Contributions of molecular modeling to nanometer-scale science and technology

Handbook of Nanoscience, Engineering, and Technology

Volumn , Issue , 2002, Pages 24-1-24-33

  Brenner, Donald W ^a   Shenderova, O A ^a   Schall, J D ^a   Areshkin, D A ^a   Adiga, S ^a   Harrison, J A ^b   Stuart, S J ^c  

^a North Carolina State University   (United States)

^b UNITED STATES NAVAL ACADEMY   (United States)

^c CLEMSON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84902223609     PISSN: None     EISSN: None     Source Type: Book    
DOI: None     Document Type: Chapter

References (126)

1. Abell, G.C, (1985), Empirical chemical pseudopotential theory of molecular and metallic bonding, Phys. Rev. B 31, 6184-6196.
2. Adiga, S.P. and Brenner, D.W, (2002), Virtual molecular design of an environment-responsive nanoporous system, Nanoletters, 2, 567-572.
3. Balasubramanian, S., Klein, M., and Siepmann, J.I, (1996), Simulation studies of ultrathin films of linear and branched alkanes on a metal substrate, J. Phys. Chem. 100, 11960.
4. Balbes, L.M., Mascarella, S.W., and Boyd, D.B. (1994) Perspectives of modern methods in computeraided drug design, in Reviews in Computational Chemistry, K.B. Lipkowitz and D.B. Boyd, Eds., VCH Publishers, New York, 1994, Vol. 5, pp. 337-379.
5. Baskes, M.I., Nelson, J.S., and Wright, A.F, (1989), Semiempirical modified embedded-atom potentials for silicon and germanium, Phys. Rev. B 40, 6085.
6. Bitsanis, I., Magda, J., Tirrell, M., and Davis, H, (1987), Molecular dynamics of flow in micropores, J. Chem. Phys. 87, 1733-1750.
7. Bitsanis, I., Somers, S.A., Davis, T., and Tirrell, M, (1990), Microscopic dynamics of flow in molecularly narrow pores, J. Chem. Phys. 93, 3427-3431.
8. Bowen, J.P. and Allinger, N.L. (1991) Molecular mechanics: the art and science of parameterization, in Reviews in Computational Chemistry, K.B. Lipkowitz and D.B. Boyd, Eds., VCH Publishers, New York, Vol. 2, pp. 81-97.
9. Brenner, D.W, (1989), Relationship between the embedded-atom method and Tersoff potentials, Phys. Rev. Lett. 63, 1022.
10. Brenner, D.W, (1990), Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films, Phys. Rev. B 42, 9458
11. Brenner, D.W., Sinnott, S.B., Harrison, J.A., and Shenderova, O.A, (1996), Simulated engineering of nanostructures, Nanotechnology, 7, 161.
12. Brenner, D.W., Schall, J.D., Mewkill, J.P., Shenderova, O.A., and Sinnott, S.B. (1998) Virtual design and analysis of nanometer-scale sensor and device components,” J. Brit. Interplanetary Soc., 51 137 (1998).
13. Brenner, D.W., Shenderova, O.A., Areshkin, D.A., Schall, J.D., and Frankland, S.-J.V. (2002) Atomic modeling of carbon-based nanostructures as a tool for developing new materials and technologies, in Computer Modeling in Engineering and Science, in press.
14. Burkert, U. and Allinger, N.L. (1982) Molecular Mechanics, ACS Monograph 177, American Chemical Society, Washington, D.C., 1982.
15. Cagin, T., Jaramillo-Botero, A., Gao, G., and Goddard, W.A, (1998), Molecular mechanics and molecular dynamics analysis of Drexler-Merkle gears and neon pump, Nanotechnology, 9, 143-152.
16. Car, R. and Parrinello, M, (1985), Unified approach for molecular dynamics and density-functional theory, Phys. Rev. Lett. 55, 2471.
17. Carlsson, A.E, (1991), Angular forces in group-VI transition metals: application to W(100), Phys. Rev. B 44, 6590.
18. Chan, D.Y.C. and Horn, R.G, (1985), The drainage of thin liquid films between solid surfaces, J. Chem. Phys. 83, 5311-5324.
