Advertisement

A Perspective on Multi-scale Simulation: Toward Understanding Water-silica

  • S. B. Trickey
  • S. Yip
  • Hai-ping Cheng
  • Keith Runge
  • P. A. Deymier
Article

Abstract

We discuss the conceptual and practical developments that evolved over the past seven-plus years when our multidisciplinary team took on the challenge of understanding a single complex system – water and silica – through multi-scale modeling and simulation. The discussion provides the context for the ten contributions, from various groupings of the team, that make this coordinated special issue. In the evolution of our project, we have come to appreciate the need for a framework that essentially defines the intellectual basis of computational science. We have found that the usual utilitarian notion of simulation is lacking a conceptual counterpart: by itself, it does not address the scientific challenge of analyzing complex phenomena, such as chemo-mechanical processes, across various length scales. The problem of water and silica is prototypical with regard to many complex systems of current interest. In them, the effects of chemical activity and dynamical stress are involved simultaneously and essentially. This essential dependence presents opportunities for a multi-scale strategy that combines quantum and classical methods of simulation. As often is the case with “obvious” approaches, one encounters many subtle aspects. We summarize the issues we have encountered, thus laying the ground work for the detailed topical papers that follow.

Keywords

Molecular Dynamic Computational Science Atomistic Region Instrumental View Concurrent Model 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Iler R.K., (1979) The chemistry of silica. John Wiley & Son Inc, New YorkGoogle Scholar
  2. 2.
    Legrand A.P. (Ed), (1998) The surface properties of silica. John Wiley & Son Ltd, LondonGoogle Scholar
  3. 3.
    Hochella M.F.J., White A.F. (Eds), Mineral–water interface geochemistry. Review in mineralogy P.H. Ribbe (Ed.) vol. 23. BookCrafters Inc., Chelsa, 1990Google Scholar
  4. 4.
    Cygan R.T., Kubicki J.D. (Eds), (2001) Molecular modeling theory: Applications in the geoscience. Reviews in mineralogy and geochemistry. Rosso J.J., Ribbe P.H. (Eds), vol. 42. Geochemical Society and Mineralogy Society of America, Washington DCGoogle Scholar
  5. 5.
    Griggs D., (1967) Geophys. J. Roy. Astronom. Soc. 14: 19Google Scholar
  6. 6.
    Chong S.L., Wang D.X., Hayes J.D., Wilhite B.W., Malik A., (1997) Anal. Chem. 69: 3889CrossRefGoogle Scholar
  7. 7.
    Bolis V., Fubini B., Marchese L., Martra G., Costa D., (1991) J. Chem. Soc.-Faraday Trans., 87: 497CrossRefGoogle Scholar
  8. 8.
    Kinney D.R., Chuang I.S., Maciel G.E., (1993) J. Am. Chem. Soc. 115: 6786CrossRefGoogle Scholar
  9. 9.
    Vigil G., Xu Z.H., Steinberg S., Israelachvili J., (1994) J. Col. Int. Sci. 165: 367CrossRefGoogle Scholar
  10. 10.
    Chuang I.S., Maciel G.E., (1996) J. Am. Chem. Soc., 118: 401CrossRefGoogle Scholar
  11. 11.
    Milling A.J. and Kendall K., Langmuir, 16 (2000) 5106Google Scholar
  12. 12.
