%0 Journal Article %A Schmidt, Marcus G. %A Ismail, Ahmed E. %A Sauer, Roger A. %D 2015 %I Begell House %K geometrically exact beams, molecular dynamics, multiscale, constitutive models, contact mechanics %N 5 %P 413-442 %R 10.1615/IntJMultCompEng.2015013568 %T A CONTINUUM MECHANICAL SURROGATE MODEL FOR ATOMIC BEAM STRUCTURES %U https://www.dl.begellhouse.com/journals/61fd1b191cf7e96f,19f3d5255947b92c,616f9c95352b48ee.html %V 13 %X 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. %8 2015-09-22