19. Cheong, W.C.D. and Zhang, L.C, (2000), Molecular dynamics simulation of phase transformations in silicon monocrystals due to nano-indentation, Nanotechnology 11, 173.
20. Clarke, D.R., Kroll, M.C., Kirchner, P.D., Cook, R.F., and Hockey, B.J, (1988), Amorphization and conductivity of silicon and germanium induced by indentation, Phys. Rev. Lett. 60, 2156.
21. Cyrot-Lackmann, F, (1968), Sur le calcul de la cohesion et de la tension superficielle des metaux de transition par une methode de liaisons fortes, J. Phys. Chem. Solids 29, 1235.
22. Daw M.S. and Baskes, M.I, (1983), Semiempirical quantum mechanical calculation of hydrogen embrittlement in metals, Phys. Rev. Lett. 50, 1285.
23. Derlet, P.M., Meyer, R., Lewis, L.J., Stuhr, U., and Van Swygenhoven, H, (2001), Low-frequency vibrational properties of nanocrystalline materials, Phys. Rev. Lett. 87, 205501.
24. Diestler, D.J., Schoen, M., and Cushman, J.H. (1993), On the thermodynamic stability of confined thin films under shear, Science 262, 545-547.
25. Drexler, E. (1992) Nanosystems: Molecular Machinery, Manufacturing and Computation, Wiley, New York.
26. Ercolessi, F., Parrinello, M., and Tossatti, E, (1988), Simulation of gold in the glue model, Philos. Mag. A 58, 213.
27. Finnis M.W. and Sinclair, J.E, (1984), A simple empirical n-body potential for transition metals, Philos. Mag. A 50, 45.
28. Foiles, S.M, (1993), Interatomic interactions for Mo and W based on the low-order moments of the density of states, Phys. Rev. B 48, 4287.
29. Foulkes, W.M.C. and Haydock, R, (1989), Tight-binding models and density-functional theory, Phys. Rev. B 39, 12520.
30. Frankland, S.J.V., Caglar A., Brenner D.W., and Griebel M, (2002), Molecular simulation of the influence of chemical cross-links on the shear strength of carbon nanotube-polymer interfaces, J. Phys. Chem. B 106, 3046.
31. Frauenheim, Th., Weich, F., Kohler, Th., Uhlmann, S., Porezag, D., and Seifert, G, (1995), Densityfunctional-based construction of transferable nonorthogonal tight-binding potentials for Si and SiH, Phys. Rev. B 52, 11492.
32. Garg, A., Han, J., and Sinnott, S.B, (1998a), Interactions of carbon-nanotubule proximal probe tips with diamond and graphene, Phys. Rev. Lett. 81, 2260.
33. Garg, A. and Sinnott, S.B, (1998b), Effect of chemical functionalization on the mechanical properties of carbon nanotubes, Chem. Phys. Lett. 295, 273.
34. Garrison, B.J. Srivastava, D, (1995), Potential energy surface for chemical reactions at solid surfaces, Annu. Rev. Phys. Chem. 46, 373.
35. Gee, M.L., McGuiggan, P.M., Israelachvili, J.N., and Homola, A.M, (1990), Liquid to solidlike transitions of molecularly thin films under shear, J. Chem. Phys. 93, 1895.
36. Gibson, J.B., Goland, A.N., Milgram, M., and Vineyard, G.H, (1960), Dynamics of radiation damage, Phys. Rev. 120, 1229.
37. Gorman, C.B. and Smith, J.C, (2000), Effect of repeat unit flexibility on dendrimer conformation as studied by atomistic molecular dynamics simulations, Polymer 41, 675.
38. Granick, S., Damirel, A.L., Cai, L.L., and Peanasky, J, (1995), Soft matter in a tight spot: nanorheology of confined liquids and block copolymers, Isr. J. Chem. 35, 75-84.
39. Han, J., Globus, A., Jaffe R., and Deardorff, G, (1997), Molecular dynamics simulations of carbon nanotube-based gears, Nanotechnology 8, 95.
40. Han, J, (1998), Energetics and structures of fullerene crop circles, Chem. Phys. Lett. 282, 187.
41. Harris, J, (1985), Simplified method for calculating the energy of weakly interacting fragments, Phys. Rev. B 31, 1770.
