纳米器件的分子动力学模拟

doi:10.3866/PKU.WHXB201305311

Abstract

Abstract:

Molecular dynamics (MD) simulations have been widely used for molecular systems; however, it is difficult to simulate nanosized devices because of limited computational capacity. Recently, we developed ultra-large MD simulation software, NanoMD. Here, we use this software to investigate a high speed rotatable nanodevice via the atomistic model of a nanogear. The stress distribution and failure mechanism of the nanodevice under high speed rotation is confirmed through dislocation defect analysis. The device strength is measured by focusing on the ultimate elastic rotation speed. There is an obvious size effect that limits the rotation speed of the nanodevice. The limiting speed increases with decreasing the diameter of the nanodevice. With shrinking the shaft diameter, it increases firstly, followed by a decrease.

Key words: Nano-device, Nano-gear, Molecular dynamics simulation, Limiting rotation speed, Size effect

SUN Wei, ZHANG Jin-Jiang, ZHAO Jian-Wei. Molecular Dynamics Simulation of a Nanosized Device[J]. Acta Phys. -Chim. Sin. 2013, 29(09), 1931-1936. doi: 10.3866/PKU.WHXB201305311

References

(1) Deng, J.; Troadec, C.; Ample, F.; Joachim, C. Nanotechnology2011, 22, 275307. doi: 10.1088/0957-4484/22/27/275307
(2) Yun, Y. J.; Ah, C. S.; Kim, S.; Yun, W. S.; Park, B. C.; Ha, D. H.Nanotechnology 2007, 18, 505304. doi: 10.1088/0957-4484/18/50/505304
(3) Legoas, S. B.; Coluci, V. R.; Braga, S. F.; Coura, P. Z.; Dantas,S. O.; Galvao, D. S. Phys. Rev. Lett. 2003, 90, 555045.
(4) Legoas, S. B.; Coluci, V. R.; Braga, S. F.; Coura, P. Z.; Dantas,S.; Galvao, D. S. Nanotechnology 2004, 15, S184.
(5) Hwang, H. J.; Kang, J. W. Physica E 2005, 27, 163. doi: 10.1016/j.physe.2004.11.004
(6) Hwang, H. J.; Choi, W. Y.; Kang, J. W. Comput. Mater. Sci.2005, 33, 317. doi: 10.1016/j.commatsci.2004.12.068
(7) Zhang, Y. F.; Huang, H. C. Nanoscale Res. Lett. 2009, 4, 34.doi: 10.1007/s11671-008-9198-1
(8) Zhang, Y. F.; Huang, H. C. J. Appl. Phys. 2010, 108, 10350710.
(9) Deng, C.; Sansoz, F. ACS Nano 2009, 3, 3001. doi: 10.1021/nn900668p
(10) Deng, C.; Sansoz, F. Appl. Phys. Lett. 2009, 95, 919149.
(11) Deng, C.; Sansoz, F. Nano Lett. 2009, 9, 1517. doi: 10.1021/nl803553b
(12) Yang, P.; Liao, N. B.; Yang, D. G.; Ernst, L. J. Microsyst. Technol. 2006, 12, 1125. doi: 10.1007/s00542-006-0235-7
(13) Yang, P.; Zhang, H. Z. Tribol. Int. 2008, 41, 535. doi: 10.1016/j.triboint.2007.10.011
(14) Liu, Y. H.; Gao, Y. J.; Wang, F. Y.; Zhu, T. M.; Zhao, J. W. Acta Phys. -Chim. Sin. 2011, 27, 1341. [刘云红,高亚军, 王奋英,朱铁民,赵健伟. 物理化学学报, 2011, 27, 1341.] doi: 10.3866/PKU.WHXB20110605
(15) Wang, F. Y.; Gao, Y. J.; Zhu, T. M.; Zhao, J. W. Nanoscale Res. Lett. 2011, 6, 291. doi: 10.1186/1556-276X-6-291
(16) Gao, Y. J.; Wang, H. B.; Zhao, J. W.; Sun, C. Q.; Wang, F. Y.Comput. Mater. Sci. 2011, 50, 3032. doi: 10.1016/j.commatsci.2011.05.023
(17) Liu, Y. H.; Wang, F. Y.; Zhao, J. W.; Jiang, L. Y.; Kiguchi, M.;Murakoshi, K. Phys. Chem. Chem. Phys. 2009, 11, 6514. doi: 10.1039/b902795e
(18) Wang, F. Y.; Sun, W.; Gao, Y. J.; Liu, Y. H.; Zhao, J. W.; Sun, C.Q. Comput. Mater. Sci. 2013, 67, 182. doi: 10.1016/j.commatsci.2012.07.048
(19) Wang, F. Y.; Gao, Y. J.; Zhu, T. M.; Zhao, J. W. Nanoscale 2011,3, 1624. doi: 10.1039/c0nr00797h
(20) Verlet, L. Phys. Rev. 1967, 159, 98. doi: 10.1103/PhysRev.159.98
(21) Haile, J. M.; Gupta, S. J. Chem. Phys. 1983, 79, 3067. doi: 10.1063/1.446137
(22) Nose, S. Mol. Phys. 1984, 52, 255. doi: 10.1080/00268978400101201
(23) Hoover, W. G. Phys. Rev. A 1985, 31, 1695. doi: 10.1103/PhysRevA.31.1695
(24) Johnson, R. A. Phys. Rev. B 1988, 37, 3924. doi: 10.1103/PhysRevB.37.3924
(25) Johnson, R. A. Phys. Rev. B 1988, 37, 6121. doi: 10.1103/PhysRevB.37.6121
(26) Liu, Y. H.; Zhao, J. W.; Wang, F. Y. Phys. Rev. B 2009, 80,11541711.
(27) Wang, D. X.; Zhao, J. W.; Hu, S.; Yin, X.; Liang, S.; Liu, Y. H.;Deng, S. Y. Nano Lett. 2007, 7, 1208. doi: 10.1021/nl0629512
(28) Wang, F. Y.; Sun, W.; Wang, H. B.; Zhao, J. W.; Kiguchi, M.;Sun, C. Q. J. Nanopart. Res. 2012, 14, 10829
(29) Zhao, J. W.; Murakoshi, K.; Yin, X.; Kiguchi, M.; Guo, Y.;Wang, N.; Liang, S.; Liu, H. J. Phys. Chem. C 2008, 112,20088. doi: 10.1021/jp8055448
(30) Zhou, L. Q. Coal Mine Machinery 2003, 3, 7. [周里群.煤矿机械, 2003, 3, 7.]

