3D simulation of cracks and fractures in a molecular solid under stress and compression

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Using molecular mechanics, we study the evolution and propagation of cracks and fractures in a three-dimensional molecular sheet of ice under stress and compression. We use an approximate 6-12 Lennard-Jones potential for a pair of ice molecules to derive dynamical equations for the ice molecules in the solid. The resulting systems of nonlinear ordinary differential equations are then used to simulate the evolution and propagation of cracks and fractures in the solid. In the computer examples, we compare dynamical responses when the solid sheet of ice has a slot or does not have a slot. The mechanisms for development of both cracks and fractures are presented and discussed. In addition, the buckling effect is seen clearly in the results.

Original languageEnglish
Pages (from-to)638-650
Number of pages13
JournalComputers and Mathematics with Applications
Issue number5
Publication statusPublished - 1 Sep 2007



  • Cracks
  • Fractures
  • Molecular mechanics simulation
  • Molecular model

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