پایان نامه پیش بینی ضریب هدایت حرارتی و ویسکوزیته نانو سیالات با استفاده از شبیه سازی دینامیک مولکولی

فهرست:

1-تاریخچه شبیه سازی های رایانه ای                                                                                        2

1-2-نانوتکنولوژی                                                                                                                       3

1-2-1-کاربردها                                                                                                                         4

1-3- نانو ذرات                                                                                                                           4

1-3-1- کاربردهای نانو ذرات                                                                                                     5

1-4- نانو سیالات                                                                                                                         5

1-4-1- کاربردهای نانو سیال                                                                                                       7

1-5- اهداف پایان نامه                                                                                                                 9

فصل دوم: مبانی نظریه موضوع

2-1- اهمیت انتقال حرارت                                                                                                        11

2-1-1-اهمیت انتقال حرارت پیشرفته (انتقال حرارت نانو میکرومقیاس )                                      11

2-1-2- دلایل اصلی بهبود انتقال حرارت در نانوسیالات.                                                             14

2-2- خواص نانو سیال                                                                                                               15

2-2-1- افزایش هدایت حرارتی                                                                                                 15

2-2-1-1- عوامل موثر برضریب هدایت حرارتی نانوسیال                                                           15

2-3- مدل های ریاضی تخمین ضریب هدایت حرارتی نانوسیالات                                               24

2-4- افزایش ویسکوزیته                                                                                                           28 

2-5- شبیه سازی های دینامیک مولکولی و فرضیات حل مسئله                                                   30

2-5-1- روش های بررسی دینامیک حرکت                                                                              30                  

2-6-مکانیک آماری                                                                                                                 33

2-7-دینامیک نیوتنی                                                                                                                 33  

2-8- دینامیک هامیلتونی                                                                                             35   

2-9-انتخاب پیکربندی اولیه                                                                                                       38

2-9-1-فاکتور تراکم اتمی در سلول واحد Fcc                                                                         40

2-9-1-1-محاسبه فاکتور تراکم اتمی در سلول واحدFcc                                                        40

2-9-2-محاسبه دانسیته تئور ی مواد کریستالی                                                                          41

2-10-ابعاد، واحدها و مطابق کردن آنها                                                                                     41 2-11-مرزهای سیستم                                                                                                               44

2-11-1-شرایط مرزی متناوب                                                                                                   44

2-12-میدان های نیرو                                                                                                               46

2-12-1- پتانسیل برهمکنش و میدان های نیرو                                                                           47

2-12-2- پتانسیل های مدل کره- سخت                                                                                    49

2-12-3-پتانسیل لنارد- جونز                                                                                                     51

2-12-4- نیروهای برد بلند                                                                                                         55

2-12-5-برهمکنش های ناپیوندی الکترواستاتیکی                                                                     57

2-12-6- محاسبه بارهای اتمی جزیی                                                                                         57

2-12-4-3- روش جمع اوالد                                                                                                    59

2-13-برهمکنشهای میان مولکولهای آب و نانوذره                                                                    63

2-14-پتانسیل بین نانو ذرات                                                                                              65

2-15-قطع پتانسیل و قرار دادن نزدیک ترین تصویر                                                                    65

2-16-انتگرال گیری از معادله های حرکت نیوتن                                                                        67

2-16-1-الگوریتم ورلت                                                                                                           68

2-17-انتخاب گام زمانی                                                                                                           72

2-18-شروع و اجرای شبیه سازی های دینامیک مولکولی                                                           73

2-19-دما                                                                                                                                 74                                              

2-20- محاسبه خواص ترمودینامیکی ساده                                                                                 76 

2-21- خواص قابل محاسبه                                                                                                       77

2-21-1- انرژی پتانسیل                                                                                                             78

2-21-2- انرژی جنبشی                                                                                                            78

2-21-3- انرژی کل                                                                                                                 78

2-21-4- ظرفیت گرمایی                                                                                                         78

2-22-5-محاسبه ضریب هدایت حرارتی نانوسیال بروش شبیه سازی دینامیک مولکولی               79

2-23-مدل های آب                                                                                                                  80

2-23-1-مدل های ساده  آب                                                                                                     80    

2-23-1-1-مدل های دو سایتی                                                                                                 81

2-23-1-2-مدل های سه سایتی                                                                                                 81

2-23-1-3-.مدل های  چهار سایتی                                                                                            82

 2-23-1-4- مدل پنج سایتی                                                                                                      83              

