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:

2024 (3 articles, as of 02/5/2024)

Silori, G.; Chien, S.-C.; Lin, L.-C.; Ho, K.-C.*, A Memory-Rich Conjugated Microporous Polymer-Based Electrochromic Framework Through Two-in-One Metal Catalyst Free Route, Chem. Eng. J., accepted, 2024. 

Wang, Y.-M; Datar, A.; Xu, Z.-X.; Lin, L.-C.* In Silico Screening of Metal-organic Frameworks for Water Harvesting, J. Phys. Chem. C, 128, 384-395. 2024.

Lyu, Q.*; Lin, L.-C.* Rational Design of Reverse Osmosis Membranes for Boron Removal: A Counter-intuitive Relationship between Boron Rejection and Pore Size, Sep. Purif. Technol., 331, 125699. 2024.

 

2023 (13 articles or book chapters)

Ishan, P.; Lin, L.-C.; Chen, C.-C.; Howe, J.* Understanding Carbon Monoxide Binding and Interactions in M-MOF-74 (M = Mg, Mn, Ni, Zn), Langmuir, in press. 2023.

Huang, M.-Y.; Lyu, Q.*; Chien, S.-C.; Lin, L.-C.* Design of Nanoporous Materials as Reverse Osmosis Membranes for Boron Removal: Pore Shape Matters, J. Phys. Chem. C, 127, 21740-21748. 2023.

Chen, H.-C.; Lin, L.-C.* Computing Mixture Adsorption in Porous Materials through Flat Histogram Monte Carlo, Langmuir, 39, 15380-15390. 2023.

Wang, T.-Y.; Zou, C.; Lin, L.-C.* Asymmetric Nanoporous Membranes for Ethanol/Water Pervaporation Separation and their Design, Phys. Chem. Chem. Phys., 25, 27244-27249. 2023.

Xu, Z.; Wang, Y.; Lin, L.-C.*; Connectivity Analysis of Adsorption Sites in Metal-organic Frameworks for Facilitated Water Adsorption, ACS Appl. Mater. Interfaces, 15, 47081-47093, 2023.

Ma, S.; Zou, C.; Chen, T.-Y.; Paulson, J.; Lin, L.-C.*; Bakshi, B.*, Understanding Rapid PET Degradation via Reactive Molecular Dynamics Simulation and Kinetic Modeling, J. Phys. Chem. A, 127, 7323-7334, 2023.

Lin, M.-H.; Lin, L.-C.*, Simultaneously Probing Gaseous Diffusion and Adsorption Properties in Porous Materials Using Molecular Dynamics Simulations, J. Phys. Chem. C, 127, 17497-17507, 2023.

Sung, I.-T.; Lin, L.-C.*, In Silico Study of Metal-Organic Frameworks for CO2/CO Separation: Molecular Simulations and Machine Learning, J. Phys. Chem. C, 127, 13886-13899, 2023.

Torrones, G.G; Chen, Y.; Datar, A.; Lin, L.-C.; Kulik, H.J.; Chung, Y.G., I.-T.; Accessible Interface for Surface Area Calculation of Materials from Adsorption Isotherms, Journal of Open Source Software, 8(86), 5429, 2023.

Liu, Q.; Cho, S.G.; Hillard, J.; Wang, T.-H.; Chien, S.-C.; Lin, L.-C.; Co, A.; Wade, C.R.*, Inverse CO2/C2H2 Separation with MFU-4 and Selectivity Reversal via Postsynthetic Ligand Exchange, Angew. Chem. Int. Ed., 62, e202218854, 2023.

Datar, A.; Lyu, Q.; Lin, L.-C.*, Machine-learning-aided Discovery of Nanoporous Materials for Energy- and Environmental-related Applications, Book Chapter in "AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials", Wiley, 2023. 

Hung, H.-L., Iizuka, T., Deng, X., Lyu, Q., Oe, N., Lin, L.-C.*, Hosono, N.*, Kang, D.-Y,* Engineering Gas Separation Property of Metal-organic Framework Membranes via Polymer Insertion, Sep. Purif. Technol., 310, 123115, 2023.

Chen, T.-Y.; Deng, X.; Lin, L.-C., Ho, W.S.W.*, 13C NMR Study of Amino Acid Salts in Facilitated Transport Membranes for Post-Combustion Carbon Capture, J. Membr. Sci., 671, 121309, 2023.

 

2022 (16 articles)

Deshpande, N.; Chen, J.-Y.; Kobayashi, T.; Cho, E. H.; Pineault, H; Lin, L.-C.; Brunelli. N*, Investigating the impact of micropore volume of aminosilica functionalized SBA-15 on catalytic activity for amine-catalyzed reactions, J. Catal., 414, 356-365 2022. 

Datar, A.; Yoon, S.; Lin, L.-C.*; Chung. Y*, Brunauer-Emmett-Teller (BET) Areas from Nitrogen and Argon Isotherms are Similar, Langmuir, 38, 11631-11640, 2022. 