    Bunker B.C., Haaland D.M., Michalske T.A., Smith W.L., (1989) Surface Sci., 222: 95CrossRefADSGoogle Scholar
  13. 13.
    Bunker B.C., Haaland D.M., Ward K.J., Michalske T.A., Smith W.L., Binkley C.F., Melius C.F., Balfe C.A.,(1989) Surface Sci., 210: 406CrossRefADSGoogle Scholar
  14. 14.
    Gun’ko V.M., Turov V.V., (1999). Langmuir 15: 6405CrossRefGoogle Scholar
  15. 15.
    Casarin M., Falcomer D., Glisenti A., Natile M.M., Poli F., Vittadini A., (2005) Chem. Phys. Let. 405: 459ADSCrossRefGoogle Scholar
  16. 16.
    Liu D.F., Ma G., Xu M., Allen H.C., (2005) Environ. Sci. & Technol. 39: 206Google Scholar
  17. 17.
    Shchukarev A., Rosenqvist J., Sjoberg S., (2004) J. Electr. Spect. Related Phenom., 137–40: 171CrossRefGoogle Scholar
  18. 18.
    Alnaimi S.M., Mitchell J., Strange J.H., Webber J.B.W., (2004) J. Chem. Phys. 120: 2075PubMedCrossRefADSGoogle Scholar
  19. 19.
    Nalaskowski J., Drelich J., Hupka J., Miller J.D., (2003). Langmuir 19: 5311CrossRefGoogle Scholar
  20. 20.
    Kim Y.D., Wei T., Stultz J., Goodman D.W., (2003). Langmuir 19: 1140CrossRefGoogle Scholar
  21. 21.
    Pelmenschikov A.G., Morosi G., Gamba A., (1997) J. Phys. Chem. A, 101: 1178CrossRefGoogle Scholar
  22. 22.
    Feuston B.P., Garofalini S.H., (1990) J. Appl. Phys. 68: 4830CrossRefADSGoogle Scholar
  23. 23.
    Garofalini S.H., (1990) J. Non-Crystal. Solids, 120: 1CrossRefADSGoogle Scholar
  24. 24.
    Lee S.H., Rossky P.J., (1994) J. Chem. Phys. 100: 3334CrossRefADSGoogle Scholar
  25. 25.
    Bakaev V.A., Steele W.A., (1999) J. Chem. Phys. 111: 9803CrossRefADSGoogle Scholar
  26. 26.
    Walsh T.R., Wilson M., Sutton A.P., (2000) J. Chem. Phys. 113: 9191CrossRefADSGoogle Scholar
  27. 27.
    Iarlori S., Ceresoli D., Bernasconi M., Donadio D., Parrinello M., (2001) J. Phys. Chem. B 105: 8007CrossRefGoogle Scholar
  28. 28.
    Van Ginhoven R.M., Jonsson H., Corrales L.R., (2005) Phys. Rev. B, 71: 024208CrossRefADSGoogle Scholar
  29. 29.
    Ma Y.C., Foster A.S., Nieminen R.M., (2005) J. Chem. Phys. 122: 14709CrossRefGoogle Scholar
  30. 30.
    Du M.H., Kolchin A., Cheng H.P., (2003) J. Chem. Phys. 119: 6418CrossRefADSGoogle Scholar
  31. 31.
    Du M.H., Wang L.L., Kolchin A., Cheng H.P., (2003) Eur. Phys. J. D, 24: 323CrossRefADSGoogle Scholar
  32. 32.
    Du M.H., Kolchin A., Cheng H.P., (2004) J. Chem. Phys. 120: 1044PubMedCrossRefADSGoogle Scholar
  33. 33.
    Bakos T., Rashkeev S.N., Pantelides S.T., (2004) Phys. Rev. B, 69: 195206CrossRefADSGoogle Scholar
  34. 34.
    Bruce I.J., Sen T., (2005). Langmuir 21: 7029PubMedCrossRefGoogle Scholar
  35. 35.
    Bagwe R.P., Yang C.Y., Hilliard L.R., Tan W.H., (2004). Langmuir 20: 8336PubMedCrossRefGoogle Scholar
  36. 36.
    Ikeda Y., Kameda Y., (2004) J. Sol-Gel Sci. Techn. 31: 137CrossRefGoogle Scholar
  37. 37.
    Borum L., Wilson O.C., (2003). Biomaterials 24: 3681PubMedCrossRefGoogle Scholar
  38. 38.
    Song J.Y., Choi M., (2002) Phys. Rev. B, 65: 241302CrossRefADSGoogle Scholar
  39. 39.
    Lin C.F., Chung P.F., Chen M.J., Su W.F., (2002) Opt. Lett. 27: 713PubMedADSGoogle Scholar
  40. 40.
