mercredi 14 juin 2023 à 14h00 – Conférence « Computational Design of Bendable Organics » by Qiang Zhu, University of Nevada Las Vegas
Lieu : Salle UMR, 1er étage B27, IC2MP
Pr. Qiang Zhu is a visiting professor at Poitiers University, June 2023, in the “Applied Quantum Chemistry” group of Dr Gilles Frapper at E4-IC2MP UP- CNRS.
If you want to meet him, Contact: gilles.frapper@univ-poitiers.fr
Computational Design of Bendable Organics
by Qiang Zhu, University of Nevada Las Vegas
Recently, some organic crystals have been found to be surprisingly flexible by undergoing a large extent of elastic or plastic deformation upon mechanical loads. Despite the increasing experimental reports on such mechanically flexible crystals, this phenomenon has never been reproduced in numerical simulation and thus there is no atomistic mechanism to explain its physical origin. Using three recently reported naphthalene diimide derivatives as the examples, we performed the first direct molecular dynamics simulation to model their mechanical behaviors from brittle fracture to elastic/plastic deformation upon mechanical bending. Our simulation reveals that molecular rotational freedom is the key factor to determine the crystal’s mechanical response. Furthermore, we propose to use spherical harmonic transform and first-principles crystal structure prediction to screen and design new mechanically flexible candidates with better functionalities. The combination of different computational techniques is promising to harvest new bendable organics for future technological applications.
Biographical Sketch:
Qiang Zhu is currently an associate professor in computational physics at the University of Nevada Las Vegas (UNLV). He received the Ph.D. in Mineral Physics from Stony Brook University in 2013, as well as a B.S. in Materials Science and Engineering from Beihang University of China in 2007. In 2016, he joined the UNLV, where he is leading a research group in computational physics and materials discovery. Since 2018, his group has launched several open-source projects in high throughput materials simulation and machine learning. He has published over 80 papers in peer reviewed journals. He is also the recipient of the President’s award for distinguished Doctoral Students at Stony Brook University (2013), the NSF CAREER award (2021), the DOE CAREER award (2021), and the Barrick Scholar Award (2022).
More information:
https://sites.google.com/view/chimiequantiqueappliquee/csp_up/qiang-zhu-seminar