在眾多水溶液模型中，考量計算效率及性質再現性的精確度，選擇 SPC/Fw 並針對結構性質進行討論。研究中透過徑向分佈函數探討調整平衡 鍵長和平徑鍵角所造成結構上的影響，並與文獻的模擬結果一致，成功建 立各方面優異 SPC/Fw 水分子模型。
聚氧乙烯結構簡單、具有廣泛的應用且為水溶性高分子，適合作為初 步研究高分子溶液噴流行為之材料。根據文獻46分子模擬中 1, 2-二甲氧基 乙烷為聚氧乙烯之基礎，故將 1, 2-二甲氧基乙烷添加到水中，透過徑向分 佈函數以及密度分佈比值探討結構性質，模擬結果與文獻相當符合，成功 的建立噴流材料之溶液。
導入高分子材料並使用金原子建立噴嘴，著重於不同推擠速度對高分 子噴流行為的影響。研究中發現當推板速度愈快，內部溫度上升愈高，溶 液揮發較為劇烈，此外高分子所在之處利於液滴的聚集；然而較慢的推擠 速度除了噴嘴表面潤溼較嚴重外，受到高分子擾動所牽引，噴流的液柱及 液滴飛行將偏移軸心難以控制。另一方面，推擠速度為 40 m/s 噴嘴內部的 擠壓過程中，包括溫度、壓力及密度等性質發生層狀現象，隨著速度的增 加趨向不明顯，然而該現象僅發生在推擠區及收縮區，並不會對噴出之溶 液造成影響。透過瞬時圖可以發現推板速度高過 120 m/s 之後，隨時間的增 長最終溶液將揮發殆盡，致此可以推論該系統條件下的高分子噴流模擬，
最佳的推板速度存在 40 m/s 到 120 m/s 之間。若噴嘴設計欲改變可透過出 口端及進料端的截面積比估計適合的推擠速度。
除此之外，討論高分子在噴流過程中在不同區域及不推推擠速度下的 結構性質，研究中發現進入收縮區後受到壓縮使高分子整體收縮，當進入 出口區時高分子開始拉伸，然而出口區過短導致高分子僅受到短暫的影響
就離開噴嘴，同時可以透過瞬時圖截取高分子瞬間的狀態幫助我們瞭解分 子真實的結構。
本研究僅為高分子噴流行為初步研究，離最佳化之目標仍然有一段相 當遠的距離，希望藉此為基礎隨後引進基材觀察液滴到接觸基材之前的飛 行過程以及接觸後的現象，探討噴嘴內溶液溫度、溶液成份、溶液的各成 份的濃度、噴嘴金屬材質、基材材質、噴嘴與基材距離、基材移動速度及 噴嘴的幾何形狀，藉著調整這些變因使模擬出來的高分子奈米元件達到最 佳化的目的。
參考文獻
1. SUNNYWIN, http://www.sunnywin.com.tw/tw/02/01.htm.
2. Haile, J. M.,
Molecular Dynamics Simulation: Elementary Methods.
3. Rapaport, D. C., The Art of Molecular Dynamics Simulation.
4. 大紀元時報, http://tw.epochtimes.com/bt/5/5/16/n923677.htm.
5. E-INK, http://eink.com/technology/index.html.
6. 富士通, http://pr.fujitsu.com/jp/news/2005/07/13-1.html.
7. EPSON, http://w3.epson.com.tw/Epson/public/public.asp?no=81.
8. Voigt, J.; Reinker, B.; Rangelow, I. W.; Mariotto, G.; Shvets, I.; Guethner, P.;
Loschner, H., NANOJET: Nanostructuring via a downstream plasmajet.
Journal of Vacuum Science and Technology B: Microelectronics and Nanometer Structures 1999, 17, 2764-2767.
9. Voigt, J., Progress on nanostructuring with nanojet. Journal of Vacuum
Science and Technology B: Microelectronics and Nanometer Structures 2000,
18, 3525-3529.10. Moseler, M.; Landman, U., Formation, stability, and breakup of nanojets.
