Shao, Qing

Owned by UKY CCS RCD
Jun 09, 2024

Research Activity:

Dr. Qing Shao will join the chemical and materials engineering department at the University of Kentucky as a tenure-track assistant professor this fall. The Shao group is committed to strengthening our understanding of fundamental behaviors for novel materials and harnessing this knowledge to help design materials for critical energy, medical and environmental applications. The theme of our group is, “harvest knowledge of fundamental behaviors for materials and use this knowledge to design novel materials with desired functions”.


Project 1 Molecular Design of Zwitterionic Energy Materials

This project aims to computationally design zwitterionic polymers as next-generation energy materials. Batteries with high energy densities play a critical role in advancing applications such as electric vehicles and energy storage. Lithium-sulfur (Li-S) batteries have energy densities much higher than those of Li+ batteries. However, two issues prevent the practical use of Li-S batteries: the formation of Li dendrite that can cause a short circuit and the dissolution of Li sulfides that can cause a loss in energy. Both of them happen in electrolytes. Thus, we need to design electrolytes that can address these two issues and provide high Li+ conductivities to utilize Li-S batteries. Traditional polymeric electrolytes such as polyethylene oxide (PEO) can resolve the two issues but their Li+ conductivities are too low. Our group proposes to computationally design a new type of polymeric electrolyte: polyzwitterionic (polyZW) electrolytes that can provide high Li+ conductivities. ZW materials have both cationic and anionic groups on one moiety. A minor variation in the ZW structure can change its properties, including its ion interactions, significantly. Experiments have shown that ZW materials possess promising Li+ conductivities, though the mechanistic details remain unclear. We plan to investigate structure-property relationship for polyZW electrolytes and harness the knowledge to design suitable polyZW electrolytes with high Li+ conductivities. We will also examine their capability of preventing Li dendrite formation and suppressing the dissolution of Li polysulfides. 


Name of faculty:

Qing Shao, PI (Chemical & Materials Engineering)


Computational Methods:

Quantum mechanical calculation

Molecular dynamics simulations

Well-tempered metadynamics


Software:

Gaussian (commercial, UK available)

Gromacs (open source, for molecular dynamics simulations, the latest version is 2018.2)

Plumed (open source, for well-tempered metadynamics)

gcc compiler (open source)


Collaborators:

Jin Chen, UKY, IBI

Dr. Duolin Wang, External, Missouri State, Added on LCC & MCC resources, 03/06/2023


Students:


Daniel J. Kolpek

Hunter Shearer

Tamunoemi Braide

Manh Tien Nguyen

Qi Qiao

Anthony Ramirez

Cassie Roberts, added 09/07/2020

Joseph Tapia, II added 12/02/2020

Md Selim, Grad, 12/07/2020

Lirong Cai, Visiting Scholar, added 01/28/2021

Ethan Toole, Visiting Scholar, added 05/25/2021

Maliha Alma Marium, Added 08/20/2021

Andrew (Drew) Thomas, ECE, Added 08/24/2021

Yuxuan Zhang, Biosystems & Agr Engineering, Added 08/26/2021

Drew Schofield, Added 09/15/2021

Grace E Lawler, Added 10/14/2021 on LCC

Dane McBee, Added 10/14/2021 on LCC

James Kambere, Added 12/03/21 on LCC

Can Liu, Graduate, Added on LCC cluster, 05/22/2022 

Xingjian Shan, Added on LCC and MCC clusters, 05/22/2022 

Matthew T Manning, Added on LCC and MCC clusters, 09/26/2022 

Shatha Al Adawi, Added on LCC and MCC clusters, 09/26/2022 

Ibrahim Abiodun Imam, Added on LCC and MCC clusters, 09/26/2022 

Aiden M Koknat, Added on LCC and MCC cluster, 03/06/2023

Zachary D Baker, Added on LCC and MCC clusters, 04/17/2023 


Grants:


Publications:

  1. "Abbas, Usman L; Qiao, Qi; Nguyen, Manh Tien; Shi, Jian; Shao, Qing;", Molecular dynamics simulations of heterogeneous hydrogen bond environment in hydrophobic deep eutectic solvents, AIChE Journal,68,1,e17382,2022,"John Wiley & Sons, Inc. Hoboken, USA"
  2. "Qiao, Qi; Cai, Lirong; Shao, Qing;" ,Molecular simulations of zwitterlation-induced conformation and dynamics variation of glucagon-like peptide-1 and insulin,Journal of Materials Chemistry B,10,14,2490-2496,2022,Royal Society of Chemistry
  3. "McMullen, Patrick; Fang, Liang; Qiao, Qi; Shao, Qing; Jiang, Shaoyi;" ,Impacts of a Zwitterionic Peptide on its Fusion Protein,Bioconjugate Chemistry,33,8,1485-1493,2022,American Chemical Society
  4. "Zhang, Zhuangzhuang; Cheng, Lijun; Li, Jie; Qiao, Qi; Karki, Anju; Allison, Derek B; Shaker, Nuha; Li, Kunyu; Utturkar, Sagar M; Atallah Lanman, Nadia M;" ,Targeting Plk1 sensitizes pancreatic cancer to immune checkpoint therapy,Cancer Research,,,,2022,AACR
  5. "McMullen, Patrick; Qiao, Qi; Luozhong, Sijin; Cai, Lirong; Fang, Liang; Shao, Qing; Jiang, Shaoyi;" ,Motif-based zwitterionic peptides impact their structure and immunogenicity,Chemical Science,,,,2022,Royal Society of Chemistry


Center for Computational Sciences