequent metadynamics study of rare-event electrostatic channeling

We are glad to share that Yan’s first paper has been published online. In this work, we employed infrequent metadynamics (InMetaD) to study the slow hopping process of the intermediate glucose-6-phosphate (G6P) on a poly-arginine peptide. We estimated the hopping rates and hopping activation energy with (InMetaD) and quantified the desorption energy of G6P with umbrella sampling. By comparing the transfer efficiency with the previously studied poly-lysine bridge, our results indicate that arginine could be more efficient than lysine in electrostatically transferring G6P.
Ref: Xie, Y.; Calabrese Barton, S., “Infrequent Metadynamics Study of Rare-Event Electrostatic Channeling”, Phys. Chem. Chem. Phys.  23, 13381 (2021). doi:10/gkgmtf
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Kanchan Chavan’s Defense


Congratulations to Kanchan Chavan who defended her dissertation titled “Multi Scale Simulations for Efficient Multi-Step Reaction Cascades” today. Kanchan is finishing her Ph.D. in Chemical Engineering, and has build deep capabilities in our group for multiscale simulations of electrocatalytic materials, using the finite element method, molecular dynamics, DFT and microkinetics. Below are her two papers as lead author, with another in preparation. Congrats Kanchan!

  • K. S. Chavan and S. C. Barton, “Confinement and Diffusion of Small Molecules in a Molecular-Scale Tunnel”, J. Electrochem. Soc., 167, 023505 (2020). doi:10.1149/1945-7111/ab6dd2
  • K. S. Chavan and S. Calabrese Barton, “Simulation of Intermediate Channeling by Nanoscale Confinement”, J. Phys. Chem. C, 122, 14474–14480 (2018). doi:10.1021/acs.jpcc.8b01922

Kanchan zooming with her committee, clockwise from top left, Dr. Tim Hogan, Dr. Calabrese Barton, Dr. David Hickey, and Dr. Alexei Bazavov.

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Welcome to Kat Hummer

Welcome to Kat Hummer, who has joined our group as an undergraduate Professorial Assistant. Kat is an undergraduate student studying chemical engineering and Spanish, and is a member of the Honors College at MSU, which offers the professorial assistant program. She also participates in the Women in Engineering program and the Environmental Engineering Student Society.

Kat will begin by working with some of our computational tools that we build to analyze experimental data. Welcome aboard, Kat!

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Welcome to Mindy Lee

We’re happy to welcome Mindy Lee to the group. Mindy is pursuing her MS in Chemical Engineering and will be doing a research on an electrochemical hydrogenation of biomass. She started her BS-MS dual degree program in January 2020 and finished her BS in Chemical Engineering last May. Welcome aboard, Mindy!

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Welcome to Christina Wark

UPDATE (10/15/20): Christina is now a permanent member of the group! Hooray!

Christina Wark has joined the group this summer on an Early Start Fellowship. A Michigan native from the Detroit area, Christina completed dual bachelor’s degrees in chemical engineering and mechanical engineering at Kettering University in Flint, MI. Christina will start her formal Ph.D. program in Chemical Engineering at MSU this Fall. This summer, she’ll work on modeling of SECM systems using the finite element method in python. She says, “I like to enjoy all seasons of the natural beauty that Michigan has which supports my passion for sustainability and ‘being green’.” Welcome to the MSU family, Christina!

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Molecular Dynamics Inside a Nanotube

Here’s a new paper by Kanchan detailing the trajectories that small molecules can take inside a nanotube. This can be considered the MD version of Kanchan’s previous work, which was a continuum model.  We show how the residence time of a molecule (or how long it stays inside the nanotube) depends on nanotube geometry for two different molecule types. We also show that you can increase the residence time by modification of the NT termini- by applying static charge at the end of the tube. Surprisingly, this applied charge affects neutral molecules like ethanol more than charged oxalate.

Reference: K. S. Chavan and S. Calabrese Barton, “Confinement and Diffusion of Small Molecules in a Molecular-Scale Tunnel”, J. Electrochem. Soc., 167, 023505 (2020). doi:10.1149/1945-7111/ab6dd2

Cool video after the jump.. Continue reading

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Bon Voyage Muhammad!

Spartans Will

Spartans Will

We bid farewell to Muhammad Gul, who visited with us for six months to conduct electrochemical characterization experiments on his oxide nanoparticles. A graduate student working with Khalida Akhtar at the National Center of Excellence in Physical Chemistry, Peshawar Pakistan, Muhammad has expertise in hydrothermal synthesis of oxide nanoparticles suitable for capacitor and battery applications. You can check out some of his synthesis work here:

M. Gul and K. Akhtar, “Effect of various technological parameters on particle morphology and uniformity of α-Ni(OH) 2 synthesized via surfactant-free hydrothermal route”, J. Dispers. Sci. Technol. (2019). doi:10.1080/01932691.2019.1703733.

We enjoyed Muhammad’s visit and look forward to working with him again!

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Markov-State Transition Path Analysis of Electrostatic Channeling

Congrats to Yuanchao on his new paper in J. Phys. Chem.  This was a great collaboration our friends in Shelley Minteer’s group at U. Utah and Alex Dickson of MSU’s Biochemistry and Molecular Biology Dept. Alex helped us analyze pathways for intermediate transport over enzyme surfaces.  We were able to use this analysis to accurately predict transport efficiency over heterogeneous enzymatic cascades.

Ref: Y. Liu, D. P. Hickey, S. D. Minteer, A. Dickson and S. Calabrese Barton, “Markov-State Transition Path Analysis of Electrostatic Channeling”, J. Phys. Chem. C, 123, 15284–15292 (2019). doi:10.1021/acs.jpcc.9b02844

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