Shiang-Tai Lin Professor

林祥泰 教授


email: stlin



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 Simulation for Engineering Problems

The broader scope of my research interests is the application of modern computational chemistry in traditional chemical engineering disciplines to strengthen our knowledge from the molecular level, to assist resolving existing problems, and, possibly, to stimulate the innovation of new sciences. The approach taken is the hierarchical computational method, in which a complicated chemical engineering problem is broken down into a set of small problems at different time and dimensional scales. Appropriate modern computational techniques are then applied to each problem. My research group is focusing on the fundamental developments as well as application of the computational hierarchy. Theoretical work and examples of application include:

1. development of ab initio solvation theory

2. fast free energy estimation from molecular simulations

3. understanding fate of pollutants in the environment

4. prediction of phase equilibria of organics and polymers

5. development of new fuel cell membranes

6. molecular devices.

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


18. 2012, KAIST ICC Global Lecturer

17. 2012, Outstanding Chemical Engineering Article of the Year, Taiwan Institute of Chemical Engineers

16. 2012, NTU Outstanding Mentor Award

15. 2012, NTU Outstanding Teaching Award

14. 2011, Distinguish Professor Award for Academic and Research, Bowei Lee Education Foundation

13. 2010, Honorable Mention in the Sixth Industrial Fluid Properties Simulation Challenge

12. 2010, APCChE Best Poster APJ Award 

11. 2010, APCChE Best Poster Paper Award (2 posters)

10. 2010, NSC Ta-You Wu Memorial Award

9. 2010, NTU Outstanding Teaching Award

8. 2009, NTU Outstanding Teaching Award
7. 2008, Champion in the Fifth Industrial Fluid Properties Simulation Challenge
6. 2008, NTU Outstanding Teaching Award
5. 2007, Young Faculty Award, Taiwan Institute of Chemical Engineers
4. 2007, NTU Outstanding Teaching Award
3. Taiwan Institute of Chemical Engineers, member (since 2004)
2. American Chemical Society, associate member (since 2000)
1. American Institute of Chemical Engineers, associate member (since 1999)
The Representative Publication Recent 5-years Publication

1. W.Y. Ko, L.J. Chen, S.T. Lin, and Y.P. Chen, “Measurements for the Dissociation Conditions of Methane Hydrate in the Presence of 1,3,5-Trioxane and Oxolan-2-ylmethanol”, J. Chem. Eng. Data, 56 (8): 3406-3410, 2011.

2. Y.-C. Huang, J.-H. Hsu, Y.-C. Liao, W.-C. Yen, S.-S. Li, S.-T. Lin, C.-W. Chen, and W.-F. Su, “Employing an amphiphilic interfacial modifier to enhance the performance of a poly(3-hexyl thiophene)/TiO2 hybrid solar cell”, J. Mater. Chem., 21 4450- 4456, 2011.

3. S.-N. Huang, T.A. Pascal, W.A. Goddard, P.K. Maiti, and S.-T. Lin, “Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model”, J. Chem. Theory Comput., 7 (6): 1893–1901, 2011.

4. M.T. Hsieh and S.T. Lin, “A Predictive Model for the Excess Gibbs Free Energy of Fully Dissociated Electrolyte Solutions”, AIChE J., 57 (4): 1061-1074, 2011.

5. C.M. Hsieh, S. Wang, S.T. Lin, and S.I. Sandler, “A Predictive Model for the Solubility and Octanol-Water Partition Coefficient of Pharmaceuticals”, J. Chem. Eng. Data, 56 (4): 936-945, 2011.

6. C.M. Hsieh and S.T. Lin, “First-Principles Prediction of Vapor-Liquid-Liquid Equilibrium from the PR plus COSMOSAC Equation of State”, Ind. Eng. Chem. Res., 50 (3): 1496-1503, 2011.

7. Y.T. Tung, L.J. Chen, Y.P. Chen, and S.T. Lin, “The Growth of Structure I Methane Hydrate from Molecular Dynamics Simulations”, J. Phys. Chem. B, 114 (33): 10804-10813, 2010.

8. S.T. Lin, P.K. Maiti, and W.A. Goddard, “Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations”, J. Phys. Chem. B, 114 (24): 8191-8198, 2010.

9. P.C. Kuo, L.J. Chen, S.T. Lin, and Y.P. Chen, “Measurements for the Dissociation Conditions of Methane Hydrate in the Presence of 2-Methyl-2-propanol”, J. Chem. Eng. Data, 55 (11): 5036-5039, 2010.

10. C.M. Hsieh, S.I. Sandler, and S.T. Lin, “Improvements of COSMO-SAC for vapor-liquid and liquid-liquid equilibrium predictions”, Fluid Phase Equilib., 297 (1): 90-97, 2010.

11. C.M. Hsieh and S.T. Lin, “Prediction of liquid-liquid equilibrium from the Peng-Robinson plus COSMOSAC equation of state”, Chem. Eng. Sci., 65 (6): 1955-1963, 2010.

12. A. Debnath, B. Mukherjee, K.G. Ayappa, P.K. Maiti, and S.T. Lin, “Entropy and dynamics of water in hydration layers of a bilayer”, J. Chem. Phys., 133 (17): 174704, 2010.

13. W.-C. Yen, B. Pal, J.-S. Yang, Y.-C. Hung, S.-T. Lin, C.-Y. Chao, and W.-F. Su, “Synthesis and Characterization of Low Bandgap Copolymers Based on Indenofluorene and Thiophene Derivative”, J. Polym. Sci., Part A: Polym. Chem., 47 (19): 5044 - 5056, 2009.

14. S. Wang, S.T. Lin, S. Watanasiri, and C.C. Chen, “Use of GAMESS/COSMO program in support of COSMO-SAC model applications in phase equilibrium prediction calculations”, Fluid Phase Equilib., 276 (1): 37-45, 2009.

15. S.-T. Lin, M.-K. Hsieh, C.-M. Hsieh, C.-C. Hsu, and S.-N. Huang, “Reply to " Comment on "Towards the development of theoretically correct liquid activity coefficient models""“, J. Chem. Therm., 41 (11): 1314-1316, 2009.

16. S.T. Lin, M.K. Hsieh, C.M. Hsieh, and C.C. Hsu, “Towards the development of theoretically correct liquid activity coefficient models”, J. Chem. Therm., 41 (10): 1145-1153, 2009.

17. Y.C. Hung, J.C. Jiang, C.Y. Chao, W.F. Su, and S.T. Lin, “Theoretical Study on the Correlation between Band Gap, Bandwidth, and Oscillator Strength in Fluorene-Based Donor-Acceptor Conjugated Copolymers”, J. Phys. Chem. B, 113 (24): 8268-8277, 2009.

18. M.K. Hsieh and S.T. Lin, “Early structural development in melt-quenched polymer PTT from atomistic molecular dynamic simulations”, J. Phys.-Condes. Matter, 21 (50): 505101, 2009.

19. C.M. Hsieh and S.T. Lin, “Prediction of 1-octanol-water partition coefficient and infinite dilution activity coefficient in water from the PR + COSMOSAC model”, Fluid Phase Equilib., 285 (1-2): 8-14, 2009.

20. C.M. Hsieh and S.T. Lin, “First-Principles Predictions of Vapor-Liquid Equilibria for Pure and Mixture Fluids from the Combined Use of Cubic Equations of State and Solvation Calculations”, Ind. Eng. Chem. Res., 48 (6): 3197-3205, 2009.