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Journal Articles

2020 (6 articles as of 06/18/2020)

71. Chang, Te-An; Hsu, Wan-Ju; Hung, Ting-Hsiang; Hu, Ssu-Wei; Tsao, Heng-Kwong; Zou, Changlong; Lin, Li-Chiang; Kang, Yu-Hao ; Chen, Jiun-Jen*; Kang, Dun-Yen* Toward Long-lasting Low-haze Anti-fog Coatings through the Deposition of ZeolitesInd. Eng. Chem. Res., 59 (29), 13042–13050, 2020. 

70. Zou, C.; Lin, L.-C.* Potential and Design of Zeolite Nanosheets as Pervaporation Membranes for Ethanol ExtractionInd. Eng. Chem. Res., 59 (28), 12845–12854, 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., 11 (14), 5412–5417, 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, 491, 114537, 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, 124 (21), 11428–11437, 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 (2), 1438-1445, 2020.

2019 (11 articles)

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 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. Travert, Chem. Eur. J., 25 (29), 7225-7226, 2019.

2018 (12 articles)

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 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 (7 articles)

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 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-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 18, 179-183, 2017. 

2016 (7 articles)

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 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 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-74J. Comput. Sci.15, 86-94, 2016.

2015 (7 articles)

28. Lin, L.-C. & Grossman, J.C. Atomistic Understandings of Reduced Graphene Oxide as an Ultrathin-Film Nanoporous Membrane for Separations, Nature Communications 6, 8335, 2015.

27. Lin, L.-C.; Choi, J. & Grossman, J.C. Two-dimensional Covalent Triazine Framework as an Ultrathin-Film Nanoporous Membrane for Desalination, Chem. Commun. 51, 14921-14924, 2015. 

26. (*Contributed equally) *Lee, K.; *Howe, J.; *Lin, L.-C.; Smit, B. & Neaton, J.B. Small Molecule Adsorption in Open-Site Metal-Organic Frameworks: a Systematic Density Functional Theory Study for Rational Design, Chem. Mater. 27, 668-678, 2015. 

25. (*Contributed equally) *Peng, X.; *Lin, L.-C.; Sun, W. & Smit, B. Water Adsorption in Metal-Organic Frameworks with Open-Metal Sites, AICHE J. 61, 677-687, 2015. 

24. Braun, E.; Chen, J.J.; Schnell, S.K.; Lin, L.-C.; Reimer, J.A. & Smit, B. Nanoporous Materials can Tune the Critical Point of a Pure Substance, Angew. Chem. Int. Ed. 54, 14349-14352, 2015. 

23. de Lange, M.; Van Velzen, B.; Ottevanger, C.; Verouden, K.; Lin, L.-C.; Vlugt, T.; Gascon, J. & Kateijn, F. Metal-Organic Frameworks in Adsorption Driven Heat Pumps: The Potential of Alcohols as Working Fluid, Langmuir 31, 12783-12796, 2015. 

22. Janda, A.L.; Vlaisavljevich, B.; Lin, L.-C.; Sharada, S.M.; Smit, B.; Head-Gordon, M. & Bell, A.T. Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of N-alkanes on Brønsted-acid Sites in Zeolites, J. Phys. Chem. C. 119, 10427-10438, 2015.

2014 (9 articles)

21. (*Contributed equally) *Liu, H.; *Liu, B.; *Lin, L.-C.; Chen, G.-J.; Wu, Y.-Q.; Wang, J.; Gao, X.-T.; Lv, Y.-L.; Pan, Y.; Zhang, X.-X.; Zhang, X.-R.; Yang, L.-Y.; Sun, C.-Y.; Smit, B. & Wang, W.-C. A Hybrid Absorbent-Adsorbent Method to Efficiently Capture Carbon, Nature Communications 5, 5147, 2014.

20. Lin, L.-C.; Lee, K, Gagliardi; L., Neaton, J.B. & Smit, B. Force Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks, J. Chem. Theory Comput. 10, 1477-1488, 2014.

19. (*Contributed equally) *Borycz, J.; *Lin, L.-C.; Bloch, E.D.; Kim, J.; Dzubak, A.L.; Maurice, R.; Semrouni, D.; Lee, K.; Smit, B. & Gagliardi, L. CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations, J. Phys. Chem. C 118, 12230-12240, 2014.

18. Huck, J.M.; Lin, L.-C.; Berger, A.; Shahrak, M.N.; Martin, R.L.; Bhown, A.S.; Haranczyk, M.; Reuter, K. & Smit, B.  Evaluating different classes of porous materials for carbon capture, Energy Environ. Sci. 7, 4132-4146, 2014.

17. Sun, W.; Lin, L.-C.; Peng, X. & Smit, B. Computational Screening of Porous MOFs and Zeolites for the Removal of SO2 and NOx in the Flue Gases: a Molecular Simulation Study, AICHE J. 60, 2314-2323, 2014.

