Issue
Korean Journal of Chemical Engineering,
Vol.33, No.11, 3069-3078, 2016
A review on particle dynamics simulation techniques for colloidal dispersions: Methods and applications
Colloidal dispersions have attracted much attention both from academia and industry due to industrial significance and complex dynamic properties. Accordingly, a variety of attempts have been made to understand the complicated physics of colloidal dispersions. Particle dynamics simulation has been playing an important role in exploring colloidal systems as a strong complement to experimental approaches from which it is hard to get exact microscopic information. Our aim is to provide a well-organized and up-to-date guide to particle dynamics simulation of colloidal dispersions. Among diverse particle dynamics simulation techniques, we focus on Brownian dynamics, Stokesian dynamics, multi-particle collision dynamics, and self-consistent particle simulation techniques. First, the concept of the simulation techniques will be described. Then, for each simulation technique, pros and cons are discussed with a broad range of applications, including concentrated hard sphere suspensions and biological systems. It is expected that this article helps to identify and motivate research challenges.
[References]
  1. Dhont JKG, An introduction to dynamics of colloids, Elsevier (2003).
  2. Russel WB, Saville DA, Schowalter WR, Colloidal dispersions, Cambridge University Press, Cambridge (1989).
  3. Mewis J, Wagner NJ, Colloidal suspension rheology, Cambridge University Press, Cambridge (2013).
  4. Gurnon AK, Wagner NJ, J. Fluid Mech., 769, 242, 2015
  5. Kim JM, Eberle APR, Gurnon AK, Porcar L, Wagner NJ, J. Rheol., 58(5), 1301, 2014
  6. Hoekstra H, Mewis J, Narayanan T, Vermant J, Langmuir, 21(24), 11017, 2005
  7. Hsiao LC, Newman RS, Glotzer SC, Solomon MJ, PNAS, 109, 16029, 2012
  8. Kim JM, Eberle APR, Gurnon AK, Porcar L, Wagner NJ, J. Rheol., 58(5), 1301, 2014
  9. Einstein A, Investigations of the theory of Brownian movement, Dover, Newyork (1956).
  10. Hinch EJ, Leal LG, J. Fluid Mech., 52, 683, 1972
  11. Batchelor GK, J. Fluid Mech., 83, 97, 1977
  12. Evans W, Fish J, Keblinski P, Appl. Phys. Lett., 88, 093116, 2006
  13. Satoh A, Introduction to Molecular-microsimulation of colloidal dispersions, Elsevier, Amsterdam (2003).
  14. Hansen JP, McDonald IR, Theory of simple liquids, Academic Press, London (1986).
  15. Allen M, Tildesley D, Computer Simulation of liquids, Oxford University Press, Oxford (1987).
  16. Larson RG, The structure and rheology of complex fluids, Oxford University Press, New York (1999).
  17. Foss DR, Brady JF, J. Rheol., 44(3), 629, 2000
  18. Koumakis N, Brady JF, Petekidis G, Phys. Rev. Lett., 110, 178301, 2013
  19. Verwey EJW, Overbeek JTG, Theory of the stability of lyophobic colloids, Dover, Newyork (1947).
  20. Lekkerkerker HNW, Tuinier R, Colloids and the Depletion Interaction, Springer, London (2011).
  21. Asakura S, Oosawa F, J. Chem. Phys., 22, 1255, 1954
  22. Asakura S, Oosawa F, J. Polym. Sci., 33, 183, 1958
  23. Verlet L, Phys. Rev., 159, 98, 1967
  24. Rowlinson JS, Physica A, 156, 15, 1989
  25. Kubo R, Rep. Prog. Phys., 29, 255, 1966
  26. Gardiner C, Stochastic Methods, Springer, Newyork (2009).
  27. Ottinger HC, Stochastic processes in polymeric fluids, Springer, New York (1996).
  28. Lamb H, Hydrodynamics, Cambridge University Press, Cambridge (1906).
  29. Happel J, Brenner H, Low Reynolds number hydrodynamics, Springer, New York (1983).
  30. Ermak D, J. Chem. Phys., 62, 4189, 1975
  31. Rotne J, Prager S, J. Chem. Phys., 50, 4831, 1969
  32. Fixman M, Macromolecules, 19, 1204, 1986
  33. Park JD, Ahn KH, Soft Matter, 9, 11650, 2013
  34. Park JD, Lee SJ, Ahn KH, Soft Matter, 11, 9262, 2015
  35. Koumakis N, Moghimi E, Besseling R, Poon WCK, Brady JF, Petekidis G, Soft Matter, 11, 4640, 2015
  36. Koumakis N, Laurati M, Egelhaaf SU, Brady JF, Petekidis G, Phys. Rev. Lett., 108, 098303, 2012
  37. Santos PHS, Campanella OH, Carignano MA, Soft Matter, 9, 709, 2013
  38. Santos PHS, Campanella OH, Carignano MA, J. Phys. Chem. B, 114(41), 13052, 2010
  39. Whittle M, Dickinson E, Mol. Phys., 90, 739, 1997
  40. Whittle M, Dickinson E, J. Chem. Soc.-Faraday Trans., 94, 2453, 1998
  41. Rzepiela AA, van Opheusden JHJ, J. Rheol., 48(4), 863, 2004
  42. Koumakis N, Laurati M, Jacob AR, Mutch KJ, Abdellali A, Schofield AB, Egelhaaf SU, Brady JF, Petekidis G, J. Rheol., 60, 603, 2016
