First-principles and classical molecular dynamics simulation of shocked polymers

Mattsson, Thomas R.; Lane, J. Matthew D.; Cochrane, Kyle; Desjarlais, M. P.; Thompson, Aidan P.; Pierce, Flint; Grest, Gary S.

doi:10.1103/physrevb.81.054103

Cited by 273 publications

(166 citation statements)

References 45 publications

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“…20 Ionic bonding was introduced by infiltrating the hybrid microfibers in a 10 wt% CaCl 2 water solution. During the infiltration process, the fibers were rewetted and swelled.…”

Section: Resultsmentioning

confidence: 99%

“…The full atomistic simulations used the ReaxFF potential 20 as implemented in the Large-scale Atomic/Molecular Massively Parallel Simulator 21 simulation package, developed for carbon-carbon interactions and hydrocarbon oxidation. A first-principles-based ReaxFF force field was developed and was able to account for various non-bonded interactions, including an explicit expression for hydrogen bonds.…”

Section: Simulation Methodologymentioning

confidence: 99%

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Hybridizing wood cellulose and graphene oxide toward high-performance fibers

Zhu

et al. 2015

NPG Asia Mater

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High-performance microfibers such as carbon fibers are widely used in aircraft and wind turbine blades. Well-aligned, strong microfibers prepared by hybridizing two-dimensional (2D) graphene oxide (GO) nanosheets and one-dimensional (1D) nanofibrillated cellulose (NFC) fibers are designed here for the first time and have the potential to supersede carbon fibers due to their low cost. These well-aligned hybrid microfibers are much stronger than microfibers composed of 1D NFC or 2D GO alone. Both the experimental results and molecular dynamics simulations reveal the synergistic effect between GO and NFC: the bonding between neighboring GO nanosheets is enhanced by NFC because the introduction of NFC provides the extra bonding options available between the nanosheets. In addition, 1D NFC fibers can act as 'lines' to 'weave and wrap' 2D nanosheets together. A 2D GO nanosheet can also bridge several 1D NFC fibers together, providing extra bonding sites between 1D NFC fibers over a long distance. The design rule investigated in this study can be universally applied to other structure designs where a synergistic effect is preferred. NPG Asia Materials (2015) 7, e150; doi:10.1038/am.2014.111; published online 9 January 2015 INTRODUCTIONStrong synthetic fibers such as carbon fibers have an important role in a range of applications from aircraft to wind turbine blades. However, these fibers are expensive and demonstrate limited performance. Nanofibrillated cellulose (NFC), derived mainly from wood, is an inexhaustible one-dimensional (1D) material with a diameter in nanoscale and a length in microscale. 1 This material has been explored as a possible building block for high-strength composites due to its impressive mechanical properties with an elastic modulus of~140 GPa. 2 Moreover, NFC possesses a high specific area and strong interacting surface hydroxyls, and can therefore act as an excellent reinforcement/binder. 3,4 In addition, chemically exfoliated twodimensional (2D) graphene oxide (GO) nanosheets exhibit excellent mechanical properties, a high aspect ratio and good processibility, making the nanosheets another attractive building block to produce strong microfibers. 5 Numerous hydroxyl, epoxide functional groups and carboxyl groups are present on the GO nanosheet basal planes and edges, providing strong bonding sites and allowing the GO nanosheets to be well-dispersed in water. 6 Transforming 2D GO nanosheets into strong and highly ordered microfibers is a promising feat. [7][8][9][10][11][12] Efforts have been made to improve the mechanical properties of GO-based microfibers by chemical cross-linking and polymer coatings as well as through giant GO nanosheets. [13][14][15][16] GO microfibers exhibiting a tensile strength of 442 MPa and an elastic modulus of 47 GPa have been

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“…20 Ionic bonding was introduced by infiltrating the hybrid microfibers in a 10 wt% CaCl 2 water solution. During the infiltration process, the fibers were rewetted and swelled.…”

Section: Resultsmentioning

confidence: 99%

Section: Simulation Methodologymentioning

confidence: 99%

Hybridizing wood cellulose and graphene oxide toward high-performance fibers

Zhu

et al. 2015

NPG Asia Mater

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“…A variety of methods including quantum mechanics (QM), conventional force fields, and reactive force fields are able to reproduce a common equation of state gauge: the experimental Rankine-Hugoniot curve. 1,4 Born-Oppenheimer quantum molecular-dynamics (BOQMD) methods and conventional force fields presume adiabaticity in their approach to simulating the high-energy states of PE. This assumption limits the scope of these techniques to temperatures well below the Fermi temperature, near the electronic ground state of PE.…”

Section: Introductionmentioning

confidence: 99%

Electron dynamics of shocked polyethylene crystal

et al. 2012

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Electron force field (eFF) wave-packet molecular-dynamics simulations of the single shock Hugoniot are reported for a crystalline polyethylene (PE) model. The eFF results are in good agreement with previous density-functional theories and experimental data, which are available up to 80 GPa. We predict shock Hugoniots for PE up to 350 GPa. In addition, we analyze the structural transformations that occur due to heating. Our analysis includes ionization fraction, molecular decomposition, and electrical conductivity during isotropic compression. We find that above a compression of 2.4 g/cm 3 , the PE structure transforms into an atomic fluid, leading to a sharp increase in electron ionization and a significant increase in system conductivity. eFF accurately reproduces shock pressures and temperatures for PE along the single shock Hugoniot.

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“…These DFT-based MD simulations are also crucial as benchmarks for classical interatomic potentials. 6 DFT has two practical limitations. One is the need to approximate the exchange-correlation functional because the form of the divine functional is unknown.…”

Section: Density Functional Theorymentioning

confidence: 99%

High-performance computing for materials design to advance energy science

Lusk

Mattsson

2011

MRS Bull.

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The development of new materials typically requires an iterative sequence of synthesis and characterization, but high-performance computing (HPC) adds another dimension to the process: materials can be synthesized and/or characterized virtually as well, and it is often an overlapping quilt of data from these four aspects of design that is used to develop a new material. This is made possible, in large measure, by the algorithms and hardware collectively referred to as HPC. Prominent within this developing approach to materials design is the increasingly important role that quantum mechanical analysis techniques have come to play. These techniques are reviewed with an emphasis on their application to materials design. This issue of MRS Bulletin highlights specifi c examples of how such HPC tools are used to advance energy science research in the areas of nuclear fi ssion, electrochemical batteries, photovoltaic energy conversion, hydrocarbon catalysis, hydrogen storage, clathrate hydrates, and nuclear fusion.

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First-principles and classical molecular dynamics simulation of shocked polymers

Cited by 273 publications

References 45 publications

Hybridizing wood cellulose and graphene oxide toward high-performance fibers

Hybridizing wood cellulose and graphene oxide toward high-performance fibers

Electron dynamics of shocked polyethylene crystal

High-performance computing for materials design to advance energy science

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