Science 2000, 289, (5482), 1165-9.
11. Rangelow, I. W.; Voigt, J.; Edinger, K. In Statistical, Nonlinear, and Soft
Matter Physics, Washington, DC, USA, 2001; AIP for American Vacuum
Soc: Washington, DC, USA, 2001; pp 2723-6.12. Eggers, J., Dynamics of liquid nanojets. Physical Review Letters 2002, 89, (8), 084502-1.
13. Fang, T.-H.; Chang, W.-J.; Liao, S.-C., Simulated nanojet ejection process by spreading droplets on a solid surface. Journal of Physics Condensed
Matter 2003, 15, (49), 8263-8270.
14. Fang, T.-H.; Chang, W.-J.; Liao, S.-C., Effects of temperature and aperture size on nanojet ejection process by molecular dynamics simulation.
Microelectronics Journal 2004, 35, (9), 687-691.
15. Shin, H.; Oschwald, M.; Micci, M. M.; Yoon, W., Influence of thermodynamic state on nanojet break-up. Nanotechnology 2005, 16, (12), 2838-2845.
16. Fang, T.-H.; Chang, W.-J.; Lin, S.-L., Effects of temperature and velocity of droplet ejection process of simulated nanojets onto a moving plate's surface.
Applied Surface Science 2006, 253, (3), 1649-1654.
17. Choi, Y. S.; Kim, S. J.; Kim, M.-U., Molecular dynamics of unstable motions and capillary instability in liquid nanojets. Physical Review E -
Statistical, Nonlinear, and Soft Matter Physics 2006, 73, (1), 016309.
18. Yujie, W.; Harald, L. T.; Gregory, A. V., Flexible simple point-charge water model with improved liquid-state properties. The Journal of Chemical
Physics 2006, 124, (2), 024503.
19. H.J.C.Berendsen; J.P.M.Postma; W.F.vanGunsterenand; J.Hermans, INTERACTION MODELS FOR WATE RINRELATION TO PROTEIN HYDRATION. B.Pullman(ed) " IntermolecularForces " 1981, 331—342.
20. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P., The Missing Term in Effective Pair Potentialst. The Journal of Chemical Physics 1987, 91, 6269-6271.
21. Dang, L. X.; Pettitt, B. M., Simple intramolecular model potentials for water.
J. Phys. Chem. ; Vol/Issue: 91:12 1987, Pages: 3349-3354.
22. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M.
L., Comparison of simple potential functions for simulating liquid water.
Journal of Chemical Physics 1983, 79, (2), 926-35.
23. Levitt, M.; Hirshberg, M.; Sharon, R.; Daggett, V., Potential energy function and parameters for simulations of the molecular dynamics of proteins and nucleic acids in solution. Computer Physics Communications 1995, 91, (1-3),
215-231.
24. Levitt, M.; Hirshberg, M.; Sharon, R.; Laindig, K. E.; Daggett, V., Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution. J. Phys. Chem. B 1997, 101, 5051-5061.
25. Jorgensen, W. L.; Madura, J. D., SOLVATION AND CONFORMATION OF METHANOL IN WATER. Journal of the American Chemical Society 1983, 105, (6), 1407-1413.
26. Mahoney, M. W.; Jorgensen, W. L., A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions. Journal of Chemical Physics 2000, 112, (20), 8910-22.
27. Rick, S. W.; Stuart, S. J.; Berne, B. J., Dynamical fluctuating charge force fields: application to liquid water. Journal of Chemical Physics 1994, 101, (7), 6141.
28. Caldwell, J.; Dang, L. X.; Kollman, P. A., Implementation of nonadditive intermolecular potentials by use of molecular dynamics. Development of a water-water potential and water-ion cluster interactions. Journal of the
American Chemical Society 1990, 112, (25), 9144.
