Lin, Li-Chiang


2019–present The Umit S. Ozkan Professorship
2016–present Assistant Professor in Chemical and Biomolecular Engineering at The Ohio State University
  The Ohio State University, Columbus, OH
2015 Assistant Professor
  Delft University of Technology, The Netherlands
2014 Postdoctoral Scholar
  Massachusetts Institute of Technology, Boston, MA
  Advisor: Jeffrey Grossman
2010–2014 Ph.D. Chemical Engineering
  University of California, Berkeley, Berkeley, CA
  Advisor: Berend Smit
2002–2007 B.S. and M.S. Chemical Engineering
  National Taiwan University, Taiwan


The Lin research group strives to discover energy-efficient materials by employing state-of-the-art molecular simulation techniques, for various energy-related applications, particularly in the applications highlighted below:

  • Separation applications including, but not limited to, carbon capture, natural gas purification, water desalination, and ethanol extraction.
  • Energy storage applications including, but not limited to, natural gas storage and heat pumps.
  • Catalysis.

Recently, novel materials (e.g., zeolites, metal-organic frameworks, graphene-based materials, polymers, etc.) have drawn considerable attention in the scientific community for their great promises in energy-related applications. To accelerate the development of novel materials, the Lin group applies and develops computational approaches to study a large number of possible materials with atomic-level understandings.


Recent Publications:


74. Cho, E.H.; Deng, X.; Zou, C.; Lin, L.-C.* Machine Learning Aided Computational Study of Metal-Organic Frameworks for Sour Gas Sweetening, J. Phys. Chem. C, in press, 2020.

73. Deng, X.; Zou, C.; Han, Y.*; Lin, L.-C.*; Ho, W.S.W.* Computational Evaluation of Carriers in Facilitated Transport Membranes for Post-Combustion Carbon Capture, J. Phys. Chem. C, in press, 2020.

72. Chiou, D.-S.; Yu, H. J.; Hung, T.-H.; Lyu, Q.; Chang, C.-K.; Lee, J. S.*; Lin, L.-C.*; Kang, D.-Y.* Highly CO2 Selective Metal-Organic Framework Membranes with Favorable Coulombic Effect, Advanced Functional Materials, in press, 2020.

71. Chang, T.-A.; Hsu, W.-J.; Hung, T.-H.; Hu, S.-W.; Tsao, H.-K.; Zou, C.; Lin, L.-C.; Kang, Y.-H.; Chen, J.-J.*; Kang, D.-Y.* Toward Long-lasting Low-haze Anti-fog Coatings through the Deposition of ZeolitesInd. Eng. Chem. Res., 59 (29), 13042–13050, 2020. 

71. Chang, T.-A.; Hsu, W.-J.; Hung, T.-H.; Hu, S.-W.; Tsao, H.-K.; Zou, C.; Lin, L.-C. Kang, Y.-H. ; Chen, J.-J.*; Kang, D.-Y.* Toward Long-lasting Low-haze Anti-fog Coatings through the Deposition of ZeolitesInd. Eng. Chem. Res., in press, 2020. 

70. Zou, C.; Lin, L.-C.* Potential and Design of Zeolite Nanosheets as Pervaporation Membranes for Ethanol ExtractionInd. Eng. Chem. Res., in press, 2020.

69. Datar, A.; Chung, Y. G.*; Lin, L.-C.* Beyond the BET Analysis: the Surface Area Prediction of Nanoporous Materials Using a Machine Learning MethodJ. Phys. Chem. Lett., in press, 2020. 

68. Lyu, Q.; Kang, D.-Y.; Hu, S.; Lin, L.-C.* Exploiting interior surface functionalization in reverse osmosis desalination membranes to mitigate permeability−selectivity trade-off: molecular simulations of nanotube-based membranes, Desalination, in press, 2020. 

67. Zou, C.; Penley, D. R.; Cho, E. H.; Lin, L.-C.* Efficient and Accurate Charge Assignments via Multi-Layer Connectivity-based Atom Contribution (m-CBAC) ApproachJ. Phys. Chem. C, in press, 2020.  