42. Harrison, J.A., Stuart, S.J., Robertson, D.H., and White, C.T, (1997), Properties of capped nanotubes when used as SPM tips, J. Phys. Chem. B. 101 9682.
43. Harrison, J.A., White, C.T., Colton, R.J., and Brenner, D.W, (1992), Nanoscale investigation of indentation, adhesion, and fracture of diamond (111) surfaces, Surf. Sci. 271 57.
44. Haslam, A.J., Phillpot, S.R., Wolf, D., Moldovan, D., and Gleiter, H, (2001), Mechanisms of grain growth in nanocrystalline fcc metals by molecular-dynamics simulation, Mater. Sci. Eng. A318, 293.
45. Hirschfelder, J., Eyring, H., and Topley, B, (1936), Reactions involving hydrogen molecules and atoms, J. Chem. Phys 4, 170.
46. Hohenberg P. and Kohn, W, (1964), Inhomogeneous electron gas, Phys. Rev. 136, B864.
47. Horn, R.G. and Israelachvili, J.N, (1981), Direct measurement of structural forces between two surfaces in a nonpolar liquid, J. Chem. Phys. 75, 1400-1411.
48. Israelachvili, J.N., McGuiggan, P.M., and Homola, A.M, (1988), Dynamic properties of molecularly thin liquid films, Science 240, 189-191.
49. Ito, Y., Park, Y.S., and Imanishi, Y, (2000), Nanometer-sized channel gating by a self-assembled polypeptide brush, Langmuir 16, 5376.
50. Jacobsen, K.W, (1988), Bonding in metallic systems: an effective medium approach, Comments Cond. Matter Phys. 14, 129.
51. Jacobsen, K.W., Norskov, J.K., and Puska, M.J, (1987), Interatomic interactions in the effective-medium theory, Phys. Rev. B 35, 7423.
52. Kailer, A., Nickel, K.G., and Gogotsi, Y.G, (1999), Raman microspectroscopy of nanocrystalline and amorphous phases in hardness indentations, J. Raman Spectrosc. 30, 939.
53. Kallman, J.S., Hoover, W.G., Hoover, C.G., De Groot, A.J., Lee, S.M., and Wooten, F, (1993), Molecular dynamics of silicon indentation, Phys. Rev. B 47, 7705.
54. Karatasos, K., Adolf, D.B., and Davies, G.R, (2001), Statics and dynamics of model dendrimers as studied by molecular dynamics simulations, J. Chem. Phys. 115, 5310.
55. Keblinski, P., Phillpot, S.R., Wolf, D., and Gleiter, H, (1999), On the nature of grain boundaries in nanocrystalline diamond, Nanostruct. Mater. 12, 339.
56. Keblinski, P., Phillpot, S.R., Wolf, D., and Gleiter, H, (1997), On the thermodynamic stability of amorphous intergranular films in covalent materials, J. Am. Ceramic Soc. 80, 717.
57. Kohn, W. and Sham, L.J, (1965), Self-consistent equations including exchange and correlation effects, Phys. Rev. A 140, 1133.
58. Kwon, I., Biswas, R., Wang, C.Z., Ho, K.M., and Soukoulis, C.M, (1994), Transferable tight-binding model for silicon, Phys. Rev. B 49, 7242.
59. Landman, U., Luedtke, W.D., and Ribarsky, M.W, (1989a), Structural and dynamical consequences of interactions in interfacial systems, J. Vac. Sci. Technol. A 7, 2829-2839.
60. Landman, U., Luedtke, W.D., and Ribarsky, M.W, (1989b), Dynamics of tip-substrate interactions in atomic force microscopy, Surf. Sci. Lett. 210, L117.
61. Landman, U., Luedtke, W.D., Burnham, N.A., and Colton, R.J, (1990), Atomistic mechanisms and dynamics of adhesion, nanoindentation, and fracture, Science 248, 454.
62. Landman, U. and Luedtke, W.D, (1991), Nanomechanics and dynamics of tip-substrate interactions, J. Vac. Sci. Technol. B 9, 414-423.
63. Landman, U., Luedtke, W.D., and Ringer, E.M, (1992), Atomistic mechanisms of adhesive contact formation and interfacial processes, Wear 153, 3.
