吳軍毅 ( Jyun-Yi Wu )

研究簡介：

  The growth of tetrahydrofuran (THF) clathrate hydrates and methane-THF clathrate hydrate were calculated by Molecular dynamic (MD) simulations.  The melting points of THF hydrate determined from MD simulations were 277.5K at 1atm and 270K at 1000atm, in good agreement with the experimental data (277.6K at 1atm and 274K at 1000atm). The melting point of THF hydrate was found to correlate strongly with the solubility of THF in water. The solubility of THF in water may decrease from completely miscible to less than 0.01 (mol THF/mol solution) at 298K and 1atm by changing the interaction parameters between THF and water.  In the latter case, the melting point of THF clathrate hydrate decreased to less than 260K at 1atm.  The occupancy of THF in the 51264 cages strongly stabilized the structure II hydrate. In the growth process, the all 51264 cages are filled with THF (occupancy is 1). The promoting effect of THF on CH4 clathrate hydrates was successfully simulated. With the adding THF in the system, the melting temperature of CH4 clathrate hydrate increased about 50 K. 

著作 / Publications:

    1. Chia-Ching Wang, Jyun-Yi Wu, Thong L. M. Pham, Jyh-Chiang Jiang, Microkinetic Simulation of Ammonia Oxidation on the RuO2(110) Surface. Acs Catalysis, 2014. 4(2): p. 639-648.

    2. Wang, C.-C., J.-Y. Wu, and J.-C. Jiang, Microkinetic Simulation of Temperature-Programmed Desorption. Journal of Physical Chemistry C, 2013. 117(12): p. 6136-6142.

榮譽獎項 / Honor and Award

    1. 2013化學工程學會60週年年會暨國科會化學工程學門成果發表會 研究生英語專題報告 “Growth of Tetrahydrofuran (THF) Clathrate Hydrates: A Molecular Dynamics Study佳作

    2. 2012化學工程學會59週年年會暨國科會化學工程學門成果發表會 海報展示“Thermodynamic Stability of Tetrahydrofuran (THF) and methane-THF Clathrate Hydrates: A Molecular Dynamics     

        Study” 佳作