2-23-1-5-مدل 6 سایتی                                                                                                          84

2-23-1-6-هزینه محاسباتی                                                                                                       84

فصل سوم:مروری بر کارهای گذشته

3-1- مروری بر کارهای گذشته                                                                                                 86

فصل چهارم:روش تحقیق

4-1- محاسبه ضریب هدایت حرارتی آب بوسیله روش شبیه سازی دینامیک مولکولی                 91

4-2- محاسبه ضریب هدایت حرارتی نانوسیال بوسیله روش شبیه سازی دینامیک مولکولی           91

4-3-فلوچارت برنامه                                                                                                                 92

فصل پنجم:نتایج و بحث

5-1-هدایت گرمایی نانوسیال                                                                                                     93

5-2-ضریب هدایت حرارتی آب                                                                                                93

5-3-ضریب هدایت حرارتی نانو سیال                                                                                        97

5-4-اثر افزایش تعداد مولکول ها                                                                                               98

5-5-اثر دما بر ضریب هدایت حرارتی نانو سیال                                                                          99   

5-6-بررسی اثر غلظت ضریب بر هدایت حرارتی نانو سیالات                                                    101

5-7-اثر اندازه ذرات بر  ضریب هدایت حرارتی نانوسیال با نانوذره های 3/0 و 0/6 نانومتری      104 

5-8-اثر نوع ذرات بر ضریب هدایت حرارتی نانوسیالات                                                           105

فصل ششم:نتیجه گیری و پیشنهادات

6-1- نتیجه گیری                                                                                                                    108

6-2- پیشنهادات                                                                                                                      110

منبع:

میکائیل ویلسون، جعفر وطن خواه دولت سرا، نانوتکنولوژی، علم پایه و تکنولوژی نوظهور، چاپ دوم، تهران نشر طراح،بهار 1385.

داوود قرایلو، وضعیت شرکت های فعال درحوزه ی نانوفناوری، ماهنامه فناوری نانو، شماره 115 ، اردیبهشت 1386.

 سید غلامرضا اعتماد، محمد نصیری، محمد حجت، نانوسیال محیط جدید انتقال حرارت، چاپ اول ، اصفهان ، انتشارات دانشگاه صنعتی اصفهان، زمستان 86،.

4. E.Pfautsch,D.Y.tzou Forced convection in nanofluis over aflat plate, Presented to the faculty of Graduate School, University of Missouri, 51 (2008) 11-45.

5. X. Q. Wang, A .S. Mujumdar, heat transfer characteristics of  anofluids : a review ,international journal of thermal Scinces,46 (2007) 1-7.

6- خنک کردن افزاره های الکترونیکی با نانو سیال های مغناطیسی، ماهنامه فناوری نانو، سال هفتم،شماره 128 ،خردادماه 87 .

7- فرانک .پ. اینکورپرا، مقدمه ای بر انتقال گرما، علی اصغر رستمی ، چاپ چهارم ،اصفهان ، انتشارات صنعتی اصفهان، بهار 84.

8.W. Yu, D. M .France,J. L. Routbort and U. s. choi, Review and Comparison of nanofluids Thermal Conductivity and Heat transfer Enhancement , heat transfer Engineering,29(5) (2008)432-460

9. M.Chopkar a, S. Kumab,D.R.bhandari c, P.K. ddasd, I.Mannaa,Development and characterization of Al2Cu and Ag2Al nanoparticle dispersed water and ethylene glycol based nanofluid, Materials science and engineering,B 139 (2007) 141 – 148.

10.Q.Xue,W.M.Xu, A model of thermal conductivity of nanofluids with interfacial shells, MaterialsChemistry and physics,90 (2005) 293- 301.

11-محسن ایزدی ، هدایت گرمایی نانو سیالات ، دانشگاه صنعتی سهند تبریز، سایت ستاد فناوری نانو.

12.Y.Xuan, Q. Li, Heat transfer enhancenment of nanofluids, heat and Fluid flow, 21 (2000) 58 – 64

13.S.M.S. Murshed , K.C. Chen, L. Wang, C. Y.Yang,Y . He , W. Yang, Thermophysical and electrokinetic's properties of nanofluids – A critical review of Applied thermal engineering 28 (2008) 2109 – 2125.