64. Landman, U., Luedtke, W.D., Ouyang, J., and Xia, T.K, (1993), Nanotribology and the stability of nanostructures, Jpn. J. App. Phys. 32, 1444.
65. Menon, M. and Subbaswamy, K.R, (1993), Nonorthogonal tight-binding molecular-dynamics study of silicon clusters, Phys. Rev. B 47, 12754.
66. Meunier, V, Nardelli M.B., Roland, C., and Bernholc, J, (2001), Structural and electronic properties of carbon nanotube tapers, Phys. Rev. B 64, 195419.
67. Moldovan, D., Wolf, D., and Phillpot, S.R, (2001), Theory of diffusion-accommodated grain rotation in columnar polycrystalline microstructures, Acta Mat. 49, 3521.
68. Moldovan, D., Wolf, D., Phillpot, S.R., and Haslam, A.J, (2002), Role of grain rotation in grain growth by mesoscale simulation, Acta Mat. in press.
69. Nakano, A., Bachlechner, M.E., Kalia, R.K., Lidorikis, E., Vashishta, P., Voyiadjis, G.Z., Campbell, T.J., Ogata, S., and Shimojo, F, (2001), Multiscale simulation of nanosystems, Computing Sci. Eng., 3, 56.
70. Ni, B., Andrews R., Jacques D., Qian D., Wijesundara M.B.J., Choi Y.S., Hanley L., and Sinnott, S.B, (2001), A combined computational and experimental study of ion-beam modification of carbon nanotube bundles, J. Phys. Chem. B 105, 12719.
71. Nosé, S, (1984a), A unified formulation of the constant-temperature molecular dynamics method, J. Chem. Phys. 81, 511-519.
72. Nosé, S, (1984b), A molecular dynamics method for simulations in the canonical ensemble, Mol. Phys. 52, 255-268.
73. Orlikowski, D., Nardelli, M.B., Bernholc, J., and Roland, C. (1999) Ad-dimers on strained carbon nanotubes: A new route for quantum dot formation? Phys. Rev. Lett. 83, 4132.
74. Park, Y.S., Toshihiro, I., and Imanishi, Y, (1998), Photocontrolled gating by polymer brushes grafted on porous glass filter, Macromolecules 31, 2606.
75. Pethica, J.B. and Sutton, A.P, (1988), On the stability of a tip and flat at very small separations, J. Vac. Sci. Technol. A 6, 2490.
76. Pettifor D.G. and Oleinik I.I, (1999), Analytic bond-order potentials beyond Tersoff-Brenner. I. Theory, Phys. Rev. B 59, 8487.
77. Pettifor D.G. and Oleinik I.I, (2000), Bounded analytic bond-order potentials for sigma and pi bonds, Phys. Rev. Lett. 84, 4124.
78. Pharr, G.M., Oliver, W.C., Cook, R.F., Kirchner, P.D., Kroll, M.C., Dinger, T.R., and Clarke, D.R, (1992), Electrical resistance of metallic contacts on silicon and germanium during indentation, J. Mat. Res. 7, 961.
79. Rahman, A, (1964), Correlations in the motion of liquid argon, Phys. Rev. 136A, 405.
80. Rappé, A.K. and Goddard, W.A, (1991), Charge equilibration for molecular dynamics simulations, J. Phys. Chem. 95, 3358.
81. Ribarsky, M.W. and Landman, U, (1992), Structure and dynamics of n-alkanes confined by solid surfaces. I. Stationary crystalline boundaries, J. Chem. Phys. 97, 1937-1949.
82. Robertson, D.H., Brenner, D.W., and White, C.T, (1994), Fullerene/tubule based hollow carbon nanogears, Mat. Res. Soc. Symp. Proc. 349 283.
83. Samaras, M., Derlet, P.M., Van Swygenhoven, H., and Victoria, M, (2002), Computer simulation of displacement cascades in nanocrystalline Ni, Phys. Rev. Lett. 88, 125505.
84. Scherrenberg, R., Coussens, B., van Vliet, P., Edouard, G., Brackman, J., and de Brabander, E, (1998), The molecular characteristics of poly(propyleneimine) dendrimers as studied with small-angle neutron scattering, viscosimetry, and molecular dynamics, Macromolecules 31, 456.
