Shuwen Yue

Shuwen Yue

Assistant Professor
Smith School of Chemical and Biomolecular Engineering


Shuwen Yue will join the Smith School of Chemical and Biomolecular Engineering as an Assistant Professor in Fall 2023. She is currently a postdoctoral research associate at MIT in the Department of Chemical Engineering, working in the group of Prof. Heather J. Kulik and as a part of the DOE Center for Enhanced Nanofluidic Transport. Shuwen received a B.S. dual degree in Chemical Engineering and Chemistry from the University of Alabama. She then received her Ph.D. in Chemical and Biological Engineering from Princeton University, under the advisement of Prof. Athanassios Z. Panagiotopoulos and as a part of the DOE Center for Chemistry in Solutions and Interfaces.

Research Interests

Shuwen’s research program focuses on the application of multi-scale modeling, machine learning, and statistical mechanics towards the design of novel electrolytes and materials for energy and sustainability technologies. A key effort is to bridge fundamental understanding of molecular scale driving forces with macroscopic observables and properties. This broad set of tools provides a strong basis to tackle challenges in the design and development of energy storage devices, water desalination membranes, and optimal industrial solvents.

Selected Publications

  • Yue, S.*, Muniz, M. C.*, Andrade, M. F. C., Zhang, L., Car, R., and Panagiotopoulos, A. Z. When do short-range atomistic machine-learning models fall short? Journal of Chemical Physics. (2021). 154, 034111.
  • Zhang, C., Yue, S., Panagiotopoulos, A. Z., Klein, M. L., and Wu, X. Dissolving salt is not equivalent to applying a pressure on water. Nature Communications. (2022). 13, 822.
  • Yue, S., Riera, M.*, Ghosh, R.*, Panagiotopoulos, A. Z., and Paesani, F. Transferability of data-driven, many-body models for CO2 simulations in the vapor and liquid phases. Journal of Chemical Physics. (2022). 156, 104530.
  • Yue, S. and Panagiotopoulos, A. Z. Dynamic Properties of Aqueous Electrolyte Solutions from Nonpolarisable, Polarisable, and Scaled-Charge Models. Molecular Physics. (2019). 117 (23-24), pp 3538-3549.

Selected Awards and Honors

  • WCC Merck Award (The American Chemical Society), 2020
  • Best Talk in Computational Modeling (Princeton CBE), 2019
  • Mary and Randall Hack ‘69 Graduate Award (Princeton University), 2019
  • Francis Robbins Upton Fellowship (Princeton University), 2016
  • Tau Beta Pi Fellowship, 2016
  • Tau Beta Pi Scholarship, 2015


  • B.S. (Chemical Engineering & Chemistry), The University of Alabama, 2016
  • Ph.D. (Chemical & Biological Engineering), Princeton University, 2021
  • Postdoctoral Associate, Massachusetts Institute of Technology, 2021-Present