Mechanical Engineering Commons^™

Extracting Continuum-Like Deformation And Stress From Molecular Dynamics Simulations, Lili Zhang, John Jasa, George Gazonas, Antoine Jerusalem, Mehrdad Negahban

Department of Mechanical and Materials Engineering: Faculty Publications

We present methods that use results from molecular dynamics (MD) simulations to construct continuum parameters, such as deformation gradient and Cauchy stress, from all or any part of an MD system. These parameters are based on the idea of minimizing the difference between MD measures for deformation and traction and their continuum counterparts. The procedures should be applicable to non-equilibrium and inhomogeneous systems, and to any part of a system, such as a polymer chain. The resulting procedures provide methods to obtain first and higher order deformation gradients associated with any subset of the MD system, and associated expressions for …