Research

Perform atomistic simulation (classical MD, reaxFF, DFT, AIMD) to explore the effects of nanoconfinement and surface chemistry on the structure, diffusion, and permeation of hydrated ions.

Selected Paper: ACS AMI 10, 27801-27809 (2018); PR Research 2, 042034(R) (2020); Langmuir 37, 43, 12577–12585 (2021); JPCB 125, 34, 9824–9833 (2021); Inorg. Chem. 2023, 62, 43, 17756–17765; Appl. Surf. Sci., 652, 159311(2024); J. Am. Chem. Soc (2024).

Based on the understanding of mass transport of confined molecules, design nano-fluidic devices and membranes for ions/gas/molecule separation with high selectivity and permeation.

Selected Paper: JPCC 124, 8, 4890-4898 (2020); ACS Nano 12, 5385-5393 (2018); JMCA 7, 15062 (2019); ACS Nano 16, 6, 9142–9149 (2022); Sep. Purif. Technol., 304, 122321 (2023); Nano Energy, 105, 108011 (2023); J. Am. Chem. Soc., 145, 51, 28038–28048 (2023); Science Advances 10, 24 ,eadm9620, (2024)

Design novel nano-fluidic devices to mimic the functions of bio-channel (water channel, K+/Na+ channel, and so on) or electronic systems (logic gate, memristors, and so on) using the principles of nanoconfined ions.

Selected Paper: Nano Lett. 20, 11, 8392–8398 (2020); Nanoscale 12, 6512-6521 (2020); Nat. Commun., 15, 608 (2024); JPCL (2024).

Calculate the details of the structure and dynamics of water and hydrated ions using advanced calculation methods, such as ab initio MD (AIMD), path-integral MD (PIMD), machine-learning potential (MLP), enhanced-sampling MD (ESMS), and so on.

Selected Paper: JPCB, 126, 10471–10480 (2022); JCP, 159, 024707, (2023); Inorg. Chem., 62, 43, 17756–17765 (2023); J. Chem. Theory Comput. (2024)a, J. Chem. Theory Comput. (2024)b.

Find novel materials and exotic properties using data-driven methods, such as high-throughput computations, data mining, machine learning, and so on. Find the hidden physics in the data.

Selected Paper: Chem. Mater. 34, 10, 4344–4354 (2022); JPCC 125, 48, 26778-26784 (2021); Extreme Mech. Lett., 57, 101921 (2022), Nat. Commun. 15,6977 (2024)