29. Shelley, J. C.; Shelley, M. Y.; Reeder, R. C.; Bandyopadhyay, S.; Klein, M.
L., A coarse grain model for phospholipid simulations. Journal of Physical
Chemistry B 2001, 105, (19), 4464-4470.
30. Shelley, J. C.; Shelley, M. Y.; Reeder, R. C.; Bandyopadhyay, S.; Moore, P.
B.; Klein, M. L., Simulations of phospholipids using a coarse grain model.
Journal of Physical Chemistry B 2001, 105, (40), 9785-9792.
31. Fukunaga, H.; Takimoto, J. I.; Masao, D., A coarse-graining procedure for flexible polymer chains with bonded and nonbonded interactions. Journal of
Chemical Physics 2002, 116, (18), 8183-90.
32. Lopez, C. F.; Moore, P. B.; Shelley, J. C.; Shelley, M. Y.; Klein, M. L. In
Computer simulation studies of biomembranes using a coarse grain model,
Aachen, Germany, 2002; Elsevier: Aachen, Germany, 2002; pp 1-6.33. Srinivas, G.; Lopez, C. F.; Klein, M. L., Membrane Bound Hydraphiles Facilitate Cation Translocation. Journal of Physical Chemistry B 2004, 108, (14), 4231-4235.
34. Srinivas, G.; Discher, D. E.; Klein, M. L., Self-assembly and properties of diblock copolymers by coarse-grain molecular dynamics. Nature Materials 2004, 3, (9), 638-44.
35. Srinivas, G.; Shelley, J. C.; Nielsen, S. O.; Discher, D. E.; Klein, M. L., Simulation of diblock copolymer self-assembly, using a coarse-grain model.
Journal of Physical Chemistry B 2004, 108, (24), 8153-8160.
36. van der Spoel, D.; van Maaren, P. J.; Berendsen, H. J. C., Systematic study of water models for molecular simulation: derivation of water models optimized for use with a reaction field. Journal of Chemical Physics 1998, 108, (24), 10220.
37. Glattli, A.; Daura, X.; van Gunsteren, W. F., Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L. Journal of
Chemical Physics 2002, 116, (22), 9811-28.
38. Brunahl, J.; Grishin, A. M., Piezoelectric shear mode drop-on-demand inkjet actuator. Sensors and Actuators, A: Physical 2002, 101, (3), 371-382.
39. Abo-El-Enein, S. A.; Hanafi, S.; El-Hosiny, F. I.; El-Mosallamy, E.-S. H. M.;
Amin, M. S., Effect of some acrylate-poly (ethylene glycol) copolymers as superplasticizers on the mechanical and surface properties of Portland cement pastes. Adsorption Science and Technology 2005, 23, (3), 245-254.
40. McPherson, T.; Kidane, A.; Szleifer, I.; Park, K., Prevention of protein
dependence. Langmuir 2001, 17, (24), 7628-7636.
42. Chunxia, C.; Praveen, D.; Victoria Garcia, S.; Janna, K. M.; Jeffrey, W. L.;
Inmaculada, P.; John, R. D. C., A comparison of united atom, explicit atom, and coarse-grained simulation models for poly(ethylene oxide). The Journal
of Chemical Physics 2006, 124, (23), 234901.
43. Smith, G. D.; Jaffe, R. L.; Yoon, D. Y., A Force Field for Simulations of 1,2-Dimethoxyethane and Poly(oxyethy1ene) Based upon
ab Initio Electronic Structure Calculations on Model Molecules. J. Phys. Chem.
1993, 97, 12752-12759.
44. Smith, G. D.; Yoon, D. Y.; Jaffe, R. L.; Colby, R. H.; Krishnamoorti, R.;
Fetters, L. J., Conformations and Structures of Poly(oxyethylene) Melts from Molecular Dynamics Simulations and Small-Angle Neutron Scattering Experiments. Macromolecules 1996, 29, (10), 3462-3469.
45. Bedrov, D.; Pekny, M.; Smith, G. D., Quantum-Chemistry-Based Force Field for 1,2-Dimethoxyethane and Poly(ethylene oxide) in Aqueous Solution. J.