[1]	Yanpeng Fu, Changbao Zhu. Design Strategies for Sodium Electrode Materials: Solid-State Ionics Perspective [J]. Acta Phys. -Chim. Sin., 2023, 39(3): 2209002-0.
[2]	Houfu Song, Feiyu Kang. Recent Progress on Thermal Conduction of Graphene [J]. Acta Phys. -Chim. Sin., 2022, 38(1): 2101013-.
[3]	Wenqiong Chen, Yongji Guan, Jiao Zhang, Junjie Pei, Xiaoping Zhang, Youquan Deng. Atomistic Insight into Changes in the Vibrational Spectrum of Ionic Liquids under External Electric Field [J]. Acta Phys. -Chim. Sin., 2021, 37(10): 2001004-.
[4]	Tao ZHANG,Yunguang QIU,Qichao LUO,Xi CHENG,Lifen ZHAO,Xin YAN,Bo PENG,Hualiang JIANG,Huaiyu YANG. Concentration Dependent Effects of Ca²⁺ and Mg²⁺ on the Phosphatidylethanolamine-Phosphatidylglycerol Bilayer [J]. Acta Physico-Chimica Sinica, 2019, 35(8): 840-849.
[5]	Xiejun XU,Xingqing XIAO,Shouhong XU,Honglai LIU. Computational Study of Thermosensitivity of Liposomes Modulated by Leucine Zipper-Structured Lipopeptides [J]. Acta Physico-Chimica Sinica, 2019, 35(6): 598-606.
[6]	Kangjie LYU,Yanqiu PENG,Li XIAO,Juntao LU,Lin ZHUANG. Atomistic Understanding of the Peculiar Dissolution Behavior of Alkaline Polymer Electrolytes in Alcohol/Water Mixed Solvents [J]. Acta Phys. -Chim. Sin., 2019, 35(4): 378-384.
[7]	Huachao YANG,Zheng BO,Xiaorui SHUAI,Jianhua YAN,Kefa CEN. Influence of Wettability on the Charging Dynamics of Electric Double-Layer Capacitors [J]. Acta Phys. -Chim. Sin., 2019, 35(2): 200-207.
[8]	Wenqiong CHEN,Yongji GUAN,Xiaoping ZHANG,Youquan DENG. Influence of External Electric Field on Vibrational Spectrum of Imidazolium-Based Ionic Liquids Probed by Molecular Dynamics Simulation [J]. Acta Phys. -Chim. Sin., 2018, 34(8): 912-919.
[9]	Fu-Feng LIU,Yu-Bo FAN,Zhen LIU,Shu BAI. Molecular Mechanism Underlying Affinity Interactions between Z_Aβ3 and the A_β16-40 Monomer [J]. Acta Phys. -Chim. Sin., 2017, 33(9): 1905-1914.
[10]	Liao-Ran CAO,Chun-Yu ZHANG,Ding-Lin ZHANG,Hui-Ying CHU,Yue-Bin ZHANG,Guo-Hui LI. Recent Developments in Using Molecular Dynamics Simulation Techniques to Study Biomolecules [J]. Acta Phys. -Chim. Sin., 2017, 33(7): 1354-1365.
[11]	Fang CHEN,Yuan-Yuan LIU,Jian-Long WANG,Ning-Ning Su,Li-Jie LI,Hong-Chun CHEN. Investigation of the Co-Solvent Effect on the Crystal Morphology of β-HMX using Molecular Dynamics Simulations [J]. Acta Phys. -Chim. Sin., 2017, 33(6): 1140-1148.
[12]	Yi-Jian CHEN,Hong-Tao ZHOU,Ji-Jiang GE,Gui-Ying XU. Aggregation Behavior of Double-Chained Anionic Surfactant 1-C_m-C₉-SO₃Na at Air/Liquid Interface: Molecular Dynamics Simulation [J]. Acta Phys. -Chim. Sin., 2017, 33(6): 1214-1222.
[13]	Qing-Kang LIU,Wen-Ping SONG,Qi-Tao HUANG,Guang-Yu ZHANG,Zhen-Xiu HOU. ReaxFF Reactive Molecular Dynamics Simulation of the Oxidation of Silicon-doped Amorphous Carbon Film in Heat-assisted Magnetic Recording [J]. Acta Phys. -Chim. Sin., 2017, 33(12): 2472-2479.
[14]	Yi-Ran SUN,Fei YU,Jie MA. Research Progress of Nanoconfined Water [J]. Acta Phys. -Chim. Sin., 2017, 33(11): 2173-2183.
[15]	Shao-Gui WU,Dan FENG. Free Energy Calculation for Base Pair Dissociation in a DNA Duplex [J]. Acta Phys. -Chim. Sin., 2016, 32(5): 1282-1288.

Molecular Dynamics Simulation of a Nanosized Device

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0