66. Risplendi, F.; Raffone, F.; Lin, L.-C.; Grossman, J.C.; Cicero, G. Fundamental Insights on Hydration Environment of Boric Acid and Its Role in Separation from Saline WaterJ. Phys. Chem. C, 124, 1438-1445, 2020.


65. Su, C.-Y.; Lyu, Q.; Kang, D.-Y.*; Yang, Z.-H.; Lam, C. H.; Chen, Y.-H.; Lo, S.-C.; Hua, C.-C.*; Lin, L.-C.* Hexagonal superalignment of nano-objects with tunable separation in a dilute and spacer-free solutionPhys. Rev. Lett., 123, 238002, 2019.

64. Cho, E. H.; Lin, L.-C.* Electrostatic Potential Optimized Molecular Models  for Molecular Simulations: CO, CO2, COS, H2S, N2, N2O, and SO2J. Chem. Theory Comput., 15 (11), 6323-6332, 2019.

63. Kan, M.-Y.; Shin, J. H.; Yang, C.-T.; Chang, C.-K.; Lee, L.-W.; Chen, B.-H.; Lu, K.-L.; Lee, J. S.*; Lin, L.-C.*; Kang, D.-Y.* Activation-Controlled Structure Deformation of Pillared-Bilayer Metal-Organic Framework Membranes for Gas Separations, Chem. Mater., 31 (18), 7666-7677, 2019.

62. Sinha, P.; Datar, A.; Jeong, C.; Deng, X.; Chung, Y. G.*; Lin, L.-C.* Surface Area Determination of Porous Materials Using the Brunauer-Emmett-Teller (BET) Method: Limitations and ImprovementsJ. Phys. Chem. C, 123 (33), 20195-20209, 2019.

61. Lyu, Q.; Deng, X.; Hu, S.*; Lin, L.-C.*; Ho, W.S.W. Exploring the Potential of Defective UiO-66 as Reverse Osmosis Membranes for DesalinationJ. Phys. Chem. C, 123 (26), 16118-16126, 2019.

60. Yu, Y.; Chien, S.-C.; Sun, J.; Hettiaratchy, E.; Myers, R. Lin, L.-C.*; Wu, Y.* Excimer-Mediated Intermolecular Charge Transfer in Self-Assembled Donor-Acceptor Dyes on Metal OxidesJ. Am. Chem. Soc., 141 (22), 8727-8731, 2019.

59. Cho, E.H.; Lyu, Q.; Lin, L.-C.* Computational Discovery of Nanoporous Materials for Energy- and Environment-related ApplicationsMol. Sim., 2019, DOI: 10.1080/08927022.2019.1626990.

58. Yu, Y.; Click, K. A.; Chien, S.-C.; Sun, J.; Curtze, A.; Lin, L.-C.*; Wu, Y.* Decoupling pH-Dependence of Flat-Band Potential in Aqueous Dye-Sensitized ElectrodesJ. Phys. Chem. C, 123 (14), 8681-8687, 2019.

57. Mohona, T. M.; Gupta, A.; Masud, A.; Chien, S.-C.; Lin, L.-C.; Nalam, P. C. & Aich, N.* Aggregation Behavior of Inorganic 2D Nanomaterials Beyond Graphene: Insights from Molecular Simulations and Modified DLVO TheoryEnviron. Sci. Technol., 53 (8), 4161-4172, 2019. 

56. Deshpande, N.; Cho, E.H.; Spanos, A.P.; Lin, L.-C. & Brunelli, N.A.* Tuning Molecular Structure of Tertiary Amine Catalysts for Glucose Isomerization, J. Catal., 372, 119-127, 2019.

55. Janda, A.*; Lin, L.-C.; Vlaisavljevich, B.; Van der Mynsbrugge, J. & Bell, A. T. RE: "Impact of Zeolite Structure on Entropic-Enthalpic Contributions to Alkane Monomolecular Cracking: An IR Operando Study" by S. A. Kadam, H. Li, R. F. Wormsbacher, A. TravertChem. Eur. J., 25 (29), 7225-7226, 2019.


