News

Ning’s first paper in the group was published in the Journal of Ionic Liquids

Ning Wang’s first publication from our group was just published in the Journal of Ionic Liquids. In collaboration with Yong Zhang, Ning developed a force field for the two isomers of the FAP anion and then performed simulations of the ionic liquid [C6C1im][FAP]. She looked at the effect the relative concentration of the two [FAP] isomers has on properties (not much) and calculated several other physical properties. Nice work, Ning!

ACS Green Chemistry and Engineering Conference

Several participants in our NSF ERC planning grant for Project EARTH shared lunch during the ACS GC&E meeting.

Ning Wang, Ryan Smith, and Ed Maginn traveled to Reston, VA in June to present at the ACS Green Chemistry and Engineering Conference. We presented in a special symposium dedicated to various aspects of refrigeration and cooling technologies. Many members of our team planning for an NSF ERC project gathered to work on the proposal. The photo above shows some of us at lunch during a break in the meeting.

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. Col√≥n’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!