NTU Chemical Engineering – Chair

Shiang-Tai Lin Professor (Chairperson of ChE., NTU)
林祥泰 教授
Lab Info

Computational Molecular Engineering Laboratory

  • Education Background

B.S. Ch.E. National Taiwan University, 1994
Ph. D. Ch.E. University of Delaware, 2000

  • Research Topic

Molecular Simulations and Property Predictions
Our research focuses on the development of novel computational methods for the prediction of material properties and functions. Molecular design, i.e., the design of materials from the chemical structure of molecules, has become an important approach for the development of new materials. However, conventional approach of finding the link between property and molecular structure based on experimental trial and error is often costly and time-consuming. Recent advances in computational techniques provide a new alternative for material development. We have developed a reliable predictive method for the prediction of thermodynamic properties of phase behaviors of fluids. The statistical mechanical mode utilizes molecular interactions from modern computational chemistry and provides accurate predictions of properties within seconds. This method can provide thermodynamic information without input of any experimental data and can be useful for solvent screening and development of new chemical processes. In addition, we have developed a molecular simulation platform where one can create molecular models, conduct molecular dynamic simulations, and perform data analysis. This platform is useful for the understanding the microscopic properties and molecular structures of a material.

  • Recent Research Topic

Predictions of Liquid Phase Thermodynamic Properties from Exact Liquid Activity Coefficient Models, NSC 98-2221-E-002 -087 -MY3 08/01/2009 -07/31/2011