54. Becker, T.; Luna-Triguero, A.; Vicent-Luna, J.M.; Lin, L.-C.; Dubbeldam, D.; Calero, S. & Vlugt, T.* Potential of Polarizable Force Fields for Predicting the Separation Performance of Small Hydrocarbons in MMOF-74Phys. Chem. Chem. Phys., 20, 28848-28859, 2018.

53. Becker, T.; Lin, L.-C.; Dubbeldam, D. & Vlugt, T.* Polarizable Force Field for CO2 in M-MOF-74 Derived from Quantum MechanicsJ. Phys. Chem. C, 122 (42), 24488−24498, 2018.

52. Bien, C.E; Chen, K.K.; Chien, S.-C.; Reiner, B.R.; Lin, L.-C.; Wade, C.R.*; Ho, W.S.W. Bioinspired Metal-Organic Framework for Trace CO2 CaptureJ. Am. Chem. Soc., 140 (40), 12662-12666, 2018.

51. Zou, C.; Lin, L.-C.* Exploring the Potential and Design of Zeolite Nanosheets as Pervaporation Membranes for Ethanol ExtractionChem. Commun., 54, 13200-13203, 2018.

50. Yang, C.-T.; Kshiragar, A.R; Charaf Eddin, A.; Lin, L.-C.*; Poloni, R.* Tuning Gas Adsorption by Metal Node-Blocking in Photoresponsive Metal-Organic FrameworksChem. Eur. J., 24 (57), 15167-15172, 2018.

49. Cho, E.H.; Lin, L.-C.* Systematic molecular model development with reliable charge distributions for gaseous adsorption in nanoporous materialsJ. Mater. Chem. A, 6, 16029-16042, 2018.

48. Lyu, Q.;Sun, S.; Li, C.; Hu, S.; Lin, L.-C.* Rational Design of Two-diemnsional Hydrocarbon Polymer as Ultrathin-film Nanoporous Membranes for Water DesalinationACS Appl. Mater. Interfaces, 10, 18778–18786, 2018.

47. Lim, J.R.; Yang, C.-T.; Kim, J.; Lin, L.-C.* Transferability of CO2 Force Fields for the Prediction of Adsorption Properties in All-Silica ZeolitesJ. Phys. Chem. C, 122, 10892–10903, 2018.

46. Chen, Y.-R.; Liou, K.-H.; Kang, D.-Y.; Chen, J.-J. & Lin, L.-C.*  Investigation of the Water Adsorption Properties and Structural Stability of MIL-100(Fe) with Different AnionsLangmuir, 34, 4180–4187, 2018.

45. Yang, C.-T.; Janda, A.; Bell, A.T.* & Lin, L.-C.* Atomistic Investigations of the Effects of Si/Al Ratio and Al Distribution on the Adsorption Selectivity of n-Alkanes in Brønsted-Acid ZeolitesJ. Phys. Chem. C, 122, 9397-9410, 2018.

44. Van der Mynsbrugge, J.; Janda, A.  Lin, L.-C.; Van Speybroeck, V.; Head-Gordon, M. & Bell, A.T.* Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and TheoryChemPhysChem, 19, 341-358, 2018.

43. Choi, J.W.; Lin, L.-C.* & Grossman, J.C.* The Role of Structural Defects in the Water Adsorption Properties of MOF-801J. Phys. Chem. C, 122, 5545-5552, 2018. 


42. Deshpande, N.; Pattanaik, L.; Whitaker, M.W.; Yang, C.-T.; Lin, L.-C., Brunelli, N.A.* Selectively Converting Glucose to Fructose Using Immobilized Tertiary AminesJournal of Catalysis, 353, 205-210, 2017.

41. Lin, L.-C.; Paik, D. & Kim, J.*  Understanding Gas Adsorption in MOF-5/Graphene Oxide Composite Material Phys. Chem. Chem. Phys., 19, 11639-11644, 2016. 