  43. Lu PJ, Zaccarelli E, Ciulla F, Schofield AB, Sciortino F, Weitz DA, Nature, 453, 499, 2008
  44. Zaccarelli E, J. Phys. Condens. Matter, 19, 323101, 2007
  45. Lu PJ, Weitz DA, Annu. Rev. Condens. Matter. Phys., 4, 217, 2013
  46. Weeks ER, Weitz DA, Chem. Phys., 284, 361, 2002
  47. Weeks ER, Weitz DA, Phys. Rev. Lett., 89, 095704, 2012
  48. Bonn D, Paredes J, Denn MM, Berthier L, Divoux T, Manneville S, arXiv:1502.05281v1 (2015).
  49. Ilie IM, Briels WJ, den Otter WK, J. Chem. Phys., 142, 114103, 2015
  50. Mohammadi M, Larson ED, Liu J, Larson RG, J. Chem. Phys., 142, 024108, 2015
  51. Mossa S, Michele CD, Sciortino F, J. Chem. Phys., 126, 014905, 2007
  52. Cerbelaud M, Ferrando R, Videcoq A, J. Chem. Phys., 132, 084701, 2010
  53. Garcia-Perez P, Pagnoux C, Pringuet A, Videcoq A, Baumard JF, J. Colloid Interface Sci., 313(2), 527, 2007
  54. Xu J, Wang Y, He X, Soft Matter, 11, 7433, 2015
  55. Zheng X, ten Hagen B, Kaiser A, Wu M, Cui H, Silber-Li Z, Lowen H, Phys. Rev. E, 88, 032304, 2013
  56. Doyle PS, Ladoux B, Viovy JL, Phys. Rev. Lett., 84, 4769, 2000
  57. Schroeder CM, Babcock HP, Shaqfeh ESG, Chu S, Science, 301(19), 1515, 2003
  58. Saphiannikova MG, Pryamitsyn VA, Cosgrove T, Macromolecules, 31(19), 6662, 1998
  59. Larson RG, Hu H, Smith DE, Chu S, J. Rheol., 43(4), 1998
  60. Hur JS, Shaqfeh ESG, Larson RG, J. Rheol., 44(4), 713, 2000
  61. Narsimhan V, Renner CB, Doyle PS, ACS Macro. Lett., 5, 123, 2016
  62. Sottas P, Larquet E, Stasiak A, Dubochet J, Biophysical J., 77, 1858, 1999
  63. Vologodskii A, Biophys. J., 90, 1594, 2006
  64. Pagani G, Green MJ, Poulin P, Pasquali M, PNAS, 109, 11599, 2012
  65. Mendes MJ, Schmidt HK, Pasquali M, J. Phys. Chem. B, 25, 112, 2008
  66. Brady JF, Bossis G, Annu. Rev. Fluid Mech, 20, 111, 1988
  67. Bossis G, Brady JF, J. Chem. Phys., 80, 5141, 1984
  68. Durlofsky L, Brady JF, Bossis G, J. Fluid Mech., 180, 21, 1987
  69. Durlofsky L, Brady JF, Bossis G, J. Fluid Mech., 180, 21, 1987
  70. Phung TN, Brady JF, Bossis G, J. Fluid Mech., 313, 181, 1996
  71. Kim ST, Karrila SJ, Microhydrodynamics: Principles and Selected Applications, Dover, New York (1991).
  72. Phung TN, Brady JF, Bossis G, J. Fluid Mech., 313, 181, 1996
  73. Kim ST, Mifflin RT, Phys. Fluids, 28, 2033, 1985
  74. Jefferey DJ, Onishi Y, J. Fluid Mech., 139, 261, 1984
  75. Dratler DI, Schowalter WR, Hoffman RL, J. Fluid Mech., 353, 1, 1997
  76. Foss DR, Brady JF, J. Fluid Mech., 407(1), 167, 2000
