RT Journal Article ID 616f9c95352b48ee A1 Schmidt, Marcus G. A1 Ismail, Ahmed E. A1 Sauer, Roger A. T1 A CONTINUUM MECHANICAL SURROGATE MODEL FOR ATOMIC BEAM STRUCTURES JF International Journal for Multiscale Computational Engineering JO JMC YR 2015 FD 2015-09-22 VO 13 IS 5 SP 413 OP 442 K1 geometrically exact beams K1 molecular dynamics K1 multiscale K1 constitutive models K1 contact mechanics AB Starting from a fully atomistic system, we outline a general approach to obtain an approximate continuum surrogate model incorporating specific kinematic state variables. The continuum mechanical system is furnished with a hyperelastic material model. We then adapt the procedure to slender structures with beam-like character, such as silicon nanowires or carbon nanotubes. The surrogate model can be described as a geometrically exact beam, which can be treated numerically using finite elements. Based on molecular dynamics simulations, we show how to obtain for a given atomistic beam system both a set of suitable deformed states as well as generalized stress and strain measures. Finally, we benchmark the obtained continuum model by assessing its accuracy for a beam coming into contact with an infinite Lennard-Jones wall. PB Begell House LK https://www.dl.begellhouse.com/journals/61fd1b191cf7e96f,19f3d5255947b92c,616f9c95352b48ee.html