40. Jamali, S.H.; Vlugt, T.J.H & Lin, L.-C.* Atomistic Understanding of Zeolite Nanosheets for Water DesalinationJ. Phys. Chem. C 121, 11273-11280, 2017.

39. Van der Mynsbrugge, J.; Janda, A.; Mallikarjun Sharada, S.; Lin, L.-C.; Van Speybroeck, V.; Head-Gordon, M. & Bell, A.* Theoretical Analysis of the Influence of Pore Geometry on Monomolecular Cracking and Dehydrogenation of n-Butane in Brønsted-Acid ZeolitesACS Catalysis 7, 2685-2697, 2017.

38. Janda, A.; Vlaisavljevich, B.; Smit, B.; Lin, L.-C.* & Bell, A.T.* Effects of Pore and Cage Topology on Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High TemperatureJ. Phys. Chem. C 121, 1618-1638, 2017.

37. Becker, T.; Heinen, J.; Dubbeldam, D.; Lin, L.-C. & Vlugt, T.* Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74J. Phys. Chem. C 121, 4659-4673, 2017. 

36. Liou, K.-H.; Kang, D.-Y.*; and Lin, L.-C.*; Investigating the Potential of Single-walled Aluminosilicate Nanotubes in Water DesalinationChemPhysChem 18179-183, 2017. 


35. De Lange, M.F.; Lin, L.-C.; Gascon, J.; Vlugt, T.J.H. & Kapteijn, F.* Assessing the surface area of porous solids – limitations, probe molecules and methodsLangmuir 32, 12664-12675, 2016. 

34. Fan, Z.; Lin, L.-C.; Buijs, W.; Vlugt, T.J.H. & van Huis, M.A. Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligandsNature Communications 7, 11503, 2016. 

33. Braun, E.; Zurhelle, A.F.; Thijssen, W.; Kchnell, S.K.; Lin, L.-C.; Kim, J.; Thompson, J.A. & Smit, B., High-Throughput Computational Screening of Nanoporous Adsorbents for CO2 Capture from Natural GasMolecular Systems Design & Engineering 1, 175-188, 2016. 

32. Mercado, R.; Vlaisavljevich, B, Lin, L.-C.; Lee, K.; Lee, Y.; Mason, J.A.; Xiao, D.J.; Gonzalez, M.I.; Kapelewski, M.T.; Neaton, J.B. & Smit, B., Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic FrameworksJ. Phys. Chem. C 120, 12590-12604, 2016. 

31. (*Contributed equally) *Cohen-Tanugi, D.; *Lin, L.-C. & Grossman, J.C. Multilayer Nanoporous Graphene Membranes for Water DesalinationNano Lett. 16, 1027-1033, 2016. 

30. Janda, A.L.; Vlaisavljevich, B.; Lin, L.-C.; Smit, B. & Bell, A.T., Effects of zeolite structural confinement on adsorption thermodynamics and reaction kinetics for monomolecular cracking and dehydrogenation of n-butaneJ. Am. Chem. Soc. 138, 4739-4756, 2016.

29. Becker, T.; Dubbeldam, D.; Lin, L.-C. & Vlugt, T., Investigating polarization effects of CO2 adsorption in MgMOF-74J. Comput. Sci.15, 86-94, 2016.


Selected Honors:

2020    Charles E. MacQuigg Award for Outstanding Teaching, College of Engineering, The Ohio State University, USA
2020    Lumley Research Award, College of Engineering, The Ohio State University, USA
2019     Excellence in Publications Award, International Adsorption Society (IAS)
2013     DOW Excellence in Teaching Award, University of California – Berkeley, USA 
2012     Chevron Fellowship, USA
2012     Graduate Student Research Award, AICHE Separation Division, USA
2012     Government Fellowship for Study Abroad, Ministry of Education, Taiwan 
2010     Power Top-Off Award, University of California – Berkeley, USA