Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
   
 
 
 
Previous Article
Chain conformations and correlations in thin polymer films: A Monte Carlo study
Using Monte Carlo simulations of a coarse grained lattice model, we study conformations and concentration fluctuations of polymers confined into thin films. We vary the chain length from N = 32 to 512...
Next Article
Channel-facilitated membrane transport: Transit probability and interaction with the channel
Transport of metabolites between cells and between subcellular compartments is facilitated by special protein channels that form aqueous pores traversing biological membranes. Accumulating evidence de...

Evidence for size-dependent mechanical properties from simulations of nanoscopic polymeric structures

J. Chem. Phys. 116, 9939 (2002); doi:10.1063/1.1476315

Issue Date: 8 June 2002

You are not logged in to this journal. Log in

Thomas R. Böhme and Juan J. de Pablo
Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706
Discontinuous molecular dynamics simulations of a model polymer have been conducted to investigate the glass transition of ultrathin films and the mechanical properties of nanoscopic structures. Continuum mechanics models have been applied to interpret simulation data and extract apparent Young's Moduli. Consistent with experiments, the results of simulations indicate that the glass transition temperature of thin films can be higher or lower than that of the bulk, depending on the nature of polymer–substrate interactions. Simulations also indicate that the mechanical properties of nanoscopic structures can be considerably different from those of the bulk. An analysis of molecular strain distributions in nanostructures undergoing a deformation indicate that significant stress relaxation occurs at air–polymer interfaces. A comparison of these distributions to the results of continuum, finite-element calculations reveal pronounced differences between the continuum and molecular approaches. ©2002 American Institute of Physics.
History: Received 7 November 2001; accepted 13 March 2002
Permalink: http://link.aip.org/link/?JCPSA6/116/9939/1
BUY THIS ARTICLE   (US$28)
Download HTML Download Sectioned HTML Download PDF (581 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 62.20.-x
    Mechanical and acoustical properties of condensed matter Mechanical properties of solids
  • 61.43.Bn
    Structure of solids and liquids; crystallography Disordered solids Structural modeling: serial-addition models, computer simulation
  • YEAR: 2002

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (35)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. The International Technology Roadmap for Semiconductors, http://public.itrs.net.
  2. H. B. Cao, P. F. Nealy, and W.-D. Domke, J. Vac. Sci. Technol. B 18, 3303 (2000).
  3. T. Tanaka, M. Morigami, and N. Atoda, Jpn. J. Appl. Phys., Part 1 32, 6059 (1993).
  4. A. Kaul, A. Gangwal, and S. S. Wadhwa, Curr. Sci. 76, 1561 (1999).
  5. A. Kawai, J. Vac. Sci. Technol. B 17, 1090 (1999).
  6. U. Laudahn, S. Fähler, H. Krebs, A. Pundt, U. v. H. M. Bicker, and U. Geyer, Appl. Phys. Lett. 74, 647 (1999).
  7. J. L. Keddie, R. A. Jones, and R. A. Cory, Europhys. Lett. 27, 59 (1994).
  8. J. L. Keddie, R. A. Jones, and R. A. Cory, Faraday Discuss. 98, 219 (1994).
  9. W. E. Wallace, J. H. Van Zanten, and W. L. Wu, Phys. Rev. E 52, R3329 (1995).
  10. D. Fryer, P. Nealey, and J. J. de Pablo, Macromolecules 33, 6439 (2000).
  11. J. A. Forrest, K. Dalnoki-Veress, and J. R. Dutcher, Phys. Rev. E 56, 5705 (1997).
  12. J. A. Torres, P. F. Nealy, and J. J. de Pablo, Phys. Rev. Lett. 85, 3221 (2000).
  13. P. Doruker and W. L. Mattice, Macromolecules 40, 4685 (1999).
  14. T. S. Jain and J. J. de Pablo, Macromolecules 35, 2167 (2002).
  15. N. Kenkare, S. W. Smith, C. K. Hall, and S. A. Khan, Macromolecules 31, 5861 (1998).
  16. A. V. Smith and C. Hall, J. Chem. Phys. 113, 9331 (2000).
  17. B. J. Alder and T. E. Wainwright, J. Chem. Phys. 31, 459 (1959).
  18. D. C. Rapaport, J. Phys. A 11, L213 (1978).
  19. S. W. Smith, C. K. Hall, and B. D. Freeman, J. Comput. Phys. 134, 16 (1997).
  20. J. J. de Pablo and F. Escobedo, J. Chem. Phys. 105, 4391 (1996).
  21. V. Panc, Theories of Elastic Plates (Noordhoff International Publishing, Leyden, 1975).
  22. R. Hibbeler, Mechanics of Materials (MacMillan, New York, 1991).
  23. L. Gibson, M. Ashby, G. Schajer, and C. Robertson, Proc. R. Soc. London, Ser. A A382, 25 (1982).
  24. C. He, P. Lui, and A. Griffin, Macromolecules 31, 3145 (1998).
  25. P. Welch, IEEE Trans. Audio Electroacoust. AU-15, 70 (1967).
  26. A. W. Leissa, Vibration of Plates, NASA Technical Report, Vol. SP-160, 1969.
  27. K. Van Workum and J. J. de Pablo (unpublished).
  28. K. Van Workum, R. Faller, and J. J. de Pablo (unpublished).
  29. M. Allen and D. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
  30. D. Fryer, R. Peters, E. Kim, J. Tomaszewski, J. J. de Pablo, P. Nealey, C. White, and W. Wu, Macromolecules 34, 5627 (2001).
  31. P. H. Mott, A. S. Argon, and U. W. Suter, J. Comput. Phys. 101, 140 (1992).
  32. M. Parinello and A. Rahman, J. Chem. Phys. 76, 2662 (1982).
  33. H. H. Kausch, Polymer Fracture, 2nd ed. (Springer-Verlag, New York, 1987).
  34. Ansys, Inc., http://www.ansys.com
  35. E. M. Arruda, M. Boyce, and R. Jayachandran, Mech. Mater. 19, 193 (1995).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics