Oxidation Dynamics of Aluminum Nanorods

2013 ◽  
Vol 1521 ◽  
Author(s):  
Ying Li ◽  
Aiichiro Nakano ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Aspect Ratio ◽  
Heat Release ◽  
Oxidation Reaction ◽  
Volume Ratio ◽  
Core Shell ◽  
Aluminum Nanoparticles ◽  
Dynamics Simulations ◽  
Different Diameters ◽  
Metastable Intermolecular Composites

ABSTRACTUnderstanding of combustion of metastable intermolecular composites, including the burning of aluminum nanoparticles, is critical for broad applications such as propulsion, explosives and other pyrotechnics. Aluminum nanorods (Al-NR) with oxidized shells are good candidates for stable fuel-oxidizer combinations. We investigate the oxidation dynamics of Al-NRs of different diameters (26, 36 and 46 nm) but the same aspect ratio using molecular dynamics simulations. We heat one end of the Al-NR to 1100 K and then study the oxidation reaction at the interface of the alumina shell and the Al core. We find: (1) heat produced by oxidation causes the melting of nanorods; (2) heat release is accelerated due to Al-O reaction at outside-shell and core-shell interfaces; and (3) the larger surface-to-volume ratio causes faster burning of thinner nanorods. We present results for the oxidation speed of nanorods.

Molecular-Dynamics Simulations of Granular Axial Segregation in a Rotating Cylinder

1998 ◽  
Vol 12 (04) ◽  
pp. 115-122 ◽  
Author(s):  
Sakamoto Shoichi
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Process ◽  
Molecular Dynamics Simulations ◽  
Three Dimensional ◽  
Rotating Cylinder ◽  
Axial Segregation ◽  
Cohesive Forces ◽  
Dynamics Simulations ◽  
Different Diameters ◽  
Narrow Bands

In order to investigate segregation of granular binary-mixtures in a horizontally rotating cylinder, three-dimensional molecular dynamics simulations are carried out. Two kinds of particles, which have different diameters and/or different roughness of surfaces, are segregated into three bands. It is found that particles receive averaged force cohesively at the boundaries of segregated bands. The present analysis shows that segregated narrow bands are formed by diffusion process and that the cohesive forces operating at the boundaries stabilize them.

scholarly journals Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study

MRS Advances ◽  
2018 ◽  
Vol 3 (1-2) ◽  
pp. 97-102 ◽  
Author(s):  
J. M. de Sousa ◽  
A. L. Aguiar ◽  
E. C. Girão ◽  
Alexandre F. Fonseca ◽  
A. G. Souza Filho ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Elastic Behavior ◽  
Fracture Patterns ◽  
Nanostructured Systems ◽  
Reaxff Force Field ◽  
Dynamics Simulations ◽  
Different Diameters ◽  
Graphene Membranes

ABSTRACTThe study of the mechanical properties of nanostructured systems has gained importance in theoretical and experimental research in recent years. Carbon nanotubes (CNTs) are one of the strongest nanomaterials found in nature, with Young’s Modulus (EY) in the order 1.25 TPa. One interesting question is about the possibility of generating new nanostructures with 1D symmetry and with similar and/or superior CNT properties. In this work, we present a study on the dynamical, structural, mechanical properties, fracture patterns and EY values for one class of these structures, the so-called pentagraphene nanotubes (PGNTs). These tubes are formed rolling up pentagraphene membranes (which are quasi-bidimensional structures formed by densely compacted pentagons of carbon atoms in sp3 and sp2 hybridized states) in the same form that CNTs are formed from rolling up graphene membranes. We carried out fully atomistic molecular dynamics simulations using the ReaxFF force field. We have considered zigzag-like and armchair-like PGNTs of different diameters. Our results show that PGNTs present EY ∼ 800 GPa with distinct elastic behavior in relation to CNTs, mainly associated with mechanical failure, chirality dependent fracture patterns and extensive structural reconstructions.

Size effect in the melting and freezing behaviors of Al/Ti core-shell nanoparticles using molecular dynamics simulations

2016 ◽  
Vol 25 (3) ◽  
pp. 036102 ◽  
Author(s):  
Jin-Ping Zhang ◽  
Yang-Yang Zhang ◽  
Er-Ping Wang ◽  
Cui-Ming Tang ◽  
Xin-Lu Cheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Size Effect ◽  
Molecular Dynamics Simulations ◽  
Core Shell ◽  
Shell Nanoparticles ◽  
Dynamics Simulations ◽  
Core Shell Nanoparticles

Modelling the Mechanical Behavior of Polymer-Based Nanocomposites

2012 ◽  
Vol 730-732 ◽  
pp. 543-548
Author(s):  
Alexandre Correia ◽  
S. Mohsen Valashani ◽  
Francisco Pires ◽  
Ricardo Simões
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Aspect Ratio ◽  
Mechanical Behavior ◽  
Molecular Dynamics Simulations ◽  
Initial Orientation ◽  
Fiber Concentration ◽  
Experimental Knowledge ◽  
Dynamics Simulations ◽  
Two Parameters

Molecular dynamics simulations were employed to analyze the mechanical properties of polymer-based nanocomposites with varying nanofiber network parameters. The study was focused on nanofiber aspect ratio, concentration and initial orientation. The reinforcing phase affects the behavior of the polymeric nanocomposite. Simulations have shown that the fiber concentration has a significant effect on the properties, with higher loadings resulting in higher stress levels and higher stiffness, matching the general behavior from experimental knowledge in this field. The results also indicate that, within the studied range, the observed effect of the aspect ratio and initial orientation is smaller than that of the concentration, and that these two parameters are interrelated.

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