Phys. Chem. B 1998, 102, (6), 996-1001.
46. Bedrov, D.; Smith, G. D., Molecular Dynamics Simulations of 1,2-Dimethoxyethane in Aqueous Solution: Influence of the Water Potential.
J. Phys. Chem. B 1999, 103, (18), 3791-3796.
47. Neyertz, S.; Brown, D.; Thomas, J. O., Molecular dynamics simulation of crystalline poly(ethylene oxide). Journal of Chemical Physics 1994, 101, (11), 10064.
48. Van Zon, A.; Mos, B.; Verkerk, P.; De Leeuw, S. W., On the dynamics of PEO-NaI polymer electrolytes. Electrochimica Acta 2001, 46, (10-11), 1717-1721.
49. Koplik, J.; Banavar, J. R., Molecular dynamics of interface rupture. Physics
of Fluids A Fluid Dynamics 1993, 5, (3), 521.
50. Kawano, S., Molecular dynamics of rupture phenomena in a liquid thread.
Physical Review E. Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics 1998, 58, (4), 4468.
51. Goto, M.; Zhigilei, L. V.; Hobley, J.; Kishimoto, M.; Garrison, B. J.;
Fukumura, H., Laser expulsion of an organic molecular nanojet from a spatially confined domain. Journal of Applied Physics 2001, 90, (9), 4755.
52. Rangelow, I. W.; Voigt, J.; Edinger, K., "NANOJET": Tool for the nanofabrication. Journal of Vacuum Science and Technology B:
Microelectronics and Nanometer Structures 2001, 19, (6), 2723-2726.
53. Voigt, J.; Shi, F.; Edinger, K.; Guthner, P.; Rangelow, I. W. In
Nanofabrication with scanning nanonozzle 'Nanojet', Jena, 2001; Elsevier
Science B.V.: Jena, 2001; pp 1035-1042.54. Cleri, F.; Rosato, V., Tight-binding potentials for transition metals and alloys.
Physical Review B (Condensed Matter) 1993, 48, (1), 22-33.
55. Meyer, R.; Lewis, L. J., Stacking-fault energies for Ag, Cu, and Ni from empirical tight-binding potentials. Physical Review B (Condensed Matter
and Materials Physics) 2002, 66, (5), 052106-1.
56. Imafuku, M.; Sasajima, Y.; Yamamoto, R.; Doyama, M., COMPUTER SIMULATIONS OF THE STRUCTURES OF THE METALLIC SUPERLATTICES Au/Ni AND Cu/Ni AND THEIR ELASTIC MODULI.
Journal of Physics F: Metal Physics 1986, 16, (7), 823-829.
57. Borodin, O.; Douglas, R.; Smith, G. D.; Trouw, F.; Petrucci, S., MD Simulations and Experimental Study of Structure, Dynamics, and Thermodynamics of Poly(ethylene oxide) and Its Oligomers. J. Phys. Chem.
B 2003, 107, (28), 6813-6823.
58. Spohr, E. In Ion adsorption on metal surfaces. The role of water-metal
interactions, Zakopane, Poland, 1995; Zakopane, Poland, 1995; pp 91-100.
59. Steinbach, P. J.; Brooks, B. R., New spherical-cutoff methods for long-range forces in macromolecular simulation. Journal of Computational Chemistry 1994, 15, (7), 667-83.
60. Wolff, D.; Rudd, W. G., Tabulated potentials in molecular dynamics simulations. Computer Physics Communications 1999, 120, (1), 20-32.
61. Smith, G. D.; Bedrov, D.; Borodin, O., Molecular Dynamics Simulation Study of Hydrogen Bonding in Aqueous Poly(Ethylene Oxide) Solutions.
Physical Review Letters 2000, 85, (26), 5583.
62. Pant, P. V. K.; Han, J.; Smith, G. D.; Boyd, R. H., Journal of Chemical