Alex K. Chew

Credentials: B.S., M.S. New York University Tandon School of Engineering

Position title: Graduate Student


Phone: he/him/his

Room 2029, 1415 Engineering Drive, Madison, WI 53706



Alex Chew was born and raised in New York City. He earned a dual Bachelor’s and Master’s degree in Chemical Engineering from New York University Tandon School of Engineering in 2016. Alex joined the Van Lehn group in the Fall of 2016.


A significant challenge in materials design is the large number of parameters that can be manipulated. Identifying an optimal set of parameters empirically by trial-and-error approaches is cost-prohibitive, inspiring the development of computational approaches, such as molecular simulations, to help garner insight into how these parameters relate to system properties. My research is focused on combining classical molecular dynamics simulations and machine learning techniques to systematically tune chemical properties for two relevant application areas: (1) modifying solvent compositions to improve the reactivity and selectivity of acid-catalyzed reactions for biomass conversion processes, and (2) engineering the surface coatings of gold nanoparticles for protein detection in the body. In both applications, I use MD simulations to gain physical insight of the system, which is quantified in terms of simulation-derived molecular descriptors. Then, I use machine learning techniques to develop accurate predictive models that correlate molecular descriptors to experimental data, enabling the high-throughput screening of parameters in both applications.


9. C. A. Lochbaum*, A. K. Chew*, X. Zhang, V. M. Rotello, R. C. Van Lehn, and J. A. Pedersen. “The lipophilicity of cationic ligands promotes irreversible adsorption of nanoparticles to lipid bilayers.” ACS Nanoaccepted. [Link]

8. A. K. Chew, B. C. Dallin, and R. C. Van Lehn. “The interplay of ligand properties and core size dictates the hydrophobicity of monolayer-protected gold nanoparticles.” ACS Nano202115 (3), 434-4545. [Link]

7. T. W. Walker, N. Frelka, Z. Shen, A. K. Chew, J. Bannick, S. Grey, J. A. Dumesic, R. C. Van Lehn, and G. W. Huber. “Recycling of multilayer plastic packaging materials by solvent-targeted recovery and precipitation.” Science Advances20206 (47), eaba7599. [Link]

6. A. K. Chew, S. Jiang, W. Zhang, V. M. Zavala, and R. C. Van Lehn.  “Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics and convolutional neural networks.” Chemical Science, 2o20, 11, 12464-12476. [Link]

5. T. W. Walker*, A. K. Chew*, R. C. Van Lehn,  J. A. Dumesic, and G. W. Huber. “Rational design of mixed solvent systems for acid-catalyzed biomass conversion processes using a combined experimental, molecular dynamics and machine learning approach.” Topics in Catalysis 2020. [Link]

4. A. K. Chew*, T. W. Walker*, Z. Shen, B. Demir, L. Witteman, J. Euclide, G. W. Huber, J. A. Dumesic, and R. C. Van Lehn. “Effect of mixed-solvent environments on the selectivity of acid-catalyzed dehydration reactions.” ACS Catalysis 2020, 101679-1691. [Link]

3. A. K. Chew and R. C. Van Lehn. “Quantifying the Stability of the Hydronium Ion in Organic Solvents With Molecular Dynamics Simulations.” Frontiers in Chemistry 20197(439). [Link]

2. A. K. Chew and R. C. Van Lehn. “Effect of Core Morphology on the Structural Asymmetry of Alkanethiol Monolayer-Protected Gold Nanoparticles.” The Journal of Physical Chemistry C 2018122(45), 26288-26297. [Link]

1. T. W. Walker*, A. K. Chew*, H, Li, B. Demir, Z. C. Zhang, G. Huber, R. C. Van Lehn, and J. Dumesic. “Universal kinetic solvent effects in acid-catalyzed reactions of biomass-derived oxygenates.” Energy & Environmental Science 201811, 617-628. [Link]