Li-Chiang Lin

PhD Student

Department of Chemical & Biomolecular Engineering 

Gilman Hall, Room 2c, University of California, Berkeley

Email: lichianglin[at]

Phone: 510-643-9812

BS in Chemical Engineering, National Taiwan University, Taiwan

MS in Chemical Engineering, National Taiwan University, Taiwan

EFRC research: Carbon capture and sequestration (CCS) is one of viable strategies for reducing the negative environmental impacts of energy derived from fossil fuels. The current technology to capture CO2, amine scrubbing, is energy intensive and can decrease the efficiency of a coal-fired power plant by as much as 30%. Nano-porous adsorbent materials such as Zeolites/ZIFs/MOFs have been found to potentially provide a more energy-efficient way for CO2 separation.

In the EFRC project, my research mainly focuses on the ab initio force field development.  There is a need to develop systematic procedures of obtaining force fields used in molecular simulations in order to accurately predict the adsorption and diffusion properties of guest molecules inside adsorbents that even haven’t been synthesized yet. The spirit of such development is the use of high-level quantum calculations such as MP2 to compute interaction energies between framework and guest molecules for a few well-designed configurations, which are then used to effectively map into the classical force field parameters. 


Lin, Li-Chiang; Kim, Jihan; Kong, Xueqian; Scott, Eric; McDonald, Thomas M; Long, Jeffrey R; Reimer, Jeffrey A.; and Smit, Berend Understanding CO2 Dynamics in Metal–Organic Frameworks with Open Metal Sites, Angew. Chem. Int. Ed., (2013). [10.1002/anie.201300446]

Swisher, Joseph A.; Lin, Li-Chiang; Kim, Jihan; and Smit, Berend Evaluating mixture adsorption models using molecular simulation, AIChE J., (2013). [10.1002/aic.14058]

Martin, Richard L.; Willems, Thomas F; Lin, Li-Chiang; Kim, Jihan; Swisher, Joseph A.; Smit, Berend; and Haranczyk, Maciej Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations, ChemPhysChem., 13, 3595 – 3597 (2012). [10.1002/cphc.201200554]

Kim, Jihan; Lin, Li-Chiang; Swisher, Joseph A.; Haranczyk, Maciej; and Smit, Berend Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture, J. Am. Chem. Soc., 134, 18940–18943 (2012). [10.1021/ja309818u]

Dzubak, Allison; Lin, Li-Chiang; Kim, Jihan; Swisher, Joe A; Poloni, Roberta; Maximoff, Sergey N; Smit, Berend; and Gagliardi, Laura Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks, Nat. Chem., 4, 810-816 (2012). [10.1038/NCHEM.1432]

Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L.; Kim, Jihan; Swisher, Joe A; Jariwala, Kuldeep; Rycroft, Chris; Bhown, Abhoyjit S.; Deem, Michael W.; Haranczyk, Maciej; and Smit, Berend In Silico Screening of Carbon Capture Materials, Nat. Mater., 11, 633-641 (2012). [10.1038/NMAT3336]

Kim, Jihan; Lin, Li-Chiang; Martin, Richard L.; Swisher, Joe A; Haranczyk, Maciej; and Smit, Berend Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation, Langmuir, 28, 11914–11919 (2012). [10.1021/la302230z]

© Berend Smit 2013