  • Honor
  1. Proposal committee, MOST (2018)
  2. Outstanding Teaching Award, NTU (2017)
  3. Plenary speaker at Molecular Modeling and Simulation: Natural Science Meets Engineering (2015)
  4. Keynote speaker at 8th Sino-US conference of Chemical Engineering (2015)
  5. PanSci invited speaker (2014)
  6. KAIST ICC Global Lecturer (2012)
  7. Outstanding Chemical Engineering Article of the Year, TWIChE (2012)
  8. Outstanding Mentor Award, NTU (2012)
  9. Young Investigator Award, MOST (2012)
  10. Distinguished Professor Award, Bowei Lee Education Foundation (2011)
  11. Honorable Mention, Sixth Industrial Fluid Properties Simulation Challenge (2010)
  12. Best Poster APJ Award, APCChE (2010)
  13. Ta-You Wu Memorial Award, NSC (2010)
  14. Champion, Fifth Industrial Fluid Properties Simulation Challenge (2008)
  15. TWIChE’s Yong Faculty Award (2007)
  16. Intel Research Quad Core Seeding Program, Intel (2007)
  17. Excellent Teaching Award, NTU (2007-2013)
  18. Editorial board member, Journal of the Taiwan Institute of Chemical Engineers (2015-present)
  19. Committee member, Education Section, Taiwan Institute of Chemical Engineers (2016-2017)
  1. T. Vikramaditya, and S.-T. Lin, Assessing the Role of Hartree-Fock Exchange, Correlation Energy and Long Range Corrections in Evaluating Ionization Potential and Electron Affinity in Density Functional Theory. J. Comput. Chem., 38 (21), 1844–1852, 2017.
  2. H. Lo, M.-T. Lee, and S.-T. Lin, Water Vacancy Driven Diffusion in Clathrate Hydrates: Molecular Dynamics Simulation Study. J. Phys. Chem. C, 121 (15), 8280–8289, 2017.
  3. B.-S. Lee, and S.-T. Lin, The Origin of Ion-Pairing and Redissociation of Ionic Liquid. J. Phys. Chem. B, 121 (23), 5818–5823, 2017.
  4. R. Fingerhut, W.-L. Chen, A. Schedemann, W. Cordes, J. Rarey, C.-M. Hsieh, J. Vrabec, and S.-T. Lin, Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria. Ind. Eng. Chem. Res., 56 (35), 9868–9884, 2017.
  5. W.-L. Chen, and S.-T. Lin, Explicit consideration of spatial hydrogen bonding direction for activity coefficient prediction based on implicit solvation calculations. Phys. Chem. Chem. Phys., 19, 20367-20376, 2017
  6. C.-Y. Chen⁠, L.-H. Wang, C.-M. Hsieh, and S.-T. Lin, Prediction of solid-liquid-gas equilibrium for binary mixtures of carbon dioxide + organic compounds from approaches based on the COSMO-SAC model. J. Supercrit. Fluids, 133, 318-329, 2017.
  7. B.-S. Lee, and S.-T. Lin, Prediction and Screening of Solubility of Pharmaceuticals in Single- and Mixed-Ionic Liquids using COSMO-SAC model. AIChE J., 63 (7), 3096–3104, 2017. (SCI,EI).
  8. L. Yang, C.-W. Chang, and S. T. Lin, A Novel Multiscale Approach for Rapid Prediction of Phase Behaviors with Consideration of Molecular Conformations. AIChE J., 62 (11), 4047–4054, 2016. (SCI,EI).
  9. J. Y. Wu, L. J. Chen, Y. P. Chen, and S. T. Lin, Molecular dynamics study on the nucleation of methane + tetrahydrofuran mixed guest hydrate. Phys. Chem. Chem. Phys., 18, 9935-9947, 2016. (SCI,EI).
  10. C.-K. Chu, S.-T. Lin, Y.-P. Chen, P.-C. Chen, and L.-J. Chen, Chain length effect of ionic liquid 1-alkyl-3-methylimidazolium chloride on the phase equilibrium of methane hydrate. Fluid Phase Equilib., 413, 57-64, 2016. (SCI,EI).
  11. W.-L. Chen, C.-M. Hsieh, L. Yang, C.-C. Hsu, and S.-T. Lin, A Critical Evaluation on the Performance of COSMO-SAC Models for Vapor-Liquid and Liquid-Liquid Equilibrium Predictions based on Different Quantum Chemical Calculations. Ind. Eng. Chem. Res., 55 (34), 9312–9322, 2016. (SCI,EI).
  12. C.-S. Chen, and S.-T. Lin, Prediction of pH Effect on the Octanol-Water Partition Coefficient of Ionizable Pharmaceuticals. Ind. Eng. Chem. Res., 55 (34), 9284–9294, 2016. (SCI,EI).
  13. B.S. Lee and S.T. Lin, “A Priori Prediction of Dissociation Phenomena and Phase Behaviors Ionic Liquids”, Ind. Eng. Chem. Res.,54:(36) 9005 – 9012, 2015. (SCI,EI).
  14. L.H. Wang, C.M. Hsieh, and S.T. Lin, “Improved Prediction of Vapor Pressure for Pure Liquids and Solids from the PR plus COSMOSAC Equation of State”, Ind. Eng. Chem. Res.,54:(41) 10115-10125, 2015. (SCI,EI).
  15. J.C. Lee, J.D. Chai, and S.T. Lin, “Assessment of density functional methods for exciton binding energies and related optoelectronic properties”, RSC Advances,5:(123) 101370-101376, 2015. (SCI,EI).
  16. L. Yang and S.T. Lin, “Rapid prediction of solvation free energy and vapor pressure of liquid and solid from molecular dynamics simulation”, AIChE J.,61:(7) 2298-2306, 2015. (SCI,EI).
  17. J.Y. Wu, L.J. Chen, Y.-P. Chen, and S.T. Lin, “Molecular Dynamics Study on the Growth Mechanism of Methane Plus Tetrahydrofuran Mixed Hydrates”, J. Phys. Chem. C, 119 (34): 19883-19890, 2015. (SCI, EI)
  18. J.Y. Wu, L.J. Chen, Y.-P. Chen, and S.T. Lin, “Molecular Dynamics Study on the Equilibrium and Kinetic Properties of Tetrahydrofuran Clathrate Hydrates”, J. Phys. Chem. C, 119 (3): 1400-1409, 2015. (SCI, EI)
  19. C.K. Chu, P.C. Chen, Y.P. Chen, S.T. Lin, and L.-J. Chen, “Inhibition effect of 1-ethyl-3-methylimidazolium chloride on methane hydrate equilibrium”, J. Chem. Therm.,91:(141-145, 2015. (SCI,EI).
  20. T.J. Lin, and S.T. Lin, “Theoretical Study on the Torsional Potential of Alkyl, Donor, and Acceptor Substituted Bithiophene: The Hidden Role of Noncovalent Interaction and Backbone Conjugation”, Phys. Chem. Chem. Phys., 17 (6): 4127-4136, 2015. (SCI, EI)