Extended ensemble molecular dynamics method for constant strain rate uniaxial deformation of

Liu Yang; Srolovitz, David J.; Yee, Albert F.
September 1997
Journal of Chemical Physics;9/15/1997, Vol. 107 Issue 11, p4396
Academic Journal
Describes a novel molecular dynamics method to simulate the unitaxial deformation of an amorphous polymer. Basis of the method on a rigorously defined statistical mechanics ensemble appropriate for describing an isothermal displacement controlled uniaxial stress mechanical test; Set of motion equations derived for the atomic coordinates.


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