    Farmer S.C., Patten T.E., (2001) Chem. Mater. 13: 3920CrossRefGoogle Scholar
  41. 41.
    Xu C., Wang W.N., Zhang W.H., Zhuang J., Liu L., Kong Q.Y., Zhao L., Long Y.C., Fan K.N., Qian S.X., Li Y.F., (2000) J. Phys. Chem. A 104: 9518CrossRefGoogle Scholar
  42. 42.
    Tang F.Q., Meng X.W., Chen D., Ran J.G., Zheng C.Q., (2000) Sci. China Ser. B, 43: 268Google Scholar
  43. 43.
    Glinka Y.D., Lin S.H., Chen Y.T., (2000) Phys. Rev. B, 62: 4733CrossRefADSGoogle Scholar
  44. 44.
    Caruso F., Mohwald H., (1999). Langmuir 15: 8276CrossRefGoogle Scholar
  45. 45.
    Wang J., Shen J., Zhou B., Deng Z.S., Zhao L., Zhu L., Li Y.F., (1998). Nanostruct Mater. 10: 909MATHCrossRefGoogle Scholar
  46. 46.
    Osseoasare K., Arriagada F.J. (1990) Col. Surface, 50: 321CrossRefGoogle Scholar
  47. 47.
    Meng G.W., Peng X.S., Wang Y.W., Wang C.Z., Wang X.F., Zhang L.D., (2003) Appl. Phys. B-Lasers O, 76: 119ADSGoogle Scholar
  48. 48.
    Woldegiorgis A., Jansson K., Roeraade J., (2005) J. Mater. Sci. 40: 583CrossRefADSGoogle Scholar
  49. 49.
    Gasparac R., Kohli P., Mota M.O., Trofin L., Martin C.R., (2004). Nano Lett, 4: 513CrossRefADSGoogle Scholar
  50. 50.
    Peng X.S., Zhang L.D., Meng G.W., Wang X.F., Wang Y.W., Wang C.Z., Wu G.S., (2002) J. Phys. Chem. B, 106: 11163CrossRefGoogle Scholar
  51. 51.
    Gu W., Tripp C.P., (2005). Langmuir, 21: 211PubMedCrossRefGoogle Scholar
  52. 52.
    Shang H.M., Wang Y., Limmer S.J., Chou T.P., Takahashi K., Cao G.Z., (2005). Thin Solid Films 472: 37CrossRefADSGoogle Scholar
  53. 53.
    Hajji P., David L., Gerard J.F., Pascault J.P., Vigier G., J. (1999) Polym. Sci. Pol. Phys. 37: 3172CrossRefGoogle Scholar
  54. 54.
    Cheng H.P., Barnett R.N., Landman U., (2002) J. Chem. Phys. 116: 9300CrossRefADSGoogle Scholar
  55. 55.
    Huff N.T., Demiralp E., Cagin T., Goddard W.A., (1999) J. Non-Crystal. Solids 253: 133CrossRefADSGoogle Scholar
  56. 56.
    Du M.H., Cheng H.P., (2003) Int. J. Quantum Chem. 93: 1CrossRefGoogle Scholar
  57. 57.
    Pople J.A., (1999) Rev. Modern Phys. 71: 1267CrossRefADSGoogle Scholar
  58. 58.
    Griffith A.A., (1920) Phil. Trans. Roy. Soc. A221: 163ADSGoogle Scholar
  59. 59.
    Inglis C.E., (1913) Trans. Int. Naval. Arch. London V.LV: 219Google Scholar
  60. 60.
    Lawn B., In Fracture of Brittle Solids, (Cambridge Solid State Science Series, Second Edition), p. 33.Google Scholar
  61. 61.
    Irwin G.R., (1957) J. Appl. Mech. 24: 361Google Scholar
  62. 62.
    Orowan E., (1942) Repts. Prog. Phys. 12: 185CrossRefADSGoogle Scholar
  63. 63.
    Barenblatt G.I., (1962) Adv. Appl. Mech. 7: 55MathSciNetCrossRefGoogle Scholar
  64. 64.
    Rountree C.L., Kalia R.K., Lidorikis E., Nakano A., Van Brutzel L., Vashishta P., (2002) Annu. Rev. Mater. Res. 32: 377CrossRefGoogle Scholar
  65. 65.
    Holland D., Marder M., (1998) Phys. Rev. Lett. 80: 746CrossRefADSGoogle Scholar
  66. 66.
    Swadener J.G., Baskes M.I., Nastasi M., (2002) Phys. Rev. Lett. 89: 855031CrossRefGoogle Scholar
  67. 67.
    Holian B.L., Ravelo R., (1995) Phys. Rev. B. 51: 11275CrossRefADSGoogle Scholar
  68. 68.
