Energy-based yield criterion for PMMA from large-scale molecular dynamics simulations

Jaramillo, Eugenio; Wilson, Nathaniel; Christensen, Stephen; Gosse, Jonathan H.; Strachan, Alejandro

doi:10.1103/physrevb.85.024114

Cited by 40 publications

(51 citation statements)

References 29 publications

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“…Despite these limitations, molecular simulations are playing an important role in the development of a fundamental understanding of physical and mechanical behavior of polymers and they have been shown to capture nontrivial trends such as the dependence of yield and post‐yield on temperature, thermal history, deformation rate and loading path, see, for example, Refs. and . In addition, physics‐based constitutive models can be used to map MD results to the scales of interest in applications; in many cases, this requires extrapolating MD results to the time and spatial scales of interest in the application and is a topic of ongoing research.…”

Section: Predictions Of Materials Propertiesmentioning

confidence: 99%

Molecular scale simulations on thermoset polymers: A review

Strachan

2014

J Polym Sci B Polym Phys

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207

180

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This article reviews the field of molecular simulations of thermoset polymers. This class of polymers is of interest in applications ranging from structural components for aerospace to electronics packaging and predictive simulations of their response is playing an increasing role in understanding the molecular origin of their properties and complementing experiments in the search for tailored materials for specific applications. It focuses on modeling and simulation of the process of curing to predict the molecular structure of these polymers and their thermomechanical response by all-atom molecular dynamics simulations. Results from Monte Carlo and coarse-grained simulations are briefly summarized.

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Section: Predictions Of Materials Propertiesmentioning

confidence: 99%

Molecular scale simulations on thermoset polymers: A review

Strachan

2014

J Polym Sci B Polym Phys

Self Cite

207

180

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“…Recent MD studies have shown that the Dreiding force field can be successfully used for the predictions of the elastic properties of CNT composites, yield criterion for PMMA and the crystallization of polymer chains on the CNT walls, respectively [32,46,47]. Furthermore, the Dreiding force field parameters can be extended to include atomic bonds with a user specified stiffness and length.…”

Section: Force Fields and Potential Energymentioning

confidence: 97%

“…Computational MD methods offer the capability of systematically studying the influence of geometry, defects, and material parameters on the mechanical stability of nanostructures. In addition, it helps in predicting and understanding the mechanical behavior of materials on an atomistic level in experiments and applications better [32].…”

Section: Introductionmentioning

confidence: 99%

Mechanics of Graphene and Carbon Nanotubes Under Uniaxial Compression and Tension

Poelma

Zhang

2014

Molecular Modeling and Multiscaling Issues for Electronic Material Applications

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In this chapter, we study the mechanics of nanostructures such as graphene sheets and carbon nanotubes under unidirectional compression and tension. The nanostructures are influenced by temperature effects and vacancy defects and their mechanical behavior is predicted using molecular dynamics (MD). The numerical MD models are validated by comparison with analytical models derived from continuum theory. A straight forward modeling approach is discussed to prescribe boundary conditions on the atoms and to extract reaction forces. This approach allows us to investigate various different loading cases as well as the effects of temperature and defects on the mechanical stability of nanostructures. Two case studies are presented in this chapter. Study (1) discusses the effects of vacancy defect position and temperature on the carbon nanotube (CNT) critical buckling load. The study considers (multiwall) CNTs of various diameters, lengths, and wall thicknesses. Study (2) focuses on the stability of uniaxial compressed graphene sheets with and without defects and hydrogen termination. In addition, the adhesive stability of graphene sheets on different substrates is investigated to study different graphene to substrate transfer routes.

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“…39 The equations of motion are solved using the rRESPA multi-timescale integrator to speed up the simulations 40 with a timestep of 4 fs. Our prior work on thermoset 41,42 and thermoplastic 43 polymers shows that Dreiding provides an accurate description of thermo-mechanical properties of these materials.…”

Section: Methodology a Computational Detailsmentioning

confidence: 99%

Molecular dynamic simulation of tip-polymer interaction in tapping-mode atomic force microscopy

Venturini

Strachan

2013

Journal of Applied Physics

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We present a molecular dynamic study of the interaction between an amorphous silica tip (SiO 2 ) and an amorphous poly-(methyl-methacrylate) substrate under conditions relevant for tapping-mode atomic force microscopy. To capture the actual dynamics of the tip, we use the dynamic contact simulation method [Kim et al., J. Appl. Phys. 112, 094325 (2012)]. We obtain force-displacement relationships both for neat polymer substrates and a sample with a sub-surface nanotube and extract the local stiffness and energy dissipation per cycle. The simulations capture non-trivial aspects of the interaction that originate from the viscoelastic nature of the polymer including an increase in repulsive interaction force during approach with tip velocity and an increase in adhesion during retraction with decreasing tip velocity. Scans of local stiffness and dissipation over the samples reveal intrinsic variability in the amorphous polymer but also the effect of local surface topography on the extracted properties as well as the ability of the method to detect a sub-surface nanotube. This insight and quantitative data should be valuable to interpret the results of atomic force microscopy studies. V C 2013 AIP Publishing LLC. [http://dx

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Energy-based yield criterion for PMMA from large-scale molecular dynamics simulations

Abstract: We use molecular dynamics (MD)

Cited by 40 publications

References 29 publications

Molecular scale simulations on thermoset polymers: A review

Molecular scale simulations on thermoset polymers: A review

Mechanics of Graphene and Carbon Nanotubes Under Uniaxial Compression and Tension

Molecular dynamic simulation of tip-polymer interaction in tapping-mode atomic force microscopy

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