Evidence for size-dependent mechanical properties from simulations of nanoscopic polymeric structures
Year: 2002
Type: article
Abstract: 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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1476315
Authors: Thomas R. Böhme, Juan J. de Pablo
Institution: University of Wisconsin–Madison
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2088703375