  77. Catherall AA, Melrose JR, Ball RC, J. Rheol., 44(1), 1, 2000
  78. Wagner NJ, Brady JF, Phys. Today, 62, 27, 2009
  79. Cheng X, Xu X, Rice SA, Dinner AR, Cohen I, PNAS, 109, 63, 2012
  80. Mari R, Seto R, Morris JF, Denn MM, J. Rheol., 58(6), 1693, 2014
  81. Seto R, Mari R, Morris JF, Denn MM, Phys. Rev. Lett., 111, 218301, 2013
  82. Swan JW, Brady JF, Moore RS, Phys. Fluids, 23, 071901, 2011
  83. Ishikawa T, Locsei JT, Pedley TJ, Phys. Rev. E, 82, 021408, 2010
  84. Ando T, Skolnick J, PNAS, 107, 18457, 2010
  85. Kutteh R, Phys. Rev. E., 69, 011406, 2004
  86. Wang M, Brady JF, J. Chem. Phys., 142, 064905, 2015
  87. Wang M, Heinen M, Brady JF, J. Chem. Phys., 142, 09490, 2015
  88. Sierou A, Brady JF, J. Fluid Mech., 448, 115, 2001
  89. Wang M, Heinen M, Brady JF, J. Comput. Phys., 306, 443, 2016
  90. Gompper G, Ihle T, Kroll DM, Winkler RG, Adv. Polym. Sci., 221, 1, 2009
  91. Kapral R, Adv. Chem. Phys., 140, 89, 2008
  92. Malevanets A, Kapral R, J. Chem. Phys., 110, 8605, 1999
  93. Malevanets A, Kapral R, J. Chem. Phys., 112(16), 7260, 2000
  94. He X, Luo LS, Phys. Rev. Lett., 56, 6811, 1997
  95. McNamara G, Zanetti G, Phys. Rev. Lett., 61, 2332, 1988
  96. Shan X, Chen H, Phys. Rev. E, 47, 1815, 1993
  97. Hoogerbrugge PJ, Koelman JMVA, Europhys. Lett., 19, 155, 1992
  98. Espanol P, Phys. Rev. E, 52, 1734, 1995
  99. Espanol P, Warren PB, Europhys. Lett., 30, 191, 1995
  100. Mussawisade K, Ripoll M, Winkler RG, Gompper G, J. Chem. Phys., 123, 144905, 2005
  101. Allahyarov E, Gompper G, Phys. Rev. E, 66, 036702, 2002
  102. Ihle T, Kroll DM, Phys. Rev. E, 63, 020201, 2001
  103. Ihle T, Tuzel E, Kroll DM, Phys. Rev. E, 72, 046707, 2005
  104. Kikuchi N, Pooley CM, Ryder JF, Yeomans JM, J. Chem. Phys., 119(12), 6388, 2003
  105. Noguchi H, Gompper G, Phys. Rev. E, 78, 016706, 2008
  106. Winkler RG, Huang CC, J. Chem. Phys., 130, 074907, 2009
  107. Myung JS, Winkler RG, Gompper G, J. Chem. Phys., 143, 243117, 2015
  108. Hecht M, Harting J, Ihle T, Herrmann HJ, Phys. Rev. E, 72, 011408, 2005
  109. Padding JT, Louis AA, Phys. Rev. Lett., 93, 220601, 2004
  110. Lee SH, Kapral R, J. Chem. Phys., 121(22), 11163, 2004
  111. Padding JT, Louis AA, Phys. Rev. E, 74, 031402, 1995
  112. Poblete S, Wysocki A, Gompper G, Winkler RG, Phys. Rev. E, 90, 033314, 2014
  113. Whitmer JK, Luijten E, J. Phys. Condens. Matter, 22, 104106, 2010
  114. Wysocki A, Royall CP, Winkler RG, Gompper G, Tanaka H, van Blaaderen A, Lowen H, Soft Matter, 5, 1340, 2009
  115. Ripoll M, Holmqvist P, Winkler RG, Gompper G, Dhont JKG, Lettinga MP, Phys. Rev. Lett., 101, 168302, 2008
  116. Kanehl P, Stark H, J. Chem. Phys., 142, 214901, 2015
  117. Frank S, Winkler RG, Europhys. Lett., 83, 38004, 2008
  118. Franosch T, Grimm M, Belushkin M, Mor FM, Foffi G, Forro L, Jeney S, Nature, 478(7367), 85, 2011
  119. Huang CC, Winkler RG, Sutmann G, Gompper G, Macromolecules, 43(23), 10107, 2010
  120. Huang CC, Gompper G, Winkler RG, J. Chem. Phys., 138, 144902, 2013
  121. Jiang L, Watari N, Larson RG, J. Rheol., 57(4), 1177, 2013
  122. Malevanets A, Yeomans JM, Europhys. Lett., 52, 231, 2000
  123. Mussawisade K, Ripoll M, Winkler RG, Gompper G, J. Chem. Phys., 123, 144905, 2005
  124. Myung JS, Taslimi F, Winkler RG, Gompper G, Macromolecules, 47(12), 4118, 2014
  125. Ripoll M, Mussawisade K, Winkler RG, Gompper G, Europhys. Lett., 68, 106, 2004
  126. Singh SP, Huang C, Westphal E, Gompper G, Winkler RG, J. Chem. Phys., 141, 084901, 2014
  127. Singh SP, Winkler RG, Gompper G, Phys. Rev. Lett., 107, 158301, 2011
  128. Taslimi F, Gompper G, Winkler RG, Macromolecules, 47(19), 6946, 2014
  129. Kobayashi H, Winkler RG, Polymer, 6, 1602, 2014
  130. Maccarrone S, Ghavami A, Holderer O, Scherzinger C, Lindner P, Richtering W, Richter D, Winkler RG, Macromolecules, 49(9), 3608, 2016
  131. Hu JJ, Wysocki A, Winkler RG, Gompper G, Sci. Rep., 5, 9586, 2015
  132. Hu J, Yang M, Gompper G, Winkler RG, Soft Matter, 11, 7867, 2015
  133. Reigh SY, Winkler RG, Gompper G, Soft Matter, 8, 4363, 2012
  134. Reigh SY, Winkler RG, Gompper G, PLoS One, 8, e70868, 2013
  135. McWhirter JL, Noguchi H, Gompper G, Proc. Natl. Acad. Sci. U.S.A., 106, 6039, 2009
  136. Noguchi H, Gompper G, Proc. Natl. Acad. Sci. U.S.A., 102, 14159, 2005
  137. Peltomaki M, Gompper G, Soft Matter, 9, 8346, 2013
  138. de Buyl P, Kapral R, Nanoscale, 5, 1337, 2013
  139. Elgeti J, Winkler RG, Gompper G, Rep. Prog. Phys., 78, 056601, 2015
  140. Zottl A, Stark H, Phys. Rev. Lett., 112, 118101, 2014
  141. Westphal E, Singh S, Huang CC, Gompper G, Winkler RG, Comput. Phys. Commun., 185, 495, 2014
  142. Myung JS, Song S, Ahn KH, Lee SJ, J. Non-Newton. Fluid Mech., 166(19-20), 1183, 2011
  143. Becker EB, Carey GF, Oden JT, Finite Elements: An Introduction, Prentice-Hall, New Jersey (1981).
  144. Myung JS, Song S, Ahn KH, J. Non-Newton. Fluid Mech., 199, 29, 2013
  145. Choi S, Ahn KH, J. Non-Newton. Fluid Mech., 211, 62, 2014