scb group

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.

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!

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!

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!

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 →

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!

Congratulations to Yuanchao Liu, who on Thursday defended his dissertation titled “Multi-Scale Simulation of Electrostatic Channeling”. Yuanchao is finishing his Ph.D. in Materials Science and Engineering, and has lead our group in building capabilities in molecular modeling of bio reaction systems. He has two papers published with another on the way.

Well done, Yuanchao!

1. Y. Liu, I. Matanovic, D. P. Hickey, S. D. Minteer, P. Atanassov and S. Calabrese Barton, “Cascade Kinetics of an Artificial Metabolon by Molecular Dynamics and Kinetic Monte Carlo”, ACS Catalysis, 8, 7719–7726 (2018). doi:10.1021/acscatal.8b01041
2. Y. Liu, D. P. Hickey, J.-Y. Guo, E. Earl, S. Abdellaoui, R. D. Milton, M. S. Sigman, S. D. Minteer and S. Calabrese Barton, “Substrate Channeling in an Artificial Metabolon: A Molecular Dynamics Blueprint for an Experimental Peptide Bridge”, ACS Catalysis, 7, 2486–2493 (2017). doi:10.1021/acscatal.6b03440

• Kanchan Chavan: F02-1336 Nanoconfinement for Multi-Step Reaction Cascade System
• Yuanchao Liu: L03-2242 Novel Quantification of Cascade Kinetics of Electrostatic Channeling