NTU Chemical Engineering – Chair

Shiang-Tai Lin Professor (Chairperson of ChE., NTU)
林祥泰 教授
office:Tseng Jiang Hall(N)N310
Lab Info

Computational Molecular Engineering Laboratory

Tseng Jiang Hall(N)N303
  • 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. 指導學生蔡昌哲同學,獲得2019 年台灣化學工程學會66 週年年會壁報論文競賽-輸送組優勝
  2. 指導學生劉曉丰同學,獲得2019 年台灣化學工程學會66 週年年會壁報論文競賽-熱力及界面工程組優勝
  3. 指導學生梁興豪同學,獲得2019 年台灣化學工程學會66 週年年會壁報論文競賽-熱力及界面工程組優勝
  4. 指導學生林姿妤同學,獲科技部107 年度大專生研究計畫創作獎 (2019)
  5. 指導學生張峻愷同學,獲達興材料第八屆研究生獎學金 (2019)
  6. 指導學生林姿妤同學,獲2018 年台灣化學工程學會65 週年年會英語口頭報告競賽論文競賽佳作
  7. 指導學生林姿妤同學,獲得2018 年台灣化學工程學會65 週年年會壁報論文競賽-熱力及界面工程組佳作
  8. 指導學生許軒豪與黃晨軒獲台大化工系106 學年度學士專題競賽金牌 (2018)
  9. 指導學生黃晨軒獲台大106 學年度學士班學生論文院長獎 (2018)
  10. 台灣大學105學年度教學傑出教師 (2017)
  11. 指導學生張峻愷同學,獲科技部105 年度大專生研究計畫創作獎 (2017)
  12. 論文被Physical Chemistry Chemical Physics選為期刊封底(2017)
  13. 指導學生陳威霖,獲得2016 達興材料博士班獎學金
  14. 共同主持的氣體水合物研究團隊研究成果榮登 Physical Chemistry Chemical Physics 期刊封面,2016
  15. Editorial Board of Journal of the Taiwan Institute of Chemical Engineers (2015)
  16. 論文被Journal of Computational Chemistry選為期刊封面(2015)
  17. 王立行同學/指導教授林祥泰教授台灣化學工程學會61週年年會英語口頭報告競賽論文競賽-輸送/熱力/綠色化工/環保C1組佳作 (2014)
  18. 趙紘毅指導教授林祥泰教授台灣化學工程學會61週年年會英語口頭報告競賽論文競賽-輸送/熱力/綠色化工/環保C2組佳作 (2014)
  19. 陳威霖指導教授林祥泰教授台灣化學工程學會61週年年會壁報論文競賽-熱力及界面工程組佳作 (2014)
  20. 趙紘毅、駱璇同學/指導教授林祥泰教授 2014GIMS12會議獲得學生海報第二名
  21. American Chemical Society, associate member (2000至今)
  22. American Institute of Chemical Engineers, life member
  23. 台灣化工學會終身會員
  1. T. Vikramaditya and S. T. Lin, “Limitations of Global Hybrids in Predicting the Geometries and Torsional Energy Barriers of Dimeric Systems and the Role of Hartree Fock and DFT Exchange”, Journal of Computational Chemistry, (2019), (SCI,EI)
  2. Y.-R. Tsai and S.-T. Lin, “Prediction and Reasoning for the Occurrence of Lower Critical Solution Temperature in Aqueous Solution of Ionic Liquids”, Industrial & Engineering Chemistry Research 58, 10064−10072, (2019), (SCI,EI)
  3. S. S. P. Sivajothi, S.-T. Lin and P. K. Maiti, “Efficient Computation of Entropy and Other Thermodynamic Properties for Two-Dimensional Systems Using Two-Phase Thermodynamic Model”, Journal of Physical Chemistry B 123, 180-193, (2019), (SCI,EI)
  4. T.-C. Liu and S.-T. Lin, “A new approach for developing exact local composition models for lattice fluids”, Journal of the Taiwan Institute of Chemical Engineers 96, 63-73, (2019), (SCI,EI)
  5. T.-C. Liu and S.-T. Lin, “Exact Local Composition Model for Two-Dimensional Lattice Fluids”, Industrial & Engineering Chemistry Research 58, 20779-20787, (2019), (SCI,EI)
  6. H. H. Liang, J. Y. Li, L. H. Wang, S. T. Lin and C. M. Hsieh, “Improvement to PR plus COSMOSAC EOS for Predicting the Vapor Pressure of Nonelectrolyte Organic Solids and Liquids”, Industrial & Engineering Chemistry Research 58, 5030-5040, (2019), (SCI,EI)