Chiou, D.-H., Chuang, Y.-C., Chang, C.-K., Hsu, C.-H., Lin, L.-C., Kang, D.-Y.*, X-ray Diffraction for Probing Free Energy Profiles and Self-diffusivity of Gases in Metal-organic Frameworks, CrystEngComm, 24, 6302-6308, 2022.

Lai, J.-Y., Wang, T.-Y., Zou, C., Chen, J.-J.*, Lin, L.-C.*, Kang, D.-Y.*, Highly Selective MOF-303 Membrane for Alcohol Dehydration, J. Membr. Sci., 661, 120879, 2022.

Deng, X., Han, Y.*, Lin, L.-C.*, Ho, W.S.W.*, A New Measurement of Amine Steric Hindrance - N Exposure, Sep. Purif. Technol., 299, 121601, 2022.

Kang, D.-Y.*, Lee, J.-S.*, Lin, L.-C.*, X-Ray Diffraction and Molecular Simulations in the Study of Metal-Organic Frameworks for Membrane Gas Separation, Langmuir, 38, 9441–9453, 2022. 

Lin, L.-C.*, Computational Study of Alkane Adsorption in Brønsted-acid Zeolites for More Efficient Alkane Cracking, Langmuir, 38, 7665–7677, 2022. *Invited Feature Article

Yang, C.-T.; Pandey, I.; Trinh, D.; Tong, T.; Chen, C.-C.; Howe, J.D.; Lin, L.-C.*, Deep Learning Neural Network Potential for Simulating Gaseous Adsorption in Metal-Organic Frameworks, Materials Advances, 3, 5299-5303, 2022.

林立強*, “利用分子模擬協助發展最佳孔洞材料於空氣中水氣之捕捉”, 化工會刊, 69(2), 65-79, 2022.

Sun, C.; Lyu, Q.; Si, Y.; Tong, T.; Lin, L.-C.; Yang, F.; Tang, C.Y.; Dong, Y., Superhydrophobic Carbon Nanotube Network Membranes for Membrane Distillation: High-throughput Performance and Transport Mechanism, Environ. Sci. Technol., 56, 5775–5785, 2022.

Fu, M.; Deng, X.; Wang, S.-Q; Yang, F.; Lin, L.-C.*; Zaworotko, M.J.*; Dong, Y.*, Scalable Robust Nano-porous Zr-based MOF adsorbent with High-Capacity for Sustainable Water Purification, Sep. Purif. Technol., 288, 160620, 2022.

Datar, A.; Witman, M.; Lin, L.-C.*, Response to Comment on “Monte Carlo Simulations for Water Adsorption in Porous Materials: Best Practices and New Insights”, AIChE J., 68, e17684, 2022.

Deng, X.; Han, Y.*; Lin, L.-C.*; Ho, W.S.W.*, Computational Prediction of Water Sorption in Facilitated Transport Membranes, J. Phys. Chem. C, 126, 3661-3670, 2022.

Hung, T.-H.; Xu, Z.-H.; Kang, K.-Y.; Lin, L.-C.*, Chemistry-encoded Convolutional Neural Networks for Predicting Gaseous Adsorption in Porous Materials, J. Phys. Chem. C, 126, 2813-2822 2022.

Chen, T.-Y.; Deng, X.; Lin, L.-C., Ho, W.S.W.*, New Sterically Hindered Polyvinylamine-containing Membranes for CO2 Capture from Flue Gas, J. Membr. Sci., 645, 120195, 2022.    

Wang, X.; Lyu, Q.; Tong, T.; Sun, K.; Lin, L.-C.; Tang, C.Y.; Yang, F.; Guiver, M.D.*; Quan, X.*; Dong, Y.*, Robust Ultrathin Nanoporous MOF Membrane with Intra-crystalline Defects for Fast Water Transport, Nature Communications, 13, 266, 2022.    

 

2021 (14 articles)

Yang, C.-T.; Deng, X.; Lin, L.-C.*, In Silico Screening of Zeolites for Highly Selective Adsorption of Central C-C Bonds Toward More Effective Alkane Cracking, Ind. Eng. Chem. Res., 60, 15174-15183, 2021.  

Datar, A.; Witman, M.; Lin, L.-C.*, Monte Carlo Simulations for Water Adsorption in Porous Materials: Best Practices and New Insights, AIChE J., 67, e17447, 2021. 

Hung, T.-H.; Lyu, Q.; Lin, L.-C.* & Kang, K.-Y.*, Transport-Relevant Pore Limiting Diameter for Molecular Separations in Metal-Organic Framework Membranes, J. Phys. Chem. C, 125, 20416-20425, 2021.

Hu, J.; Gu, X,; Lin, L.-C.*; Bakshi, B.*, Toward Sustainable Metal-Organic Frameworks for Post-Combustion Carbon Capture by Life Cycle Assessment and Molecular Simulation, ACS Sustain. Chem. Eng., 9, 12132-12141, 2021.

