Molecular simulation of molecular auxetic building-blocks – Final Report

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Authors
  1. Soldera, A.
  2. Porzio, F.
Corporate Authors
Defence Research and Development Canada, Atlantic Research Centre, Halifax NS (CAN)
Abstract
Macroscopic auxetic materials are materials that display a negative Poisson's ratio. Nevertheless, their actual use is hindered by the fact that their specific morphology makes them materials with low density. To circumvent this drawback, it has been proposed to develop molecular auxetic units. No evidence of the very existence of such molecular unit has been raised so far. Simulations of auxetic molecules can be found in the literature, but as shown in this report, we have some concerns about their achievability. The main question that must be addressed is the actual feasibility in synthesizing such auxetic molecular compounds. Some elements to answer this question will be brought forward in this report. Phase 1 of this work consisted of developing a multiscale simulation approach that would enable linking molecular structure to mechanical properties. This represents an essential step towards the synthesis of auxetic molecules. The resulting methodology should then be used in the subsequent Phase to design chemical structures that are candidates for the synthesis.
Keywords
molecular simulation;negative Poisson's ratio;novel materials;personnel protection
Report Number
DRDC-RDDC-2015-C222 — Contract Report
Date of publication
03 Mar 2015
Number of Pages
16
DSTKIM No
CA041323
CANDIS No
802419
Format(s):
Electronic Document(PDF)

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