PNNL

Dr Gao obtained his PhD in Chemistry from the Institute of Chemistry, Chinese Academy of Sciences. His PhD research focused on multiscale modeling of morphology and properties of polymeric materials, polymer processing, and unveiling of process–properties relationships (atomic to coarse-grained scale). He joined Pacific Northwest National Laboratory in 2016. His current research involves multiscale modeling of simple and complex fluids, electrolytes, and developing data-driven methods such as machine learning and deep learning for molecular property prediction and design. He has published more than 30 peer-reviewed journal papers.

Research Interests

• Multiscale modeling
• Machine learning
• Cheminformatics.

Education

• PhD in Chemistry, Institute of Chemistry, Chinese Academy of Sciences
• MS in Physical Chemistry, Lanzhou University
• BS in Environmental Science, Harbin Institute of Technology.

Affiliations and Professional Service

• American Chemical Society
• Society for Industrial and Applied Mathematics
• Electrochemical Society.

Awards and Recognitions

• Outstanding Reviewer, Molecular Systems Design & Engineering, The Royal Society of Chemistry (2018).

Publications

2022

• Jia H., Y. Xu, L. Zou, P. Gao, X. Zhang, B. Taing, and B.E. Matthews, et al. 2022. "Sulfone-based electrolytes for high energy density lithium-ion batteries." Journal of Power Sources 527. PNNL-SA-168264. doi:10.1016/j.jpowsour.2022.231171
• Zou L., P. Gao, H. Jia, X. Cao, H. Wu, H. Wang, and W. Zhao, et al. 2022. "Nonsacrificial Additive for Tuning the Cathode–Electrolyte Interphase of Lithium-Ion Batteries." ACS Applied Materials & Interfaces 14, no. 3:4111–4118. PNNL-SA-156131. doi:10.1021/acsami.1c20789

2021

• Cao X., P. Gao, X. Ren, L. Zou, M.H. Engelhard, B.E. Matthews, and J. Hu, et al. 2021. "Effects of fluorinated solvents on electrolyte solvation structures and electrode/electrolyte interphases for lithium metal batteries." Proceedings of the National Academy of Sciences (PNAS). 118, no. 9:e2020357118. PNNL-SA-154541. doi:10.1073/pnas.2020357118
• Chen Y., J. Bao, Z. Xu, P. Gao, L. Yan, S. Kim, and W. Wang. 2021. "A two-dimensional analytical unit cell model for redox flow battery evaluation and optimization." Journal of Power Sources 506. PNNL-SA-159241. doi:10.1016/j.jpowsour.2021.230192
• Chen Y., Z. Xu, C. Wang, J. Bao, B.J. Koeppel, L. Yan, and P. Gao, et al. 2021. "Analytical modeling for redox flow battery design." Journal of Power Sources 482. PNNL-SA-150736. doi:10.1016/j.jpowsour.2020.228817
• Gao P., H. Wu, X. Zhang, H. Jia, J. Kim, M.H. Engelhard, and C. Niu, et al. 2021. "Optimization of Magnesium-Doped Lithium Metal Anode for High Performance Lithium Metal Batteries through Modeling and Experiment." Angewandte Chemie International Edition 60, no. 30:16506-16513. PNNL-SA-155950. doi:10.1002/anie.202103344
• Gao P., X. Yang, Y. Tang, M. Zheng, A. Andersen, V. Murugesan, and A.M. Hollas, et al. 2021. "Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery." Physical Chemistry Chemical Physics 23, no. 43:24892-24904. PNNL-SA-161057. doi:10.1039/D1CP04475C
• Jia H., X. Zhang, Y. Xu, L. Zou, J. Kim, P. Gao, and M.H. Engelhard, et al. 2021. "Toward the Practical Use of Cobalt-Free Lithium-Ion Batteries by an Advanced Ether-Based Electrolyte." ACS Applied Materials & Interfaces 13, no. 37:44339-44347. PNNL-SA-162906. doi:10.1021/acsami.1c12072
• Jia H., Y. Xu, X. Zhang, S.D. Burton, P. Gao, B.E. Matthews, and M.H. Engelhard, et al. 2021. "Advanced low-flammable electrolytes for stable operation of high-voltage lithium-ion batteries." Angewandte Chemie International Edition 60, no. 23:12999-13006. PNNL-SA-159888. doi:10.1002/anie.202102403
• Li X., P. Gao, Y. Lai, J.D. Bazak, A.M. Hollas, H. Lin, and V. Murugesan, et al. 2021. "Symmetry-Breaking Design of an Organic Iron Complex Catholyte for a Long Cyclability Aqueous Organic Redox Flow Battery." Nature Energy 6, no. 9:873-881. PNNL-SA-157300. doi:10.1038/s41560-021-00879-6
• Murugesan V., Z. Nie, X. Zhang, P. Gao, Z. Zhu, Q. Huang, and L. Yan, et al. 2021. "Accelerated design of vanadium redox flow battery electrolytes through tunable solvation chemistry." Cell Reports Physical Science 2, no. 2:Article No. 100323. PNNL-SA-161062. doi:10.1016/j.xcrp.2021.100323
• Wu H., P. Gao, H. Jia, L. Zou, L. Zhang, X. Cao, and M.H. Engelhard, et al. 2021. "A Polymer-in-Salt Electrolyte with Enhanced Oxidative Stability for Lithium Metal Polymer Batteries." ACS Applied Materials & Interfaces 13, no. 27:31583-31593. PNNL-SA-159667. doi:10.1021/acsami.1c04637