Kan, M.-Y.; Lyu, Q,; Chu, Y.-H.; Hsu, C.-C.; Lu, K.-L.; Lin, L.-C.*; Kang, D.-Y.*, Suppressing Defect Formation in Metal-organic Framework Membranes via Plasma-assisted Synthesis for Gas Separations, ACS Appl. Mater. Interfaces, 13, 41904-41915, 2021. 

Guo, J.-C.; Zou, C.; Chen, J.-J.*; Lin, L.-C.* & Kang, K.-Y.*, NaP1 zeolite membranes with high selectivity for water-alcohol pervaporation, J. Membr. Sci., 639, 119762, 2021. 

Hung, T.-H.; Deng, X.; Lyu, Q.; Lin, L.-C.* & Kang, K.-Y.*, Coulombic effect on permeation of CO2 in metal-organic framework membranes, J. Membr. Sci., 639, 119742, 2021. 

An, H.; Cho, K.Y.; Lyu, Q.; Chiou, D.-S.; Nam, K.J.; Kang, K.-Y.*, Lin, L.-C.* & Lee, J.S.*, Facile Defect Engineering of Zeolitic Imidazolate Frameworks Towards Enhanced C3H6/C3H8 Separation Performance, Adv. Funct. Mater., 32, 2105577, 2021.

Hsieh, Y.-H.; Zou, C.; Chen, J.-J.*; Lin, L.-C.* & Kang, D.-Y.*, Pillared-bilayer Metal-organic Framework Membranes for Dehydration of Isopropanol, Microporous Mesoporous Mat., 326, 111344, 2021.

Shin, J.H.; Kan, M.-Y.; Oh, J.-W.; Yu, H.J.; Kim, J.-H., Lin, L.-C.; Kang, D.-Y.; Lee, J. S.* Solubility Selectivity-Enhanced SIFSIX-3-Ni-Containing Mixed Matrix Membranes for Improved CO2/CH4 Separation Efficiency, J. Membr. Sci., 633, 119390, 2021.

Liu, Y.; Lyu, Q.; Wang, Z.; Sun, Y.; Li, C.; Sun, S.; Lin, L.-C.*; Hu, S.* A Flame-Retardant Post-Synthetically Functionalized COF Sponge as Absorbent for Spilled Oil Recovery, J. Mater. Sci., 56, 13031-13042, 2021.

Cho, E.H.; Lin, L.-C.* Nanoporous Material Recognition via 3D Convolutional Neural Networks: Prediction of Adsorption Properties, J. Phys. Chem. Lett., 12 (9), 2279-2285, 2021.

Datar, A.; Witman, M.; Lin, L.-C.* Improving Computational Assessment of Porous Materials for Water Adsorption Applications via Flat Histogram Methods, J. Phys. Chem. C, 125 (7), 4253-4266, 2021.     

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, Adv. Funct. Mater., 31 (4), 2006924, 2021.

 

2020 (8 articles)

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, 124 (50), 27580–27591, 2020.

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, 124 (46), 25322–25330, 2020.

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. 

Zou, C.; Lin, L.-C.* Potential and Design of Zeolite Nanosheets as Pervaporation Membranes for Ethanol Extraction, Ind. Eng. Chem. Res., 59 (28), 12845–12854, 2020.

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., 11 (14), 5412–5417, 2020. 

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, 491, 114537, 2020. 

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, 124 (21), 11428–11437, 2020.  

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 (2), 1438-1445, 2020.

 

2019 (11 articles)

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.

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.

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.

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.

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.

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.

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.

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.

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. 

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.

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.

 

Selected Honors:

• World’s Top 2% of Scientists List, 2023
• Ta-You Wu Memorial Award (吳大猷先生紀念獎), National Science and Technology Council, 2023
• PCCP Emerging Lectureship Award, RSC, 2023
• Academic Advancement Award (學術勵進獎), Taiwan Institute of Chemical Engineers, 2023
• LCY Outstanding Young Scholar, LCY Education Foundation, 2022
• Young Scholar Award, Taiwan Membrane Society, 2022
• World’s Top 2% of Scientists List, 2022
• I&EC Research Class of Influential Researchers - The Americas, 2021
• World’s Top 2% of Scientists List, 2021
• AIChE (American Institute of Chemical Engineers) Futures, 2021
• Yushan Young Scholar, Ministry of Education, Taiwan, 2021
• Alumni Award for Distinguished Teaching  (the Ohio State University) - the highest teaching honor, 2021
• Charles E. MacQuigg Award for Outstanding Teaching (the Ohio State University), 2020
• Lumley Research Award (the Ohio State University), 2020
• World’s Top 2% of Scientists List, 2020
• Sciolog Fellow for Negative Emissions Science, 2020
• Inaugural holder of the Umit Ozkan Professorship (the Ohio State University), 2019-2021
• Excellence in Publication Award (triennial, International Adsorption Society), 2019
• DOW Excellence in Teaching Award, 2013
• Chevron Fellowship, 2013
• Graduate Student Research Award, AICHE Separation Division, 2012