Yongjin Lee


Yongjin Lee课题组先容

Yongjin Lee,助理教授、研究员
通讯地址:Building 5 403D, ShanghaiTech University
Group Webpage: https://leeyj5.wixsite.com/molsim-shanghaitech
2006B.S. in Chemical and Biological Engineering, Seoul National University, Korea.
2008 M.S. in Chemical and Biological Engineering, Seoul National University, Korea (with Prof. Hwayong Kim).
2014 Ph.D. in Chemical Engineering, the University of Texas at Austin, USA, (with Prof. Gyeong S. Hwang).
2014 Visiting Scholar, California Institute of Technology, USA, (with Prof. William A. Goddard ΙΙΙ).
2014-2015 Postdoc, Department of Chemical and Biomolecular Engineering, University of California at Berkeley, USA, (with Prof. Berend Smit).
2015-2017 Postdoc, Ecole Polytechnique Fédérale de Lausanne, Switzerland, (with Prof. Berend Smit).
2017.6- Assistant Professor,PI, School of Physical Science and Technology, ShanghaiTech University, China.

1.In-silico discovery of novel nanoporous materials for gas storage and separation using big-data analysis techniques
2.Rational design and discovery of novel ionic liquids for carbon capture 
3.Computation study of heat transport in complex carbon-based materials
4.Development of novel thermoelectric materials for waste heat recovery


1. Yongjin Lee and Gyeong S. Hwang, “Investigation of Heat Transport in Ternary Silicon-Germanium-Tin Alloy using Nonequilibrium Molecular Dynamics Simulations”, Journal of Physics D: Applied Physics, accepted, 2017.

2. Cong-Cong Liang, Zhao-Lin Shi, Chun-Ting He, Jing Tan, Hu-Die Zhou, Hao-Long Zhou, Yongjin Lee, and Yue-Biao Zhang, “Pore Geometry Engineering of Mesoporous Metal-Organic Frameworks towards Ultrahigh Capacity Methane Storage”, Journal of the American Chemical Society 139, 13300 (2017).

3. Peter G. Boyd, Yongjin Lee, and Berend Smit, “Computational Development of the Nanoporous Materials Genome”, Nature Reviews Materials 2, 17037 (2017).

4. Yongjin Lee, Senja D. Barthel, Pawel Dlotko, S. Mohamad Moosavi, Kathryn B. Hess, and Berend Smit, “Quantifying Similarity of Pore-geometry in nanoporous materials,” Nature Communications 8, 15396 (2017).

5. Yongjin Lee, Alexander J. Pak and Gyeong S. Hwang, “What is the Thermal Conductivity Limit of Silicon Germanium Alloys?”, Physical Chemistry Chemical Physics 18, 19544 (2016).

6. Rocio Mercado, Bess Vlaisavljevich, Li-Chiang Lin, Kyuho Lee, Yongjin Lee, Jarad A. Mason, Dianne J. Xiao, Miguel Gonzalez, Jeffrey B. Neaton, Jeffrey R. Long, and Berend Smit, “Force-Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks”, Journal of Physical Chemistry C 120, 12590 (2016).

7. Yongjin Lee, Alexander J. Pak, Eunsu Paek, and Gyeong S. Hwang, “Principal Role of Contact-Force Distribution in Determining the Thermal Conductivity of Supported Graphene,” Physical Review Applied 4, 014006 (2015).

8. Yongjin Lee and Gyeong S. Hwang, “Fundamental insight into control of thermal conductivity in silicon-germanium nanowires,” Materials Research Society Symposium Proceedings 1707 (2014).

9. Yongjin Lee and Gyeong S. Hwang, “Microsegregation effects on the thermal conductivity of silicon-germanium alloys,” Journal of Applied Physics 114, 174910 (2013).

10. Yongjin Lee and G. S. Hwang, “Mechanism of thermal conductivity suppression in doped silicon studied with nonequilibrium molecular dynamics”, Physical Review B 86, 075202 (2012).

11. E.K. Lee*, L. Yin*, Y. Lee*, J.W. Lee, S.J. Lee, J. Lee, S.N. Cha, D. Whang, G.S. Hwang, K. Hippalgaonkar, A. Majumdar, C. Yu, B.Y. Choi, J.M. Kim, and K. Kim, “Large Thermoelectric Figure-of-Merits from SiGe Nanowires by Simultaneously Measuring Electrical and Thermal Transport Properties”, Nano Letters 12, 2918 (2012).  *Equally contributed, co-first author

12. Yongjin Lee and Gyeong S. Hwang, “Force matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon” Physical Review B 85, 125204 (2012).

13. Yongjin Lee, Sangheon Lee, and Gyeong S. Hwang, “Effects of vacancy defects on the thermal conductivity in crystalline silicon: A nonequilibrium molecular dynamics study” Physical Review B 83, 125202 (2011).



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