85. Schiøtz, J., Di Tolla, F.D., and Jacobsen, K.W, (1998), Softening of nanocrystalline metals at very small grain sizes, Nature 391, 561.
86. Schoen, M., Rhykerd, C.L., Diestler, D.J., and Cushman, J.H, (1989), Shear forces in molecularly thin films, Science 245, 1223.
87. Schoen, M., Rhykerd, C.L., Diestler, D.J., and Cushman, J.H, (1987), Fluids in micropores. I. Structure of a simple classical fluid in a slit-pore, J. Chem. Phys. 87, 5464-5476.
88. Selinger, R.L.B., Farkas, D., Abraham, F., Beltz, G.E., Bernstein, N., Broughton, J.Q., Cannon, R.M., Corbett, J.M., Falk, M.L., Gumbsch, P., Hess, D., Langer, J.S., and Lipkin, D.M, (2000), Atomistic theory and simulation of fracture, Mater. Res. Soc. Bull. 25, 11.
89. Shenderova O., Mewkill J., and Brenner D.W, (2000), Nanoindentation as a probe of nanoscale residual stresses: atomistic simulation results, Molecular Simulation 25, 81.
90. Shenderova, O.A., Lawson, B.L., Areshkin, D., and Brenner, D.W, (2001), Predicted structure and electronic properties of individual carbon nanocones and nanostructures assembled from nanocones, Nanotechnology 12, 291.
91. Siefert, G., Kohler, T., and Frauenheim, T, (2000), Molecular wires, solenoids, and capacitors and sidewall functionalization of carbon nanotubes, App. Phys. Lett. 77, 1313.
92. Sinnott, S.B., Colton, R.J., White, C.T., and Brenner, D.W, (1994), Surface patterning by atomically controlled chemical forces -molecular dynamics simulations, Surf. Sci. 316, L1055.
93. Slater, J.C. and Koster, G.F, (1954), Simplified LCAO method for the periodic potential problem, Phys. Rev. 94, 1498.
94. Smith, G.S., Tadmor, E.B., and Kaxiras, E, (2000), Multiscale simulation of loading and electrical resistance in silicon nanoindentation, Phys. Rev. Lett. 84, 1260.
95. Smith, J.R., Bozzolo, G., Banerjea, A., and Ferrante, J, (1989), Avalanche in adhesion, Phys. Rev. Lett. 63, 1269-1272.
96. Sokol, P.E., Ma, W.J., Herwig, K.W., Snow, W.M., Wang, Y., Koplik, J., and Banavar, J.R, (1992), Freezing in confined geometries, Appl. Phys. Lett. 61, 777-779.
97. Srivastava, D, (1997), A phenomenological model of the rotation dynamics of carbon nanotube gears with laser electric fields, Nanotechnology 8, 186.
98. Srivastava D., Brenner, D.W., Schall, J.D., Ausman, K.D., Yu, M.F., and Ruoff, R.S, (1999), Predictions of enhanced chemical reactivity at regions of local conformational strain on carbon nanotubes: kinky chemistry, J. Phys. Chem. B 103, 4330.
99. Stillinger, F. and Weber, T.A. (1985) Computer simulation of local order in condensed phases of silicon Phys. Rev. B 31, 5262.
100. Streitz, F.H. and Mintmire, J.W, (1994), Electrostatic potentials for metal-oxide surfaces and interfaces, Phys. Rev. B 50, 11996-12003.
101. Stuart, S.J., Tutein, A.B., and Harrison, J.A, (2000), A reactive potential for hydrocarbons with intermolecular interactions, J. Chem. Phys. 112, 6472.
102. Sutton, A.P. and Chen, J, (1990), Long-range Finnis-Sinclair potentials, Philos. Mag. Lett. 61, 139.
103. Sutton, A.P. (1993) Electronic Structure of Materials, Clarendon Press, Oxford.
104. Sutton, A.P., Goodwin P.D., and Horsfield, A.P, (1996), Tight-binding theory and computational materials synthesis, Mat. Res. Soc. Bull. 21, 42.
105. Tomagnini, O., Ercolessi, F., and Tosatti, E, (1993), Microscopic interaction between a gold tip and a Pb(110) surface, Surf. Sci. 287/288, 1041-1045.
