News

Two new PhD graduates!

The two latest PhD graduates of the group officially received their degrees. Congratulations to Dr. Haimeng Wang and Dr. Derrick Poe!

Haimeng Wang, Ed Maginn, and Derrick Poe at Notre Dame Commencement, May 14, 2022

Dinis has his first group paper published in Chem. Comm.

Dinis Abranches published his first paper in our group in Chemical Communications. The paper shows how sigma profiles can be used as a powerful and general molecular descriptor in deep learning. The sigma profiles of 1432 compounds are used to train convolutional neural networks that accurately correlate and predict a wide range of physicochemical properties. The architectures developed are then exploited to include temperature as an additional feature. The work is a joint effort between our group and Prof. Colón’s. Congratulations Dinis!

Derrick defends his PhD thesis!

Derrick Poe successfully defended his PhD thesis entitled “Modeling Deep Eutectic Solvents: Linking Macroscopic Behavior and Molecular Level Features”. He will be leaving soon to take a postdoc position at Argonne National Lab. Congratulations, Derrick!

Opening the traditional bottle of bubbly proved to be difficult.

Haimeng Wang defends PhD thesis

Haimeng Wang successfully defended his PhD thesis “Molecular Dynamics Simulations of Molten Salts: Force Field Evaluation and Development” today. He was the first person in the group to work on molten salts, and was a key element of the modeling and simulation team of our EFRC “Molten Salts in Extreme Environments (MSEE)”. Haimeng is moving on to take a postdoc position at Argonne National Lab. Congratulations, Haimeng!

Five new PhD students join the group!

We are excited to welcome five new PhD students to the group. They are: Barnabas Agbodekhe (BS University of Benin; MS Imperial College, London); Montana Carlozo (BS Rowan University); Yinke Jiang (BS. Dalian Univ. Tech); Daniel Kim (BSE, Calvin University); and Cole Strickling (BS Oklahoma State). Welcome!

Garrett defends thesis

Congratulations to Garrett Tow, who successfully defended his thesis and graduated with his PhD this May. Garrett plans to take a computational research position with the Army Research Lab this summer. Well done!

MoSDeF_Cassandra Released

Ryan DeFever, as part of the NSF-funded MoSDeF team, has developed a complete Python interface to Cassandra that enables rapid setup of Cassandra simulations. The tools help build the systems, assign atom types and force field parameters, and launch the job. The result is more reproducible results that are well documented and reliable. You can check out the tools at https://github.com/MaginnGroup/mosdef_cassandra

A paper describing the tools was published in the Journal of Computational Chemistry https://onlinelibrary.wiley.com/doi/10.1002/jcc.26544

Dr. Ryan DeFever, PhD Chemical Engineering, Clemson University

Derrick Poe co-authors new paper from BEES effort

Working with the BEES team at Case Western, Derrick Poe co-authored a recent paper entitled “A Nitroxide Containing Organic Molecule in a Deep Eutectic Solvent for Flow Battery Applications” (Journal of the Electrochemical Society, 2021, 168, 020527,  https://doi.org/10.1149/1945-7111/abe28a). In this work, experimental and computational studies were carried out to investigate the nitroxide radical redox organic molecule, 2-phenyl-4,4,5,5-tetrame-thylimidazoline-1-oxyl-3-oxide (PTIO) in a deep eutectic solvent consisting of 1 1:4 molar mixture of choline chloride and ethylene glycol. Molecular modeling was performed to investigate the relative stability of PTIO as compared to the previously studied 4-hydroxy-TEMPO (4HT). It was found that the oxoammonium cation 4HT+ exhibits a noticeably larger nucleophilic reactive cloud as compared to PTIO+, indicating a higher reactivity.