Citation: Fu Cui-liu, Sun Zhao-yan. A Simple and Effective Boundary Model in Nonequilibrium Molecular Dynamics Method[J]. Chinese Journal of Polymer Science, ;2016, 34(9): 1150-1157. doi: 10.1007/s10118-016-1831-3 shu

A Simple and Effective Boundary Model in Nonequilibrium Molecular Dynamics Method

Fu Cui-liu ^a ,
Sun Zhao-yan ^a,b,,

a.
State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
b.
Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology, Yili Normal University, Yining 835000, China

Corresponding author: Sun Zhao-yan, zysun@ciac.ac.cn
Received Date: 24 March 2016
Revised Date: 25 April 2016
Accepted Date: 25 April 2016

Fund Project: the National Natural Science Foundation of China Nos. 21222407, 21104082 and 21474111the National Basic Research Program of China 973 Program, 2012CB821500

We propose a simple and effective boundary model in a nonequilibrium molecular dynamics (NEMD) simulation to study the out-of-equilibrium dynamics of polymer fluids. The present boundary model can effectively weaken the depletion effect and the slip effect near the boundary, and remove the unwanted heat instantly. The validity of the boundary model is checked by investigating the flow behavior of dilute polymer solution driven by an external force. Reasonable density distributions of both polymer and solvent particles, velocity profiles of the solvent and temperature profiles of the system are obtained. Furthermore, the studied polymer chain shows a cross-streaming migration towards center of the tube, which is consistent with that predicted in previous literatures. These numerical results give powerful evidences for the validity of the present boundary model. Besides, the boundary model can also be used in other flows in addition to the Poiseuille flow.
- Boundary condition,
- Depletion effect,
- Velocity profile,
- Density distribution,
- Nonequilibrium molecular dynamics
1. [1]
  Liu, D., Cui, K., Huang, N., Wang, Z. and Li, L., Sci. China Chem., 2015, 58: 1570 doi: 10.1007/s11426-015-5361-6
2. [2]
  Sussman, D.M., Tung, W.S., Winey, K.I., Schweizer, K.S. and Rigglemann, R.A., Macromolecules, 2014, 47: 6462 doi: 10.1021/ma501193f
3. [3]
  Barrat, J.L. and Bocquet, L., Phys. Rev. Lett., 1999, 82: 4671 doi: 10.1103/PhysRevLett.82.4671
4. [4]
  He, Z. and Zhou, J., Carbon, 2014, 78: 500 doi: 10.1016/j.carbon.2014.07.031
5. [5]
  ClarkII, J.K. and Paddison, S.J., Phys. Chem. Chem. Phys., 2014, 16: 17756 doi: 10.1039/C4CP00415A
6. [6]
  Hu, C., Bai, M., Lv, J., Wang, P., Zhang, L. and Li, X., Microfluid Nanofluid, 2014, 17: 581 doi: 10.1007/s10404-013-1323-5
7. [7]
  Succi, S., "The lattice boltzmann equation for fluid dynamics and beyond", Clarendon Press, Oxford, 2001
8. [8]
  Kekre, R., Butler, J.E. and Ladd, A.J., Phys. Rev. E, 2010, 82: 011802
9. [9]
  Todd, B.D. and Daivis, P.J., Molecular Simulation, 2007, 33: 189 doi: 10.1080/08927020601026629
10. [10]
  Ouyang, Y., Hao, L., Ma, Y. and Guo, H., Sci. China Chem., 2015, 58: 1013 doi: 10.1007/s11426-015-5335-8
11. [11]
  Allen, M.P. and Tildesley, D.J., "Computer simulation of liquids" Clarendon: Oxford, 1987
12. [12]
  Frenkel, D. and Smit, B., "Understanding molecular simulation: from algorithms to applications", Academic Press, 2002
13. [13]
  Basconi, J.E. and Shirts, M.R., J. Chem. Theory Comput., 2013, 9: 2887 doi: 10.1021/ct400109a
14. [14]
  Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., DiNola, A. and Haak, J.R., J. Chem. Phys., 1984, 81: 3684 doi: 10.1063/1.448118
15. [15]
  Todd, B.D. and Evans, D.J., Phys. Rev. E., 1997, 55: 2800
16. [16]
  Todd, B.D., Evans, D.J. and Daivis, P.J., Phys. Rev. E, 1995, 52: 1627 doi: 10.1103/PhysRevE.52.1627
17. [17]
  Khare, R., de Pablo, J. and Yethiraj, A., J. Chem. Phys., 1997, 107: 2589 doi: 10.1063/1.474570
18. [18]
  Heinbuch, U. and Fischer, J., Phys. Rev. A, 1988, 40: 1144
19. [19]
  Thompson, P.A., Nature, 1997, 389: 360 doi: 10.1038/38686
20. [20]
  Soong, C.Y., Yen, T.H. and Tzeng, P.Y., Phys. Rev. E, 2007, 76: 036303 doi: 10.1103/PhysRevE.76.036303
21. [21]
  Varnik, F. and Binder, K., J. Chem. Phys., 2002, 117: 6336 doi: 10.1063/1.1503770
22. [22]
  Fu, C., Sun, Z. and An, L., Chinese J. Polym. Sci., 2013, 31(3): 388 doi: 10.1007/s10118-013-1231-x
23. [23]
  Li, Z.Q., Li, Y.J., Wang, Y.M., Sun, Z.Y. and An, L.J., Macromolecules, 2010, 43: 5896 doi: 10.1021/ma100734r
24. [24]
  Dünweg, B. and Kremer, K., J. Chem. Phys., 1993, 99: 6983 doi: 10.1063/1.465445
25. [25]
  Fu, C., Ouyang, W., Sun, Z. and An, L., J. Chem. Phys., 2007, 127: 044903 doi: 10.1063/1.2750338
26. [26]
  Underhill, P.T. and Doyle, P.S., J. Non-Newtonian Fluid Mech., 2004, 122: 3 doi: 10.1016/j.jnnfm.2003.10.006
27. [27]
  Fu, C., Sun, Z. and An, L., J. Phys. Chem. B, 2011, 115: 11345 doi: 10.1021/jp207957a
28. [28]
  Fu, C., Jia, X., Sun, Z. and An, L., Polymer, 2014, 55: 4538 doi: 10.1016/j.polymer.2014.07.006
29. [29]
  Rappaport, D.C., "The art of molecular dynamics simulation", Cambridge university press, 1997
30. [30]
  Koplik, J., Banavar, J.R. and Willemsen, J.F., Phys. Rev. Lett., 1988, 60: 1282 doi: 10.1103/PhysRevLett.60.1282
31. [31]
  Reddig, S. and Stark, H., J. Chem. Phys., 2011, 135: 165101 doi: 10.1063/1.3656070
32. [32]
  Sekhon, G., Armstrong, R.C. and Jhon, M.S., J. Polym. Sci., Part B: Polym. Phys., 1982, 20: 947
33. [33]
  Ma, B.H. and Graham, M.D., Phys. Fluids, 2005, 17: 083103 doi: 10.1063/1.2011367
34. [34]
  Huang, C.C., Sutmann, G., Gompper, G. and Winkler, R.G., Europhys. Lett., 2011, 93: 54004 doi: 10.1209/0295-5075/93/54004
35. [35]
  Winkler, R.G., Phys. Rev. Lett., 2006, 97: 128301 doi: 10.1103/PhysRevLett.97.128301
36. [36]
  Gerashchenko, S. and Steinberg, V., Phys. Rev. Lett., 2006, 96: 038304 doi: 10.1103/PhysRevLett.96.038304
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