14 . Y . Ding , I , H. Chen, L, Wang, C. Y. Yang,Y . He,W, Yang,, W.P.Lee, L .Zhung and R. Heat Transfer Intensification Using Nanofluis, Kona, 25 (2007)

15. P.Bhattacharaya , S. K. Saha,A Yadav , P . E. Phelana and R, S. Prasher , Brownian dynamic simulation for prediction of effective thermal conductivity of nanoflud . Journal of Applied Physics, 95 (2004) 6492 – 6494 .

16. M . Chopkar, P.K. Das and I. Manna , Thermal characterization of a nanofluid comprising nanocrystalline ZrO2 dispersed in water and ethylene glycol ,philosophical Magazine, 87 (2007) 4433-4444 .

17.Y. Hwang, J. K. Lee , C. H .Lee, Y .M .Jung, S.I. Cheong, C. G. Lee, B. C. Ku, S.P. Jang, Stability and Thermal Conductivity characteristics of Nanofluids, Thermochemical  Acta, 455(2007) 70-74.

18.N.R.Kartikian, J. Philip,B.Raj,Effect of clustering on the thermal conductivity of Nanofluids, Material  and chemistry and physics, 109(2008) 50-55.

19. P.K. Namburu , D. P. Kulkarnni , D . Misra, D.K. Das, Viscosity of copper oxide nanoparticles dispersed in ethylene glycol and water mixture , Experimental Thermal and fluid science, 32(2007) 397- 402

20. Yulong Ding 􀀋, Haisheng Chen, Liang Wang, Chane-Yuan Yang,Yurong He, Wei Yang, Wai Peng Lee, Lingling Zhang  and Ran Huo, Heat Transfer Intensification Using Nanofluids, KONA No.25 (2007)

21.C.T .Nguyen,F.Desgranges N. Galanis,G.Roy, t. Mare, S. Boucher, H.A. Minsta , Viscosity datafor Al2o3- water Nanofluids-hystereie: is heat transfer enhancement using nanofluids reliable? J. Thermal Science. 47 (2008) 103-11.

22. C.T .Nguyen,F.Desgranges N. Galanis,G.Roy, N.Galanis,T. Mare, S. Boucher, H.A. Minsta , Temperature and particle size dependent viscosity data for water based Nanofluids- hysteresis phenomenon. International of heat and fluid flow ,28 (2007)1942-1506.

23. Xiang-Qi Wang, Arun S. Mujumdar .A review of Heat transfer characteristics of nanofluids . International Journal of Thermal Sciences, 46 (2007) 1–19

24. Xie H, Wang J, Xi T, Ai F: Thermal conductivity enhancement of suspensions containing nanosized alumina particles. J Appl Phys 2002 ,91:4568.

25. Q.Z. Xue, Model foe Effective Thermal Conductivity of Nanofluids, Physics Letteresa. 307 92003) 313-317 .

26 . V. Trisaksria, S. Wongwises, Critical review of heat transfer charactrestics of Nanofluids, Renewable& Sustainable Energy reviews, 11 (2007) 512-523 .

27. K. Kwak, C. Kim, Viscosity and Thermal Conductivity of Copper oxide Nanofluids dispersed in ethylene glycol. Journal of Korea-Australia Rheology, 17 (2005) 35-40.

28. A. Gupta, X. Wu , R. Kumar. POSSIBLE MECHANISMS FOR THERMAL CONDUCTIVITY ENHANCEMENT IN NANOFLUIDS. Fourth International Conference on Nanochannels, Microchannels and MinichannelsJune 19-21, 2006, Limerick, Ireland.

29. Dyer KM; Perkyns JS; Stell G; Pettitt BM. Site-Renormalized molecular fluid theory: on the utility of a two-site model of water. Mol. Phys. 2009, 107, 423-431.

30. Jorgensen, W. L. Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water. J. Am. Chem. Soc. 1981, 103, 335-340.

31. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, and J. Hermans, In Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981), p. 331.

32. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of simple potential functions for simulating liquid water. J. Chem. Phys 1983, 79, 926-935.

33. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma. The Missing Term in Effective Pair Potentials. J. Phys. Chem 1987, 91, 6269-6271.

34. MacKerell, A. D., Jr.; Bashford, D.; Bellott, R. L.; Dunbrack, R. L., Jr.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E., III; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins. J. Phys. Chem. 1998, 102, 3586-3616

35. Bernal, J. D.; Fowler, R.H. J. The thermodynamic properties of water dimer, Chem. Phys. 1933, 1, 515.

36. Jorgensen, W. L. Revised TIPS for simulations of liquid water and aqueous solutions. J. Chem. Phys 1982, 77, 4156-4163.

