Sijia Chen's Personal Website

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About Me

I am Sijia Chen, a third-year chemistry Ph.D. candidate at the University of Chicago under the supervision of Prof. Gregory A. Voth. My current research involves theoretical studies on 1) charge transport in water and aqueous systems1 using the multistate reactive molecular dynamics (MS-RMD) method2 and ab initio molecular dynamics (AIMD) simulations; and 2) interfacial properties of ionic liquids.

MS-RMD is an alternative method for AIMD to treat the rearrangement of chemical bonds, especially those including the hydrogen atoms. While achieveing the same level of accuracy of the state-of-the-art AIMD results, MS-RMD is much more efficient than AIMD, which allows the simulation on longer time and length scales. This advantage enables the investigation of the molecular mechanisms of important processes in complex condensed phase environments, which are beyond the capacities of AIMD due to the time scale and length scale.

To accurately simulate the liquid-air interface of ionic liquids, the choice of force fields (FFs) matters. We systemically compared three kinds of FFs: a nonpolarizable
FF with united ion charges (FixQ), a nonpolarizable FF with scaled-charge by 0.8 (ScaleQ), and a polarizable FF (Drude).3 In general for bulk liquids, the FixQ model predicts too-ordered structures and too-sluggish dynamics, while the ScaleQ model can serve as a simple cure. However, the ScaleQ model cannot reproduce the results of the Drude model at the interface, due to an inappropriate scaled-down charge near the interface.

I got my B.S. in Chemistry from the School of the Gifted Young (SGY) at the University of Science and Technology of China in 2020, then joined the Chemistry Ph.D. program at the University of Chicago. My undergraduate research focused on the design of catalystic materials for valuable ecosystem reconstruction processes under the supervision of Prof. Yujie Xiong.

Office: Searle Chemical Laboratory, 5735 S Ellis Ave, Chicago, IL 60637

Email: sijiachen@uchicago.edu

Google Scholar: Sijia Chen

References:

  1. Calio PB, Li C, Voth GA. Resolving the Structural Debate for the Hydrated Excess Proton in Water. J. Am. Chem. Soc. 2021 ;143(44):18672−18683.
  2. Biswas R, Tse Y-LS, Tokmakoff A, Voth GA. Role of Pre-Solvation and Anharmonicity in Aqueous Phase Hydrated ProtonSolvation and Transport. J. Phys. Chem. B . 2016 ;120(8):1793–1804.
  3. Chen S, Voth GA. How Does Electronic Polarizability or Scaled-Charge Affect the Interfacial Properties of Room Temperature Ionic Liquids? J. Phys. Chem. B 2023, XXXX, XXX, XXX-XXX

Last Update: 01/29/2023

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