Li-Chiang Lin

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:

2020

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 Zeolites, Ind. 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 Zeolites, Ind. Eng. Chem. Res., in press, 2020. 

70. Zou, C.; Lin, L.-C.* Potential and Design of Zeolite Nanosheets as Pervaporation Membranes for Ethanol Extraction, Ind. 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 Method, J. 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) Approach, J. 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 Water, J. Phys. Chem. C, 124, 1438-1445, 2020.

2019 

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 solution, Phys. 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 SO₂, J. 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 Improvements, J. 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 Desalination, J. 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 Oxides, J. 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 Applications, Mol. 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 Electrodes, J. 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 Theory, Environ. 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. Travert, Chem. Eur. J., 25 (29), 7225-7226, 2019.

2018

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-74, Phys. 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 Mechanics, J. 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 Capture, J. 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 Extraction, Chem. 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 Frameworks, Chem. 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 materials, J. 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 Desalination, ACS 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 Zeolites, J. 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 Anions, Langmuir, 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 Zeolites, J. 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 Theory, ChemPhysChem, 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-801, J. Phys. Chem. C, 122, 5545-5552, 2018. 

2017

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 Amines, Journal 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 Desalination, J. 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 Zeolites, ACS 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 Temperature, J. 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-74, J. 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 Desalination, ChemPhysChem 18, 179-183, 2017. 

2016

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 methods, Langmuir 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 pseudoligands, Nature 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 Gas, Molecular 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 Frameworks, J. 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 Desalination, Nano 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-butane, J. 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-74, J. 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