KSME International Journal

, 16:1440 | Cite as

Molecular dynamics simulation of adhesion processes

  • Sung-San Cho
  • Seungho Park


Adhesion of a hemispherical tip to the flat surface in nano-structures is simulated using the molecular dynamics technique. The tip and plates are modeled with the Lennard-Jones molecules. The simulation focuses on the deformation of the tip. Detailed descriptions on the evolution of interaction force, the energy dissipation due to adhesion hysteresis, the formation-growth-breakage of adhesive junction as well as the evolution of molecular distribution during the process are presented. The effects of the tip size, the maximum tip approach, the tip temperature, and the affinity between the tip and the mating plate are also discussed.

Key Words

Molecular Dynamics Simulation Adhesion Nano-Structure 



Distance between upper and lower surfaces




Simulation domain size


Molecular mass


Total number of molecules


Inter-distance between moleculesi andj


Cutoff radius







Greek Symbols


Affinity factor


Energy parameter


Length parameter


Potential function






i th andj th molecules


Period for adhesion process


For tip


For upper plate


Directions in rectangular coordinate


  1. Allen, M. P. and Tildesley, D. L., 1987,Computer Simulation of Liquids, Oxford University Press, New York.MATHGoogle Scholar
  2. Chaudhury, M. K. and Whitesides, G. M., 1991, “Direct Measurement of Interfacial Interactions Between Semispherical Lenses and Flat sheets of Poly(Dimethylsiloxane) and Their Chemical Derivatives,”Langmuir, Vol. 7, pp. 1013–1025.CrossRefGoogle Scholar
  3. Chen, Y. L., Helm, C. and Israelachvili, J. N., 1991, “Molecular Mechanisms Associated with Adhesion and Contact Angle Hysteresis of Monolayer Surfaces,”J. Phys. Chem., Vol. 95, pp. 10736–10747.CrossRefGoogle Scholar
  4. Cho, S. -S. and Park, S. H., 2002, “Finite Element Modeling of Hemispherical Asperity Adhesively-Contacting the Plane Surface of Semi-Infinite Rigid Body,”Journal of KSME A (submitted).Google Scholar
  5. Christopher, D., Smith, R. and Richter, A., 2001, “Nanoindentation of Carbon Materials,”Nuclear Instruments and Methods in Physics Research B, Vol. 180, pp. 117–124.CrossRefGoogle Scholar
  6. Derjaguin, B. V., Muller, V. M. and Toporov, Yu. P., 1975, “Effect of Contact Deformations on the Adhesion of Particles,”Journal of Colloid and Interface Science, Vol. 53, No. 2. pp. 314–326.CrossRefGoogle Scholar
  7. Diaz-Herrera, E., Alejandre, J., Ramirez-Santigo, G. and Forstmann, F., 1999, “Interfacial Tension Behavior of Binary and Ternary Mixtures of Partially Miscible Lennard-Jones Fluids: a Molecular Dynamics Simulation,”J. Chem. Phys., Vol. 110, pp. 8084–8089.CrossRefGoogle Scholar
  8. Haile, J. M., 1992,Molecular Dynamics Simulation, John Wiley & Sons, pp. 260–267.Google Scholar
  9. Johnson, K. L., Kendall, K., and Roberts, A. D., 1971, “Surface Energy and the Contact of Elastic Solids,”Proc. R. Soc. Lond., Vol. 324, pp. 301–313.CrossRefGoogle Scholar
  10. Komanduri, R., Chandrasekaran, N. and Raff, L. M., “MD Simulation of Indentation and Scratching of Single Crystal Aluminum,”Wear, Vol. 240, pp. 113–143.Google Scholar
  11. Landman, U., 1998, “On Nanotribological Interactions: Hard and Soft Interfacial Junctions,”Solid State Communications, Vol. 107, No. 11, pp. 693–708.CrossRefGoogle Scholar
  12. Park, S. H., Lee, J. S., Choi, Y. K. and Kim, H. J., 2002. “Vibration Induced Crystallization of Amorphous Materials : Molecular Dynamics Study.” ICHMTConference, Antalya. Turkey.Google Scholar
  13. Rabinowicz, E., 1965,Friction and Wear of Materials, John Wiley & Sons, New York, pp. 52–108.Google Scholar
  14. Rafii-Tabar, H., 2000, “Modelling the Nano-Scale Phenomena in Condensed Matter Physics Via Computer-Based Numerical Simulations,”Physics Reports, Vol. 325, pp. 239–310.CrossRefGoogle Scholar
  15. Richter, A., Ries, R., Smith, R., Henkel, M. and Wolf, B., 2000, “Nanoindentation of Diamond, Graphite and Fullerne Films,”Diamond and Related Materials. Vol. 9, pp. 170–184.CrossRefGoogle Scholar
  16. Straffelini, G., 2001, “A Simplified Approach to the Adhesive Theory of Friction,”Wear, Vol. 249, pp. 79–85.Google Scholar
  17. Swope, W. C., Anderson, H. C., Berens, P. H. and Wilson, K. R., 1982, “A Computer Simulation Method for the Calculation of Equilibrium Constants for the Formation of Physical Clusters of Molecules: Application to Small Water Clusters,”J. Chem. Phys., Vol. 76, pp. 637–649.CrossRefGoogle Scholar
  18. Weng, J. G., Park, S. H, Lukes, J. R. and Tien, C. L., 2000, “Molecular Dynamics Investigation of Thickness Effect on Liquid Films,”J. Chem. Phys., Vol. 113, pp. 5917–5923.CrossRefGoogle Scholar
  19. Zhang, L. and Tanaka, H., 1997, “Towards a Deeper Understanding of Wear and Friction on the Atomic Scale-A Molecular Dynamics Analysis,”Wear, Vol. 211, pp. 44–53.CrossRefGoogle Scholar
  20. Zhang, L. and Tanaka, H., 1998, “Atomic Scale Deformation in Silicon Monocrystals Induced by Two-Body and Three-Body Contact Sliding,”Tribology International, Vol. 31, No. 8, pp. 425–433.CrossRefGoogle Scholar

Copyright information

© The Korean Society of Mechanical Engineers (KSME) 2002

Authors and Affiliations

  1. 1.Department of Mechanical and System Design EngineeringHongik UniversitySeoulKorea

Personalised recommendations