Publication de 6 numéros par an
ISSN Imprimer: 1543-1649
ISSN En ligne: 1940-4352
Indexed in
A CONTINUUM MECHANICAL SURROGATE MODEL FOR ATOMIC BEAM STRUCTURES
RÉSUMÉ
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.
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Barnes Brian C, Leiter Kenneth W, Becker Richard, Knap Jaroslaw, Brennan John K, LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation, Modelling and Simulation in Materials Science and Engineering, 25, 5, 2017. Crossref
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Ghaffari Reza, Sauer Roger A., A new efficient hyperelastic finite element model for graphene and its application to carbon nanotubes and nanocones, Finite Elements in Analysis and Design, 146, 2018. Crossref
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Barnes Brian C., Brennan John K., Byrd Edward F. C., Izvekov Sergei, Larentzos James P., Rice Betsy M., Toward a Predictive Hierarchical Multiscale Modeling Approach for Energetic Materials, in Computational Approaches for Chemistry Under Extreme Conditions, 28, 2019. Crossref
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Schulz Matthias, Dittmann Johannes, Böl Markus, Modeling the mechanical behavior of semi-flexible polymer chains using a surrogate model based on a finite-element approach to Brownian polymer dynamics, Journal of the Mechanics and Physics of Solids, 130, 2019. Crossref
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Grill Maximilian J., Wall Wolfgang A., Meier Christoph, A computational model for molecular interactions between curved slender fibers undergoing large 3D deformations with a focus on electrostatic, van der Waals, and repulsive steric forces, International Journal for Numerical Methods in Engineering, 121, 10, 2020. Crossref
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Badu Shyam, Prabhakar Sanjay, Melnik Roderick, Singh Sundeep, Atomistic to continuum model for studying mechanical properties of RNA nanotubes, Computer Methods in Biomechanics and Biomedical Engineering, 23, 8, 2020. Crossref
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Pal Anirban, Fast and accurate computation of interactions between linear fiber segments, Engineering Computations, 38, 7, 2021. Crossref