A unit-cell-based three-dimensional molecular mechanics analysis for buckling load, effective elasticity and Poisson's ratio determination of the nanosheets

Shariyat, M.; Sarvi, Zohreh; Asgari, Masoud

doi:10.1080/08927022.2015.1054282

Cited by 12 publications

(6 citation statements)

References 72 publications

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“…60 Also, for SiCNT GROMOS96 force field was selected. 61 The squareplanar geometry and Coulomb charges of the cisplatin molecule were provided by the works of Hilder et al 62 and Lopes et al 63 It has been reported that DREIDING force field givse appropriate results for BNNTs 64,65 and GROMOS96 force field gives better results for SiCNTs. 66 It is noticeable that there is not the same force field for all of mentioned nanotubes.…”

Section: ■ Simulation Methodsmentioning

confidence: 99%

Delivery of Cisplatin Anti-Cancer Drug from Carbon, Boron Nitride, and Silicon Carbide Nanotubes Forced by Ag-Nanowire: A Comprehensive Molecular Dynamics Study

et al. 2017

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In this work, liberation of cisplatin molecules from interior of a nanotube due to entrance of an Ag-nanowire inside it was simulated by classical molecular dynamics method. The aim of this simulation was investigation on the effects of diameter, chirality, and composition of the nanotube, as well as the influence of temperature on this process. For this purpose, single walled carbon, boron nitride, and silicon carbide nanotube were considered. In order for a more concise comparison of the results, a new parameter namely efficiency of drug release, was introduced. The results demonstrated that the efficiency of drug release is sensitive to its adsorption on outer surface of the nanotube. Moreover, this efficiency is also sensitive to the nanotube composition and its diameter. For the effect of nanotube composition, the results indicated that silicon carbide nanotube has the least efficiency for drug release, due to its strong drug-nanotube. Also, the most important acting forces on drug delivery are van der Waals interactions. Finally, the kinetic of drug release is fast and is not related to the structural parameters of the nanotube and temperature, significantly.

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Section: ■ Simulation Methodsmentioning

confidence: 99%

Delivery of Cisplatin Anti-Cancer Drug from Carbon, Boron Nitride, and Silicon Carbide Nanotubes Forced by Ag-Nanowire: A Comprehensive Molecular Dynamics Study

et al. 2017

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“…The relevant deformations can be seen in figure 1. In the previous works [26][27][28], the contributions from van der Waals and electrostatic effects within nanostructures of covalent systems are ignored, which is adapt to axial loading at small strains.…”

Section: Structure and Molecular Mechanics Model Of Bn Nanosheetsmentioning

confidence: 99%

Size and temperature effect of Young’s modulus of boron nitride nanosheet

Qin

Liang

Huang

2019

J. Phys.: Condens. Matter

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Boron nitride nanosheets (BNNSs), a new type of wide bandgap nanomaterial, has attracted great attention due to their excellent properties and potential applications. Thus, it is necessary to have a comprehensive understanding of the mechanical properties of BNNSs in various working conditions. This paper presents an analytical model based on molecular mechanics to study the size effect and temperature effect on the Young's modulus of BNNSs. A closedform formulation is derived for Young's modulus as a function of the length of B-N bonds and the out-plane displacement. It is shown that the chirality and the size of the BNNSs affect the length of BN bonds in molecular dynamic (MD) simulations. It is also found that the length of BN bonds and the out-plane displacement in a monolayer BNNS is remarkably temperature dependent. Therefore, the sizes and the temperatures can affect the Young's modulus of BNNSs. The expressions developed in this paper are employed to investigate the Young's modulus for zigzag and armchair BNNS with various sizes and temperatures. The present model, associating with a beam model, provides a simple method to calculate elastic properties which takes into account all bonded energies and force coefficient changes with atoms distance. The results of size effect and temperature effect are in good agreement with data of simulation performed in finite element method (FEM) simulation and MD simulation. The present study provides a molecular mechanics model to predict the Young's modulus of a monolayer BNNS, and the present model may be applied to other two-dimensional (2D) materials in further study.

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“…Figure 1), boron nitride [31], etc. that have become available due to recent advances in technology.…”

Section: Introductionmentioning

confidence: 98%

“…that have become available due to recent advances in technology. Effective elastic properties and displacement fields in carbon nanosheets having ideal hexagonal structure were identified in [31]. Displacement fields caused by point defects in two-dimensional colloidal crystals were studied in papers [27,28].…”

Section: Introductionmentioning

confidence: 99%

Lattice with vacancies: elastic fields and effective properties in frameworks of discrete and continuum models

Kuzkin

Кривцов

Podolskaya

et al. 2016

Philosophical Magazine

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Linear elastic deformation of the two-dimensional triangular lattice with multiple vacancies is considered. Closed-form analytical expressions for displacement field in the lattice with doubly periodic system of vacancies are derived. Effective elastic moduli are calculated. The results are compared with the ones obtained by molecular dynamics simulations of a lattice with random distribution of vacancies. At low vacancy concentrations, less than 4%, random and periodic distributions of vacancies produce the same effect on elastic moduli. One of the main goals is to examine the possibilities and limitations of modelling of the lattice with vacancies by an elastic continuum with holes. It is found that the effective elastic properties are modelled adequately, provided the shape of the holes is chosen appropriately. On the contrary, the strain field, in particular, strain concentration differs significantly. ARTICLE HISTORY

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A unit-cell-based three-dimensional molecular mechanics analysis for buckling load, effective elasticity and Poisson's ratio determination of the nanosheets

Cited by 12 publications

References 72 publications

Delivery of Cisplatin Anti-Cancer Drug from Carbon, Boron Nitride, and Silicon Carbide Nanotubes Forced by Ag-Nanowire: A Comprehensive Molecular Dynamics Study

Delivery of Cisplatin Anti-Cancer Drug from Carbon, Boron Nitride, and Silicon Carbide Nanotubes Forced by Ag-Nanowire: A Comprehensive Molecular Dynamics Study

Size and temperature effect of Young’s modulus of boron nitride nanosheet

Lattice with vacancies: elastic fields and effective properties in frameworks of discrete and continuum models

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