37. H. W. Horn, W. C. Swope, J. W. Pitera, J. D. Madura, T. J. Dick, G. L. Hura, and T. Head-Gordon. Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. J. Chem. Phys. 2004, 120, 9665-9678

38. J. L. F. Abascal, E. Sanz, R. García Fernández, and C. Vega. A potential model for the study of ices and amorphous water: TIP4P/Ice. J. Chem. Phys. 2005, 122, 234511

39. J. L. F. Abascal and C. Vega. A general purpose model for the condensed phases of water: TIP4P/2005. J. Chem. Phys. 2005, 123, 234505.

40. F.H. Stillinger, A. Rahman, Improved simulation of liquid water by molecular dynamics. J. Chem. Phys. 1974, 60, 1545-1557

41. Mahoney, M. W.; Jorgensen, W. L. A five-site model liquid water and the reproduction of the density anomaly by rigid, non-polarizable models. J. Chem. Phys. 2000,

42. Rick, S. W. A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums. J. Chem. Phys. 2004, 120, 6085-6093.

43. H. Nada, J.P.J.M. van der Eerden, J. Chem. Phys. 2003, 118, 7401.

44. Y.J. Hwang, Y.C. Ahn, H.S. Shin, C.G. Lee, G.T. Kim, H.S. Park, J.K. Lee. Investigation on characteristics of thermal conductivity enhancement of Nanofluids. Current Applied Physics 6 (2006) 1068–1071

45. M. P. Allen, D. J. Tildesley Computer Simulation of Liquids(Paperback) , Oxford, science

46. I. Tavman , A. Turgut , M. Chirtoc , H.P. Schuchmann , S. Tavman . Experimental investigation of viscosity and thermal conductivity of suspensions containing nanosized ceramic particles. ، December 2008Pages 99-104

47. D. Frenkel, B. Smit, Understanding Molecular Simulation; Algorithms to Applications,Academic Press, Cornwall, UK, 1996.

48. E. Spohr, K . Heinzinger, A molecular dynamics study on the water/metal interfacial potential, ”, Ber Bunsenges. Physical Chemistry 92 (1988) 1358– 1363.

49. T. Kimura, S. Maruyama, A molecular dynamics simulation of a water droplet in contact with a platinum surface, Proc. 12th Int. Heat Transfer Conf., 2002, pp. 537– 542.

50. T. Hawa and M. R. Zachariah, Molecular  Dynamic study of particle-particle collisions between hydrogen passivated silicon Nanoparticle. (2004) Phys. Rev. B, 69, 035417

51. J. Eapen, J. Li, S. Yip, Mechanism of thermal transport in dilute nanocolloids, Physical Review Letters 98 (2007) 028302

52 . K.V. Tretiakov, S . Scandolo, Thermal conductivity of solid argon from molecular dynamic simulations, Journal of Chemical Physics 120 (8) (2004 ) 3765 –3769.

53. مهدی نیک عمل . شبیه سازی های ساده در قیاس نانو. دانشگاه تربیت دبیر شهید رجایی .

54.Alexander Baade,Seminar talk for „Computer simulations in statistical physics“08.02.2007.

55. Simon J.A. Malham, An Introduction to Lagrangian and Hamiltonian Mechanics.

56. Richard Fitzpatrick, Newtonian Dynamics, The University of Texas at Austin.

57. Lennard-Jones, J. E. "On the Determination of Molecular Fields", Proc. R. Soc. Lond(1924),. A 106 (738): 463–477

58. Xuan Wu and Ranganathan Kumar. POSSIBLE MECHANISMS FOR THERMAL CONDUCTIVITY ENHANCEMENT IN NANOFLUIDS. Fourth International Conference on Nanochannels, Microchannels and Minichannels June 19-21, 2006, Limerick, Ireland

59. N. Sankar, Nithin Mathew, C.B. Sobhan. Molecular dynamics modeling of thermal conductivity enhancement in metal nanoparticle suspensions. International Communications in Heat and Mass Transfer 35 (2008) 867–872

60. Jizu Lv, Wenzheng Cui, Minli Bai, Xiaojie Li. Molecular dynamics simulation on flow behavior of nanofluids between flat plates under shear flow condition. Microfluidics and Nanofluidics .Volume 10, Number 2 (2011), 475-480, DOI: 10.1007/s10404-010-0684-2