Shuwen Yue

Shuwen Yue

Assistant Professor
Smith School of Chemical and Biomolecular Engineering


Shuwen Yue joined the Smith School of Chemical and Biomolecular Engineering in the Summer of 2023. She received a B.S. dual degree in Chemical Engineering and Chemistry from the University of Alabama in 2016. Shuwen then completed her Ph.D. in Chemical and Biological Engineering from Princeton University in 2021, under the advisement of Prof. Athanassios Z. Panagiotopoulos and as a part of the DOE Center for Chemistry in Solutions and Interfaces.  She then moved to MIT in the Department of Chemical Engineering as a postdoctoral associate, working in the group of Prof. Heather J. Kulik and as a part of the DOE Center for Enhanced Nanofluidic Transport

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 and separations materials

Research Group Members

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.  

Zhang, C., Yue, S., Panagiotopoulos, A. Z., Klein, M. L., and Wu, X. Why dissolving salt in water decreases its dielectric permittivity. Physical Review Letters. (2023). 2304893.

Yue, S., Oh, C., Nandy, A., Terrones, G. G., and Kulik, H. J. Effect of MOF linker rotation and functionalization on methane uptake and diffusion. Molecular Systems Design & Engineering. (2023). 8, 527-537.

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.

Roh, H., Yue, S., Hu. H., Chen, K., Kulik, H. J., Gumyusenge, A. Leveraging Polymer Electrochromism for Organic Electrochemical Synaptic Devices. Advanced Functional Materials. (2023). 2304893.

Nandy, A., Yue, S., Oh, C., Duan, C., Terrones, G. G., Chung, Y. G., and Kulik, H. J. A database of ultrastable MOFs reassembled from stable fragments with machine learning models. Matter. (2023). 6, 5, 1585-1603.

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.

Selected Awards and Honors

Early Career Research Award, Foundations of Molecular Modeling and Simulation (FOMMS), 2022

Best Poster Award, FOMMS, 2022

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


Research Group Members

Graduate Students

  • Spencer Sabatino
    Smith School of Chemical and Biomolecular Engineering