IUTAM Symposium on Modelling Nanomaterials and Nanosystems: by R. Pyrz, Jens C. Rauhe

By R. Pyrz, Jens C. Rauhe

Contemporary curiosity in nanotechnology is tough the group to examine, advance and layout nanometer to micrometer-sized units for purposes in new generations of desktop, electronics, photonics and drug supply structures. To effectively layout and fabricate novel nanomaterials and nanosystems, we needs to unavoidably bridge the space in our figuring out of mechanical houses and approaches at size scales starting from a hundred nanometers (where atomistic simulations are at present attainable) to a micron (where continuum mechanics is experimentally validated). For this goal the problems and complexity originate within the big alterations in philosophy and viewpoints among traditional continuum mechanics and quantum theories. The problem lies in the best way to determine the connection among a continuum mechanical approach and its atomistic counterpart so that it will outline continuum variables which are calculable inside of an atomic method.

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Additional info for IUTAM Symposium on Modelling Nanomaterials and Nanosystems: Proceedings of the IUTAM Symposium held in Aalborg, Denmark, 19-22 May, 2008 (IUTAM Bookseries)

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Because of the computational difficulty of establishing every possible microstate for a molecular RVE of a polymer system, the modeling procedure described herein is restricted to the finite number of microstate RVEs obtained as described above. A micromechanics technique was used to determine the equivalent bulk-level response of the two polymer systems based on the mechanical response of the microstates.

Part I. Use of a strain amplification factor to describe the elastic behavior of filler-reinforced vulcanized rubber. J. Appl. Polymer Sci. 9:2993–3009. A. Gill Abstract A method for controlling the thermal boundary conditions of nonequilibrium molecular dynamics simulations by concurrent coupling with a continuum far field region is presented. The method is simple to implement into a conventional molecular dynamics code and independent of the atomistic model employed. It regulates the temperature in a thermostatted boundary region by feedback control to achieve the desired temperature at the edge of an inner region where the true atomistic dynamics are retained.

Again there are some small disparities between the pure FD and the coupled MD-FD model, but overall they are reasonably similar. In summary, a method for controlling the thermal boundary conditions of nonequilibrium molecular dynamics (NEMD) simulations has been presented in Section 1. The method is simple to implement into a conventional molecular dynamics code and independent of the atomistic model employed. The body is thermostatted at the boundaries to control the temperature at the edges of the true dynamics region (TDR).

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