Molecular dynamics simulation of elastic properties of CuPd nanowire

Davoodi, Jamal; Ahmadi, Maryam

doi:10.1016/j.compositesb.2011.04.023

Cited by 39 publications

(30 citation statements)

References 22 publications

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“…The periodic boundary condition was applied to all of the simulations. Andersen thermostat [28] and Berendsen barostat [29] were selected to control the temperature and pressure, respectively. The Verlet velocity time integration method [30] with a time step of 1 fs was adopted to integrate the Newtonian equation of motion.…”

Section: Miscibilitymentioning

confidence: 99%

Miscibility, Glass Transition Temperature and Mechanical Properties of NC/DBP Binary Systems by Molecular Dynamics

Gao

Jin

et al. 2018

Propellants Explo Pyrotec

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Molecular dynamics (MD) simulations were performed to research the miscibility, glass transition temperature (Tg) and mechanical properties of nitrocellulose/dibutyl phthalate (NC/DBP) binary systems. The solubility parameters (δ) of NC and DBP were calculated to predict the miscibility. NC and DBP are miscible as a result of a small Δδ (<2.0 MPa0.5) between the two components. The free volumes (VF) and density (ρ) of NC/DBP system were simulated to study the Tg. It is found that the VF and ρ of NC/DBP changes regularly with the increase of DBP mass fraction and the transition occurs at the turning point. The simulation results demonstrate that DBP makes significant contribution to the reduction of the Tg of NC. Additionally, the mechanical properties of NC/DBP systems including Young's moduli (E), Bulk moduli (K), Shear moduli (G) and Poisson's ratio (v) were calculated. The results reveal that with the increase of DBP mass fraction the ductility of NC/DBP improves while the brittleness decreases. Overall, a new and systematical method is proposed to study the miscibility, Tg and mechanical properties of polymers.

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Section: Miscibilitymentioning

confidence: 99%

Miscibility, Glass Transition Temperature and Mechanical Properties of NC/DBP Binary Systems by Molecular Dynamics

Gao

Jin

et al. 2018

Propellants Explo Pyrotec

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“…In all the simulations, the Andersen barostat for pressure control 23 and Berendsen thermostat 24 for temperature control were utilized. After this stage, the simulation cell was annealed from 300 K to 500 K for four cycles with five heating ramps per circle by using the temperature cycle protocol.…”

Section: Model and Simulation Detailsmentioning

confidence: 99%

Experimental study and molecular dynamics simulation of dynamic properties and interfacial bonding characteristics of graphene/solution-polymerized styrene-butadiene rubber composites

et al. 2016

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Graphene/solution-polymerized styrene-butadiene rubber (SSBR) composites were prepared by using three types of SSBR matrix with different vinyl contents. The dynamic properties, interfacial bonding characteristics, and fractional free volume (FFV) of the composites were studied through a combined experimental and molecular dynamics (MD) simulation approach. We found that as the vinyl content increases in the SSBR matrix, the grapheme/SSBR interfacial interaction increases, the FFV decreases, and the graphene dispersion is improved. The interfacial interaction, which is derived from the introduction of graphene, can increase the activation energy and limit the mobility of the SSBR chains. Additionally, MD simulations of the pullout of the graphene from SSBR matrix were carried out to explore the interfacial bonding characteristics at the molecular level, which show that the interaction energy, pullout energy, and shear stress between graphene and SSBR increase with the increase of the vinyl content. The modeling results were in good agreement with the experimental results. This present study is expected to deepen the understanding of the basic physics for graphene reinforced rubber nanocomposites, especially the interfacial bonding characteristics at the molecular level.The effect of the vinyl content on microstructure, thermodynamics and dynamics properties of graphene/ SSBR composites was investigated. SSBR with the highest vinyl content has the highest interfacial shear stress by pullout simulation.

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“…Pd is an excellent material for tritium storage that retains the helium generated by radioactive decay in recent several decades [16]. And its alloys have some significant advantages such as excellent helium-retention capacity, quick response time and operating ability in the gas senor devices [17] and tritium-storage materials [15]. Therefore, in the paper, Pd is selected as a candidate material to elucidate the physical mechanism of the helium release.…”

Section: Introductionmentioning

confidence: 99%

The release behavior of helium in palladium nanowire: A molecular dynamics study

Yang

Quan

Liu

et al. 2016

Computational Materials Science

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Molecular dynamics simulation of elastic properties of CuPd nanowire

Cited by 39 publications

References 22 publications

Miscibility, Glass Transition Temperature and Mechanical Properties of NC/DBP Binary Systems by Molecular Dynamics

Miscibility, Glass Transition Temperature and Mechanical Properties of NC/DBP Binary Systems by Molecular Dynamics

Experimental study and molecular dynamics simulation of dynamic properties and interfacial bonding characteristics of graphene/solution-polymerized styrene-butadiene rubber composites

The release behavior of helium in palladium nanowire: A molecular dynamics study

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