scholarly journals Molecular Dynamics Investigation on the Effect of MWCNTs on Thermo-Mechanical Properties of Amorphous Cellulose Reinforced with Silicon Carbide Nanotubes

2021 ◽  
Vol 1190 (1) ◽  
pp. 012026
Author(s):  
Ahmad Y. Al-Maharma ◽  
Franz Bamer ◽  
Bernd Markert
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Silicon Carbide ◽  
Amorphous Cellulose ◽  
Silicon Carbide Nanotubes

Mechanical properties of cellulose nanofibrils determined through atomistic molecular dynamics simulations

2012 ◽  
Vol 27 (2) ◽  
pp. 282-286 ◽  
Author(s):  
Jukka Ketoja ◽  
Sami Paavilainen ◽  
James Liam McWhirter ◽  
Tomasz Róg ◽  
Juha Järvinen ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Elastic Modulus ◽  
Molecular Dynamics Simulations ◽  
Elastic Constants ◽  
Cellulose Nanofibrils ◽  
Amorphous Cellulose ◽  
Cross Sectional ◽  
Elementary Fibrils ◽  
Dynamics Simulations

Abstract We have carried out atomistic molecular dynamics simulations to study the mechanical properties of cellulose nanofibrils in water and ethanol. The studied elementary fibrils consisted of regions having 34 or 36 cellulose chains whose cross-sectional diameter across the fibril was roughly 3.4 nm. The models used in simulations included both crystalline and non-crystalline regions, where the latter were designed to describe the essentials parts of amorphous cellulose nanofibrils. We examined different numbers of connecting chains between the crystallites, and found out that the elastic constants, inelastic deformations, and strength of the fibril depend on this number. For example, the elastic modulus for the whole fibril can be estimated to increase by 4 GPa for each additional connecting chain.

A molecular dynamics study of the effect of the substrate on the thermodynamic properties of bound Pt–Cu bimetallic nanoclusters

2016 ◽  
Vol 18 (31) ◽  
pp. 21730-21736 ◽  
Author(s):  
Hamed Akbarzadeh ◽  
Amir Nasser Shamkhali ◽  
Mohsen Abbaspour ◽  
Sirous Salemi ◽  
Zeinab Attaran
Keyword(s):  
Molecular Dynamics ◽  
Silicon Carbide ◽  
Molecular Dynamics Simulation ◽  
Boron Nitride ◽  
Thermodynamic Properties ◽  
Dynamics Simulation ◽  
Single Walled Carbon ◽  
Bimetallic Nanoclusters ◽  
Silicon Carbide Nanotubes

In this work confinement of the Pt708Cu707 bimetallic nanocluster in single-walled carbon, boron nitride, and silicon carbide nanotubes was investigated using molecular dynamics simulation.

MECHANICAL PROPERTIES OF CHIRAL SILICON CARBIDE NANOTUBES UNDER HYDROGEN ADSORPTION: A MOLECULAR MECHANICS APPROACH

NANO ◽  
2014 ◽  
Vol 09 (04) ◽  
pp. 1450043 ◽  
Author(s):  
R. ANSARI ◽  
M. MIRNEZHAD ◽  
H. ROUHI
Keyword(s):  
Mechanical Properties ◽  
Silicon Carbide ◽  
Molecular Mechanics ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Stable State ◽  
Future Research ◽  
Hydrogen Atoms ◽  
Hydrogenated Silicon ◽  
Silicon Carbide Nanotubes

This paper investigates the mechanical properties of hydrogenated silicon carbide nanotubes ( H - SiCNTs ) using a molecular mechanics model in conjunction with the density functional theory (DFT). Analytical expressions presented in this study can be employed for nanotubes with different chiralities. Four different positions of adsorptions are considered in this paper and it is shown that the most stable state happens when hydrogen atoms are adsorbed on silicon and carbon atoms at the two opposite sides of hexagonal phase of silicon carbide. This paper will contribute to future research on similar studies of H - SiCNTs in the specific area as the force constants used in the molecular mechanics models regarding the hydrogen adsorption are proposed. Also, the mechanical properties and atomic structure of hydrogenated silicon carbide ( H - SiC ) sheet for different states of adsorption are determined using the DFT. The results for bending stiffness of H - SiC sheets indicate the isotropic behavior of these materials.

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