    Abraham F.F., Brodbeck D., Rafey R.A., Rudge W.E., (1994) Phys. Rev. Lett. 73: 272PubMedCrossRefADSGoogle Scholar
  69. 69.
    Abraham F.F., Brodbeck D., Rudge W.E., Xu X., (1997) J. Mech. Phys. Solids 45: 1595MATHCrossRefADSGoogle Scholar
  70. 70.
    Nakano A., Kalia R.K., Vasishta P., (1995) Phys. Rev. Lett. 75: 3138PubMedCrossRefADSGoogle Scholar
  71. 71.
    Kalia R.K., Nakano A., Omeltchenko A., Tsuruta K., Vashishta P., (1997) Phys. Rev. Lett. 78: 2144CrossRefADSGoogle Scholar
  72. 72.
    Mullins M., Dokanish M.A., (1982) Phil. Mag. A 46: 771ADSGoogle Scholar
  73. 73.
    Tadmor E.B., Phillips R., Ortiz M., (1996). Langmuir, 12: 4529CrossRefGoogle Scholar
  74. 74.
    Frantziskonis G., Deymier P.A., (2000) Model. Simul. Mater. Sci. Eng. 8: 649CrossRefADSGoogle Scholar
  75. 75.
    Yip S., (Ed), (2005) Handbook of Materials Modeling. Springer, New YorkGoogle Scholar
  76. 76.
    Rafii-Tabar H., Hua L., Cross M., (1998) J. Phys.: Condens. Matter. 10: 2375CrossRefADSGoogle Scholar
  77. 77.
    Rudd R.E., Broughton J.Q., (1998) Phys. Rev. B. 58: 5893CrossRefADSGoogle Scholar
  78. 78.
    Bernstein N., Hess D.W., (2003) Phys. Rev. Lett. 91: 0255011CrossRefGoogle Scholar
  79. 79.
    Csanyi G., Albaret T., Payne M.C., De Vita A., (2004) Phys. Rev. Lett. 93: 1755031Google Scholar
  80. 80.
    Soules T.F., Busbey R.F., (1981) J. Chem. Phys. 75: 969CrossRefADSGoogle Scholar
  81. 81.
    Ochoa R., Simmons J.H., (1985) J. Non-Cryst. Solids 75: 413CrossRefADSGoogle Scholar
  82. 82.
    Ochoa R., Swiler T.P., Simmons J.H., (1991) J. Non-Cryst. Solids 128: 57CrossRefADSGoogle Scholar
  83. 83.
    Simmons J.H., Swiler T.P., Ochoa R., J. (1991) Non-Cryst. Solids 134: 179CrossRefADSGoogle Scholar
  84. 84.
    Swiler T.P., Simmons J.H., Wright A.C., (1995) J. Non-Cryst. Solids 182: 68CrossRefADSGoogle Scholar
  85. 85.
    Van Brutzel L., Rountree C.L., Kalia R.K., Nakano A., Vashishta P., Dynamic Fracture Mechanisms in Nanostructured and Amorphous Silica Glasses. Million Atom Molecular Dynamics Simulations, In Materials Research Society Symposium Proceedings April 2002, (MRS, 2002) Vol. 703 p. 117Google Scholar
  86. 86.
    Guilloteau E., Charrue H., Creuzet F., (1996) Europhys. Lett. 34: 549CrossRefADSGoogle Scholar
  87. 87.
    Celarie F., Prades S., Bonamy D., Ferrero L., Bouchaud E., Guillot C., Marliere C., (2003) Phys. Rev. Lett. 90: 75504CrossRefADSGoogle Scholar
  88. 88.
    Kieffer J., Angell C.A., (1988) J. Non-Cryst. Solids 106: 336CrossRefADSGoogle Scholar
  89. 89.
    Krishna Muralidharan, Deymier P.A., Simmons J.H., Runge K., (2005) J. Non-Crystal Solids 351: 1532CrossRefADSGoogle Scholar

Copyright information

© Springe 2006

Authors and Affiliations

  • S. B. Trickey
    • 1
  • S. Yip
    • 2
  • Hai-ping Cheng
    • 1
  • Keith Runge
    • 1
  • P. A. Deymier
    • 3
  1. 1.Quantum Theory Project, Departments of Physics and of ChemistryUniversity of FloridaGainesvilleUSA
  2. 2.Department of Nuclear EngineeringMassachusetts Institute of TechnologyCambridgeUSA
  3. 3.Department of Materials Science and EngineeringThe University of ArizonaTucsonUSA

Personalised recommendations