106. Tupper, K.J. and Brenner, D.W, (1994a), Compression-induced structural transition in a self-assembled monolayer, Langmuir 10, 2335-2338.
107. Tupper, K.J., Colton, R.J., and Brenner, D.W. (1994b), Simulations of self-assembled monolayers under compression: effect of surface asperities, Langmuir 10, 2041-2043.
108. Tutein, A.B., Stuart, S.J., and Harrison, J.A, (1999), Indentation analysis of linear-chain hydrocarbon monolayers anchored to diamond, J. Phys. Chem. B, 103 11357.
109. Thompson, P.A. and Robbins, M.O, (1990a), Origin of stick-slip motion in boundary lubrication, Science 250, 792-794.
110. Thompson, P.A. and Robbins, M.O, (1990b), Shear flow near solids: epitaxial order and flow boundary conditions, Phys. Rev. A 41, 6830-6837.
111. Thompson, P.A., Grest, G.S., and Robbins, M.O, (1992), Phase transitions and universal dynamics in confined films, Phys. Rev. Lett. 68, 3448-3451.
112. Tersoff, J, (1986), New empirical model for the structural properties of silicon, Phys. Rev. Lett. 56, 632.
113. Tersoff, J, (1989), Modeling solid-state chemistry: interatomic potentials for multicomponent systems, Phys. Rev. B 39, 5566.
114. Tuzun, R., Noid, D.W., and Sumpter, B.G, (1995a), Dynamics of a laser-driven molecular motor, Nanotechnology 6, 52.
115. Tuzun, R., Noid, D.W., and Sumpter, B.G, (1995b), The dynamics of molecular bearings, Nanotechnology 6, 64.
116. Van Alsten, J. and Granick, S, (1988), Molecular tribometry of ultrathin liquid films, Phys. Rev. Lett. 61, 2570.
117. Van Swygenhoven H. and Derlet, P.M, (2001), Grain-boundary sliding in nanocrystalline fcc metals, Phys. Rev. B 64, 224105.
118. Van Swygenhoven, H., Spaczer, M., Caro, A., and Farkas, D, (1999), Competing plastic deformation mechanisms in nanophase metals, Phys. Rev. B 60, 22.
119. Vashishta, P., Bachlechner, M., Nakano, A, Campbell, T.J., Kalia, R.K., Kodiyalam, J., Ogata, S., Shimojo, F., and Walsh, P, (2001), Multimillion atom simulation of materials on parallel computers -nanopixel, interfacial fracture, nanoindentation and oxidation, Appl. Surf. Sci. 182, 258.
120. Walsh, P., Kalia, R.K., Nakano, A., Vashishta, P., and Saini, S, (2000), Amorphization and anisotropic fracture dynamics during nanoindentation of silicon nitride: a multimillion atom molecular dynamics study, Appl. Phys. Lett. 77, 4332.
121. Wang, Y., Hill, K., and Harris, J.G, (1993a), Thin films of n-octane confined between parallel solid surfaces. Structure and adhesive forces vs. film thickness from molecular dynamics simulations, J. Phys. Chem. 97, 9013.
122. Wang, Y., Hill, K., and Harris, J.G, (1993b), Comparison of branched and linear octanes in the surface force apparatus. A molecular dynamics study, Langmuir 9, 1983.
123. Xu, C.H., Wang, C.Z., Chan, C.T., and Ho, K.M, (1992), A transferable tight-binding potential for carbon, J. Phys. Condens. Matt. 4, 6047.
124. Yamakov, V., Wolf, D., Salazar, M., Phillpot, S.R., and Gleiter, H, (2001), Length-scale effects in the nucleation of extended dislocations in nanocrystalline Al by molecular dynamics simulation, Acta Mater. 49 (2001) 2713-2722.
125. Zacharopoulos, N. and Economou, I.G, (2002), Morphology and organization of poly(propylene imine) dendrimers in the melt from molecular dynamics simulation, Macromolecules 35, 1814.
126. Zimmerman, J.A., Kelchner, C.L., Klein, P.A., Hamilton, J.C., and Foiles, S.M, (2001), Surface step effects on nanoindentation, Phys. Rev. Lett. 87, 165507.