Investigation of Nanomechanical Properties of β-Si3N4 Thin Layers in a Prismatic Plane under Tension: A Molecular Dynamics Study

2013 ◽  
Vol 4 (11) ◽  
pp. 1878-1881 ◽  
Author(s):  
Xuefeng Lu ◽  
Peiqing La ◽  
Xin Guo ◽  
Yupeng Wei ◽  
Xueli Nan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thin Layers ◽  
Prismatic Plane ◽  
Nanomechanical Properties

A Molecular Dynamics Simulation Study of Nanomechanical Properties of Asymmetric Lipid Bilayer

2012 ◽  
Vol 246 (1) ◽  
pp. 67-73 ◽  
Author(s):  
Negin Maftouni ◽  
Mehriar Amininasab ◽  
Mansour Vali ◽  
Mohammadreza Ejtehadi ◽  
Farshad Kowsari
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lipid Bilayer ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Nanomechanical Properties

CONDUCTION MECHANISMS IN IRRADIATED CdSe THIN FILMS

2001 ◽  
Vol 15 (03) ◽  
pp. 297-304
Author(s):  
G. STOENESCU
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Electric Field ◽  
Strong Electric Field ◽  
Thin Layers ◽  
Extended Version ◽  
Interaction Potentials ◽  
Fast Electrons ◽  
Potential Barriers ◽  
Conduction Mechanisms

Two conduction regimes defined by different roles of the intercrystalline barriers and crystallites respectively are analyzed for semiconducting polycrystalline vacuum evaporated CdSe thin layers, in strong electric field. We give an interpretation of the effect of fast electrons irradiation on these specific conduction mechanisms. The changing of some microscopic parameters (barrier lengths and potential barriers height) is calculated by fitting the experimental and theoretical I – E characteristics, both for irradiated and unirradiated films. In addition, an extended version of the Antisymmetrized Molecular Dynamics (AMD) method is implemented in order to study clustering aspects for both regimes and to compute the related interaction potentials.

Extreme strain rate and temperature dependence of the mechanical properties of nano silicon nitride thin layers in a basal plane under tension: a molecular dynamics study

2014 ◽  
Vol 16 (29) ◽  
pp. 15551-15557 ◽  
Author(s):  
Xuefeng Lu ◽  
Hongjie Wang ◽  
Yin Wei ◽  
Jiangbo Wen ◽  
Min Niu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Silicon Nitride ◽  
Strain Rate ◽  
Mechanical Behavior ◽  
Temperature Dependence ◽  
Basal Plane ◽  
Thin Layers ◽  
Nano Silicon

The extreme strain rate and temperature dependence of the mechanical behavior of nano silicon nitride thin layers in a basal plane are determined.

scholarly journals Water at a Hydrophilic Solid Surface Probed by Ab initio Molecular Dynamics:  Inhomogeneous Thin Layers of Dense Fluid

2005 ◽  
Vol 127 (18) ◽  
pp. 6830-6835 ◽  
Author(s):  
Giancarlo Cicero ◽  
Jeffrey C. Grossman ◽  
Alessandra Catellani ◽  
Giulia Galli
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Solid Surface ◽  
Thin Layers ◽  
Ab Initio Molecular Dynamics ◽  
Dense Fluid

scholarly journals Steered Pull Simulation to Determine Nanomechanical Properties of Cellulose Nanofiber

Materials ◽  
2020 ◽  
Vol 13 (3) ◽  
pp. 710 ◽  
Author(s):  
Ruth M. Muthoka ◽  
Hyun Chan Kim ◽  
Jung Woong Kim ◽  
Lindong Zhai ◽  
Pooja S. Panicker ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Cellulose Nanofiber ◽  
Structural Behavior ◽  
Cellulose I ◽  
Nanomechanical Properties ◽  
Research Areas ◽  
Pulling Force ◽  
Dynamics Simulations

Cellulose nanofiber (CNF) exhibits excellent mechanical properties, which has been extensively proven through experimental techniques. However, understanding the mechanisms and the inherent structural behavior of cellulose is important in its vastly growing research areas of applications. This study focuses on taking a look into what happens to the atomic molecular interactions of CNF, mainly hydrogen bond, in the presence of external force. This paper investigates the hydrogen bond disparity within CNF structure. To achieve this, molecular dynamics simulations of cellulose I β nanofibers are carried out in equilibrated conditions in water using GROMACS software in conjunction with OPLS-AA force field. It is noted that the hydrogen bonds within the CNF are disrupted when a pulling force is applied. The simulated Young’s modulus of CNF is found to be 161 GPa. A simulated shear within the cellulose chains presents a trend with more hydrogen bond disruptions at higher forces.

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