研究主題

分子電腦模擬在工程上應用
本實驗室主要在應用最尖端的電腦計算化學方法於傳統化工產業，以期達到從分子結構的層面來看詮釋與解決現有問題，甚至於刺激全新的科學研發。我們所運用的是「階層模擬」的技術，即是將複雜的化工問題，先解析成在不同時間與空間尺度中的小問題，在運用適當的電腦計算方法，針對問題逐一解決。目前研究包括新方法的研發以及實際應用, 如： 1. 量化溶液熱力理論 2. 分子模擬快速擷取分子自由能 3. 化學污染物對環境的影響 4. 預測有機與高分子的相平衡 5. 燃料電池的新材質 6. 奈米機械等

最新研究

榮譽獎項

1. American Chemical Society, associate member (2000 至今 ) 

2.台灣化學工程師學會 , 永久正式會員 

3. American Institute of Chemical Engineers, associate member (1999 至今 )

4. 工學院推薦 95 學年度教學優良教師

5. 化工學會 96 年度學術勵進獎

代表著作 所有著作

1. S.T. Lin , M. Blanco, and W.A. Go dd ard, 「The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids」, Journal of Chemical Physics , 119(22): 11792-11805, 2003. (SCI, EI)

2. S.S. Jang, S.T. Lin , P.K. Maiti, M. Blanco, W.A. Go dd ard, P. Shuler, and Y. Tang, 「Molecular dynamics study of surfactant-mediated decane/water interface: Effect of molecular architecture of alkyl benzene sulfonate」, Journal of Physical Chemistry B , 108(32): 12130-12140, 2004. (SCI, EI)

3. Y.Y. Li, S.T. Lin , and W.A. Go dd ard, 「Efficiency of various lattices from hard ball to soft ball: Theoretical study of thermodynamic properties of dendrimer liquid crystal from atomistic simulation」, Journal of the American Chemical Society , 126(6): 1872-1885, 2004. (SCI, EI)

4. S.T. Lin , S.S. Jang, T. Cagin, and W.A. Go dd ard, 「Thermodynamic Stability of Zimmerman Self-Assembled Dendritic Supramolecules from Atomistic Molecular Dynamics Simulations」, Journal of Physical Chemistry B , 108(28): 10041-10052, 2004. (SCI, EI)

5. S.T. Lin , J. Chang, S. Wang, W.A. Go dd ard, and S.I. Sandler, 「Prediction of vapor pressures and enthalpies of vaporization using a COSMO solvation model」, Journal of Physical Chemistry A , 108(36): 7429-7439, 2004. (SCI, EI)

6. P.K. Maiti, T. Cagin, S.T. Lin , and W.A. Go dd ard, 「Effect of solvent and pH on the structure of PAMAM dendrimers」, Macromolecules , 38(3): 979-991, 2005. (SCI, EI)

7. S.T. Lin , P.K. Maiti, and W.A. Go dd ard, 「Dynamics and thermodynamics of water in PAMAM dendrimers at subnanosecond time scales」, Journal of Physical Chemistry B , 109(18): 8663-8672, 2005. (SCI, EI)

8. S.S. Jang, S.T. Lin , T. Cagin, V. Molinero, and W.A. Go dd ard, 「Nanophase segregation and water dynamics in the dendrion diblock copolymer formed from the Frechet polyaryl ethereal dendrimer and linear PTFE」, Journal of Physical Chemistry B , 109(20): 10154-10167, 2005. (SCI, EI)

9. 林祥泰 ,」 淺談電腦分子模擬在化學工程之應用 」, 化工技術 , 149, 95-105. (2005).

10. S. Wang, S.T. Lin , J. Chang, W.A. Go dd ard, and S.I. Sandler, "Application of the COSMO-SAC-BP solvation model to predictions of normal boiling temperatures for environmentally significant substances", Industrial & Engineering Chemistry Research , 45(16): 5426-5434, 2006. (SCI, EI)

11. S. Wang, S.T. Lin , J. Chang, W.A. Go dd ard, and S.I. Sandler, 「Reply to comment on "Application of the COSMO-SAC-BP solvation model to predictions of normal boiling temperatures for environmentally significant substances" 」, Industrial & Engineering Chemistry Research , 45(10): 3767-3767, 2006.

12. S.T. Lin and Y.-T. Tung, 「Infrared spectroscopic analysis of poly(trimethylene terephthalate) from atomistic molecular dynamics simulations」, Polymer Preprint , 2006.

13. S.T. Lin and C.M. Hsieh, 「Efficient and accurate solvation energy calculation from polarizable continuum models」, Journal of Chemical Physics , 125(12), 124103, 2006. (SCI, EI)

14. S.T. Lin , 「Thermodynamic equations of state from molecular salvation」, Fluid Phase Equilibria , 245(2): 185-192, 2006. (SCI, EI)

15. B. Jana, S. Pal, P.K. Maiti, S.T. Lin , J.T. Hynes, and B. Bagchi, 「Entropy of Water in the Hydration Layer of Major and Minor Grooves of DNA」, Journal of Physical Chemistry B , 110(39): 19611-19618 , 2006. (SCI, EI)

16. M.-T. Lee and S.-T. Lin , 「Prediction of mixture vapor–liquid equilibrium from the combined use of Peng–Robinson equation of state and COSMO-SAC activity coefficient model through the Wong–Sandler mixing rule」, Fluid Phase Equilibria , 254, 28-34, 2007. (SCI, EI)

17. S.-T. Lin , C.-M. Hsieh, and M.-T. Lee, 「Solvation and chemical engineering thermodynamics」, Journal of the Chinese Institute of Chemical Engineers , 38 (5-6): 467-476, 2007. (SCI, EI)