2020

• Gao P., X. Yang, and A.M. Tartakovsky. 2020. "Learning Coarse-Grained Potentials for Binary Fluids." Journal of Chemical Information and Modeling 60, no. 8:3731-3745. PNNL-SA-143761. doi:10.1021/acs.jcim.0c00337
• Jia H., P. Gao, L. Zou, K. Han, M.H. Engelhard, Y. He, and X. Zhang, et al. 2020. "Controlling Ion Coordination Structure and Diffusion Kinetics for Optimized Electrode-Electrolyte Interphases and High Performance Si Anodes." Chemistry of Materials 32, no. 20:8956-8964. PNNL-SA-153813. doi:10.1021/acs.chemmater.0c02954
• Jia H., Y. Xu, S.D. Burton, P. Gao, X. Zhang, B.E. Matthews, and M.H. Engelhard, et al. 2020. "Enabling Ether-Based Electrolytes for Long Cycle Life of Lithium-Ion Batteries at High Charge Voltage." ACS Applied Materials & Interfaces 12, no. 49:54893-54903. PNNL-SA-156239. doi:10.1021/acsami.0c18177
• Kwak W., S. Chae, R. Feng, P. Gao, J. Read, M.H. Engelhard, and L. Zhong, et al. 2020. "Optimized Electrolyte with High Electrochemical Stability and Oxygen Solubility for Lithium-Oxygen and Lithium-Air Batteries." ACS Energy Letters 5, no. 7:2182-2190. PNNL-SA-150369. doi:10.1021/acsenergylett.0c00809
• Peng Z., X. Cao, P. Gao, H. Jia, X. Ren, S. Roy, and Z. Li, et al. 2020. "High-Power Lithium Metal Batteries Enabled by High-Concentration Acetonitrile-Based Electrolytes with Vinylene Carbonate Additive." Advanced Functional Materials 30, no. 24:2001285. PNNL-SA-149736. doi:10.1002/adfm.202001285
• Ren X., P. Gao, L. Zou, S. Jiao, X. Cao, X. Zhang, and H. Jia, et al. 2020. "Role of inner solvation sheath within salt-solvent complexes in tailoring electrode/electrolyte interphases for lithium metal batteries." Proceedings of the National Academy of Sciences of the United States of America 117, no. 46:28603-28613. PNNL-SA-153382. doi:10.1073/pnas.2010852117
• Zhang X., L. Zou, Y. Xu, X. Cao, M.H. Engelhard, B.E. Matthews, and L. Zhong, et al. 2020. "Advanced electrolytes for fast-charging high-voltage lithium-ion batteries in wide-temperature range." Advanced Energy Materials 10, no. 22:2000368. PNNL-SA-150274. doi:10.1002/aenm.202000368

2019

• Jia H., L. Zou, P. Gao, X. Cao, W. Zhao, Y. He, and M.H. Engelhard, et al. 2019. "High-performance silicon anodes enabled by nonflammable localized high-concentration electrolytes." Advanced Energy Materials 9, no. 31:Article No. 1900784. PNNL-SA-141600. doi:10.1002/aenm.201900784
• Lei H., J. Li, P. Gao, P. Stinis, and N.A. Baker. 2019. "A data-driven framework for sparsity-enhanced surrogates with arbitrary mutually dependent randomness." Computer Methods in Applied Mechanics and Engineering 350. PNNL-SA-134010. doi:10.1016/j.cma.2019.03.014

2018

• Luo S., Q. Zhang, L. Zhu, H. Lin, B. Kazanowska, C. Doherty, and A. Hill, et al. 2018. "Highly Selective and Permeable Microporous Polymer Membranes for Hydrogen Purification and CO₂ Removal from Natural Gas." Chemistry of Materials 30, no. 15:5322-5332. PNNL-SA-136550. doi:10.1021/acs.chemmater.8b02102
• Wang X., P. Gao, Y. Yang, H. Guo, and D. Wu. 2018. "Dynamic and programmable morphology and size evolution via a living hierarchical self-assembly strategy." Nature Communications 9. PNNL-SA-136487. doi:10.1038/s41467-018-05142-3
• Yang X., H. Lei, P. Gao, D.G. Thomas, D.L. Mobley, and N.A. Baker. 2018. "Atomic radius and charge parameter uncertainty in biomolecular solvation energy calculations." Journal of Chemical Theory and Computation 14, no. 2:759-767. PNNL-SA-126404. doi:10.1021/acs.jctc.7b00905