16. Simon, C.; Kim, J.; Lin, L.-C.; Martin, R.L.; Haranczyk, M. & Smit, B. Optimizing Nanoporous Materials for Gas Storage, Phys. Chem. Chem. Phys. 16, 5499-5513, 2014. ***Selected as the cover of the issue

15. Lee, J.; Isley, W.C.; Dzubak, A.L.; Verma, P.; Stoneburner, S.J.; Lin, L.-C.; Howe, H.D.; Bloch, E.D.; Reed, D.A.; Hudson, M.R.; Brown, C.M.; Long, J.R.; Neaton, J.B.; Smit, B.; Cramer, C.H.; Truhlar, D.G. & Gagliardi, L. Design of a Metal-Organic Framework with Enhanced Back Bonding for the Separation of N2 and CH4, J. Am. Chem. Soc. 136, 698-704, 2014.

14. Kim, J.; Lin, L.-C.; Lee, K.; Neaton, J.B. & Smit, B. Efficient Determination of Accurate Force Fields for Porous Materials Using Ab-initio Total Energy Calculations, J. Phys. Chem. C 118, 2693-2701, 2014.

13. Bloch, E.D.; Hudson, M.R.; Mason, J.A.; Chavan, S.; Crocella, V.; Howe, J.D.; Lee, K.; Dzubak, A.L.; Queen, W.K.; Zadrozny, J.M.; Geier, S.J.; Lin, L.-C.; Gagliardi, L.; Smit, B.; Neaton, J.B.; Brodiga, S.; Brown, C.M. & Long, J.R. Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations, J. Am. Chem.  Soc. 136, 10752-10761, 2014.

2013 (7 articles)

12. Lin, L.-C.; Kim, J.; Kong, X.; Scott, E.; McDonald, T.M.; Long, J.R.; Reimer, J.A. & Smit, B. Understanding CO2 Dynamics in Metal-Organic Frameworks with Open Metal Sites, Angew. Chem. Int. Ed. 52, 4410-4413, 2013, ***Selected as the inside cover of the issue

11. Kim, J.; Abouelnasr, M.; Lin, L.-C. & Smit, B. Large-scale Screening of Zeolite Structures for CO2 Membrane Separation, J. Am. Chem.  Soc. 135, 7545-7552, 2013.

10. Swisher, J.A.; Lin, L.-C.; Kim, J. & Smit, B. Evaluating Mixture Adsorption Models Using Molecular Simulation, AICHE J. 59, 3054-3064, 2013.

9. Haranczyk, M.; Lin, L.-C.; Lee, K.; Neaton, H.B. & Smit, B. Methane Storage Capabilities of Diamond Analogues, Phys. Chem. Chem. Phys. 15, 20937-20942, 2013.

8. Martin, R.L.; Lin, L.-C.; Jariwala, K.; Smit, B. & Haranczyk, M. Mail-Order Oganic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules, J. Phys. Chem. C 117, 12159-12167, 2013. ***Selected as the cover of the issue 

7. Planas, N.; Dzubak, A.L.; Poloni, R.; Lin, L.-C.; McManus, A.; McDonald, T.M.; Neaton, J.B.; Long, J.R.; Smit, B. & Gagliardi, L. The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework, J. Am. Chem. Soc. 135, 7402-7405, 2013.

6. Kim, J.; Maiti, A.; Lin, L.-C.; Stolaroff, J.K.; Smit, B. & Aines, R.D. New Materials for Methane Capture from Dilute and Medium-concentration Sources, Nature Communications 4, 1694, 2013.

2012 (5 articles)

5. (*Contributed equally) *Kim, J.; *Lin, L.-C.; Swisher, J.A.; Haranczyk, M & Smit, B. Prediction Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture, J. Am. Chem. Soc. 134, 18940-18943, 2012.

4. Lin, L.-C.; Berger, A.H.; Martin, R.L.; Kim, J.; Swisher, J.A.; Jariwala, K.; Rycroft, C.H.; Bhown, A.S.; Deem, M.W.; Haranczyk, M. & Smit, B. In Silico Screening of Carbon-Capture Materials, Nature Materials 11, 633-641, 2012.

3. (*Contributed equally) *Kim, J.; *Lin, L.-C.; Martin, R.L.; Swisher, J.A.; Haranczyk, M. & Smit, B. Large-scale Computational Screening of Zeolites for Ethane/Ethene Separation, Langmuir 28, 11914-11919, 2012.

2. (*Contributed equally) *Dzubak, A.L.; *Lin, L.C.; Kim, J.; Swisher, J.A.; Poloni, R.; Maximoff, S.N.; Smit, B. & Gagliardi, L. Ab Initio Carbon Capture in Open-site Metal-Organic Frameworks, Nature Chemistry 4, 810-816, 2012.

1. Martin R.L.; Willems, T.F.; Lin, L.-C.; Kim, J.; Swisher, J.A.; Smit, B. & Haranczyk, M. Similarity-driven Discovery of Porous Materials for Adsorption-based Separations, ChemPhysChem 13(16), 3595-3597, 2012. ***Selected as the cover of the issue