研究生: |
黃煜智 |
---|---|
論文名稱: |
分子動力學模擬含離子的聚乙烯醇水溶液之行為 Molecular Dynamics simulate for Behavior of Poly(vinyl alcohol) solution with ion |
指導教授: |
張榮語
Rong-Yeu Chang |
口試委員: | |
學位類別: |
碩士 Master |
系所名稱: |
工學院 - 化學工程學系 Department of Chemical Engineering |
論文出版年: | 2008 |
畢業學年度: | 96 |
語文別: | 中文 |
論文頁數: | 59 |
中文關鍵詞: | 聚乙烯醇 、鈉離子 |
相關次數: | 點閱:3 下載:0 |
分享至: |
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Our researching used molecular dynamics in nano-meter to research the different of physical property of poly(vinyl alcohol) solution with ionic,by calculating some basic properties,for example,radial distribution function,end to end distance,gyraiton radius,number of hydrogen bond and diffusion coefficient,to find the behavior of poly(vinyl alcohol) in solution。From resulting,when we added in different quantity ion,the poly(vinyl alcohol) have shrinking behavior, we can get the same result from the number of hydrogen bonds。
[1] http://www.engineeringvillage2.org
[2] Masakazu Matsumoto, Shinji Saito & Iwao Ohmine “Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing", Nature 416, 409-413
[3]7.51 2001 秋季課程:生化學(研究生課程)(Graduate Biochemistry, Fall 2001), 麻省理工
[4] The effect of inorganic particles on slot die coating of
poly(vinyl alcohol) solutions, Wen-Bing Chu etc, Journal
of Colloid and Interface Science 297 (2006) 215–225
[5] http://www.lsbu.ac.uk/water/models.html
[6] B.Pullman(ed),"IntermolecularForces",pp.331—342
[7] Song Hi Lee Jayendran C. Rasaiah “Molecular Dynamics
Simulation of Ion Mobility. 2. Alkali Metal and Halide Ions
Using the SPC/E Model for Water at 25 °C" J. Phys. Chem.
1996, 100, 1420-1425
[8] Yooko TSUCHIYA, Noriyuki YOSHII1 and Tetsushiro IWATSUBO"Prediction of Thermal Properties and Effect of OH
Substituent for Poly(vinyl alcohol)s by Molecular Dynamics
Calculations" Japanese Journal of Applied Physics Vol. 43,
No. 8A, 2004, pp. 5676–5681
[9] Poly(vinyl alcohol) hydrogels: 2. Effects of processing
parameters onstructure and properties, Polymer Volume: 36,
Issue: 13, 1995, pp. 2531-2539
[10] Solvation of poly(vinyl alcohol) in water, ethanol and an equimolar water- ethanol mixture: structure and dynamics
studied by molecular dynamics simulation, 1997, Polymer
Vol.38 No. 9 p2259-2268
[11] J.M.HAILE"MOLECULAR DYNAMICS SIMULATION" 1997
[12] M.P.ALLEN, D.J.TILDESLEY "Computer Simulation of
Liquids"
[13] D.C.RAPAPORT "THE ART OF MOLECULAR DYNAMICS SIMULATION"
[14] Yujie Wu, Harald L. Tepper, Gregory A. Voth “Flexible
simple point-charge water model with improved liquid-state properties “THE JOURNAL OF CHEMICAL PHYSICS 124, 024503 _2006
[15] WOLFGANG DAMM, ANTONIO FRONTERA, JULIAN TIRADO]RIVES,
WILLIAM L. JORGENSEN “OPLS All-Atom Force Field for
Carbohydrates" 1997
[16] B. Montgomery Pettitt, Peter J. Rossky, “Alkali halides in water- Ion–solvent correlations and ion–ion
potentials of mean force at infinite dilution." J. Chem.
Phys. 84(10), 15 May 1986
[17] P. T. Cummings, H. D. Cochran, J. M. Simonson, and R. E. Mesmer,, S.Karaborni. “Simulation of supercritical
water and of supercritical aqueous solutions" J. Chem.
Phys. 94 (8), 15 April 1991
[18] Itsuo Hanasaki and Akihiro Nakatani “Hydrogen bond
dynamics and microscopic structure of confined water
inside carbon nanotubes “THE JOURNAL OF CHEMICAL PHYSICS
124, 174714 _2006_