  7. C. H. Li, C. C. Tsai, M. Y. Liao, Y. A. Su, S. T. Lin and C. C. Chueh, “Stable, color-tunable 2D SCN-based perovskites: revealing the critical influence of an asymmetric pseudo-halide on constituent ions”, Nanoscale 11, 2608-2616, (2019), (SCI,EI)
  8. H. H. Hsu, C. H. Huang and S. T. Lin, “New Data Structure for Computational Molecular Design with Atomic or Fragment Resolution”, Journal of Chemical Information and Modeling 59, 3703-3713, (2019), (SCI,EI)
  9. L. S. Chu, D. T. Wu and S. T. Lin, “Theory and Kinetic Monte Carlo Simulation of Guest Molecule Transport in sI Clathrate Hydrates Based on Cage Hopping”, J. Phys. Chem. C 123, 11233-11243, (2019), (SCI,EI)
  10. C. K. Chang and S. T. Lin, “Extended Pitzer–Debye–Hückel Model for Long-Range Interactions in Ionic Liquids”, J. Chem. Eng. Data, accepted, (2019), (SCI,EI)
  11. 蘇子芳, 陳彥安 and 林祥泰, “生活中發現 氣體水合物的舞台”, 科學發展 563, 58-65, (2019)
  12. 蔡宗哲, 謝介銘, 梁興豪 and 林祥泰, “應用狀態方程式預測藥物在超臨界二氧化碳的溶解度”, 化工會刊 66, 24-39, (2019)
  13. 章絜鈞, 汪上曉, 康嘉麟, 許軒豪, 黃承軒 and 林祥泰, “以深度學習模型預測量子力學性質及活性係數”, 化工會刊 66, 75-83, (2019)
  14. 林祥泰, “化工熱力學的新發展專輯前言”, 化工會刊 66, 1-2, (2019)
  15. 余柏毅, 蔡昌哲 and 林祥泰, “全自動熱力學物性預測與程序設計上的應用”, 化工會刊 66, 48-57, (2019)
  16. L. H. Wang, C. M. Hsieh and S. T. Lin, “Prediction of Gas and Liquid Solubility in Organic Polymers Based on the PR plus COSMOSAC Equation of State”, Industrial & Engineering Chemistry Research 57, 10628-10639, (2018), (SCI,EI)
  17. J. Vrabec, M. Bernreuther, H. J. Bungartz, W. L. Chen, W. Cordes, R. Fingerhut, C. W. Glass, J. Gmehling, R. Hamburger, M. Heilig, M. Heinen, M. T. Horsch, C. M. Hsieh, M. Hulsmann, P. Jager, P. Klein, S. Knauer, T. Koddermann, A. Koster, K. Langenbach, S. T. Lin, P. Neumann, J. Rarey, D. Reith, G. Rutkai, M. Schappals, M. Schenk, A. Schedemann, M. Schonherr, S. Seckler, S. Stephan, K. Stobener, N. Tchipev, A. Wafai, S. Werth and H. Hasse, “SkaSim – Scalable HPC Software for Molecular Simulation in the Chemical Industry”, Chem. Ing. Tech. 90, 295-306, (2018), (SCI,EI)
  18. T. Vikramaditya, J. D. Chai and S. T. Lin, “Impact of non‐empirically tuning the range‐separation parameter of long‐range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gaps”, Journal of Computational Chemistry 39, 2378-2384, (2018), (SCI,EI)
  19. Z.-Y. Lin, D. T. Wu and S.-T. Lin, “Equilibrium and Transport Properties of Methane at the Methane/Water Interface with the Presence of SDS”, J. Phys. Chem. C 122, 29259−29267, (2018), (SCI,EI)
  20. H. H. Hsu, C. H. Huang and S. T. Lin, “Fully Automated Molecular Design with Atomic Resolution for Desired Thermophysical Properties”, Industrial & Engineering Chemistry Research 57, 9683-9692, (2018), (SCI,EI)