Interaction volume of electron beam in carbon nanomaterials: A molecular dynamics study

2014 ◽  
Vol 1700 ◽  
pp. 29-35
Author(s):  
Masaaki Yasuda ◽  
Shinya Wakuda ◽  
Yoshiki Asayama ◽  
Hiroaki Kawata ◽  
Yoshihiko Hirai
Keyword(s):  
Molecular Dynamics ◽  
Electron Beam ◽  
Carbon Atom ◽  
Electron Irradiation ◽  
Md Simulation ◽  
Carbon Nanomaterials ◽  
Primary Energy ◽  
Binary Collision ◽  
Collision Theory ◽  
Interaction Volume

ABSTRACTA molecular dynamics (MD) simulation was performed to study the interaction volume of electron beam in carbon nanomaterials. The interaction between incident electron and carbon atom in the target materials during electron irradiation is introduced by the relativistic binary collision theory. The motion of each atom in the material under electron irradiation is calculated with the MD simulation. The primary energy dependence of the interaction volume in the carbon nanotube and the multi-layered graphene are studied. The secondary damages caused by the knock-on atoms are also discussed.

Molecular Dynamics Study of Electron Irradiation Damages in Carbon Nanomaterials

2007 ◽  
Vol 1057 ◽  
Author(s):  
Masaaki Yasuda ◽  
Takashi Majima ◽  
Yoshihisa Kimoto ◽  
Kazuhiro Tada ◽  
Hiroaki Kawata ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Monte Carlo Method ◽  
Cross Section ◽  
Electron Irradiation ◽  
Carbon Nanomaterials ◽  
Primary Energy ◽  
Single Walled Carbon Nanotube ◽  
The Monte Carlo Method ◽  
Cross Links

ABSTRACTMolecular dynamics (MD) studies are carried out to investigate the electron irradiation damages in carbon nanomaterials. The interaction between an incident electron and a carbon atom is modeled based on the Monte Carlo method using the elastic scattering cross section. The electron irradiation damages in graphen, graphite, single-walled carbon nanotube (SWNT) and carbon nanopeapod are demonstrated. The cross-links among the nanostructures caused by the knock-on effect are observed as typical damages. The dependence of the damages on the electron primary energy is also shown for the SWNT.

Nanoengineering carbon nanotubes: The effects of electron irradiation on nanotube structure

2012 ◽  
Vol 1407 ◽  
Author(s):  
Katherine McDonell ◽  
Gwénaëlle Proust ◽  
Luming Shen
Keyword(s):  
Electron Microscopy ◽  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Electron Beam ◽  
Electron Irradiation ◽  
Beam Intensity ◽  
Dynamics Simulation ◽  
Simulation Approach ◽  
Experimental Conditions ◽  
Transmission Electron

ABSTRACTA combined experimental and simulation approach into the impacts of electron irradiation on carbon nanotube morphology was conducted. Single-walled nanotubes (SWCNTs) were irradiated using a JEOL Transmission Electron Microscope (TEM) using a range of accelerating voltages varying from 90keV to 200keV and temperatures between 300K and 800K with different exposure periods (order of minutes). The effects of irradiation were observed and characterised using electron microscopy and Raman spectroscopy. Specimens were observed prior to, during and following irradiation to discern any changes that occurred in SWCNTs as a result of irradiation. Raman spectroscopy was used to characterise the different allotropes of carbon present in irradiated and non-irradiated samples of SWCNTs. Experimental conditions were mimicked using molecular dynamics simulation. SWCNTs were irradiated under conditions equivalent to experimental electron beam intensity and specimen temperature using AIREBO [1,2] and Primary Knock-on (PKA) approximation [3]. The preliminary results indicate that electron beam intensity and temperature affect the type and frequency of modification to CNT structure.

High Resolution Scanning Electron Microscopy

1991 ◽  
Vol 49 ◽  
pp. 478-479
Author(s):  
David Joy ◽  
James Pawley
Keyword(s):  
Electron Microscopy ◽  
Scanning Electron Microscopy ◽  
Electron Beam ◽  
Electron Microscope ◽  
High Resolution ◽  
Scanning Electron Microscope ◽  
Electron Probe ◽  
Impact Point ◽  
Interaction Volume ◽  
Scanning Electron

The scanning electron microscope (SEM) builds up an image by sampling contiguous sub-volumes near the surface of the specimen. A fine electron beam selectively excites each sub-volume and then the intensity of some resulting signal is measured. The spatial resolution of images made using such a process is limited by at least three factors. Two of these determine the size of the interaction volume: the size of the electron probe and the extent to which detectable signal is excited from locations remote from the beam impact point. A third limitation emerges from the fact that the probing beam is composed of a finite number of discrete particles and therefore that the accuracy with which any detectable signal can be measured is limited by Poisson statistics applied to this number (or to the number of events actually detected if this is smaller).

Design of potential IKK-β inhibitors using molecular docking and molecular dynamics techniques for their anti-cancer potential

2020 ◽  
Vol 16 ◽  
Author(s):  
Salam Pradeep Singh ◽  
Iftikar Hussain ◽  
Bolin Kumar Konwar ◽  
Ramesh Chandra Deka ◽  
Chingakham Brajakishor Singh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Md Simulation ◽  
Inflammatory Diseases ◽  
Binding Free Energy ◽  
Anti Cancer ◽  
Dietary Phytochemicals ◽  
Toxicity Analysis ◽  
The Stability ◽  
Stable Trajectory

Aim and Objective: To evaluate a set of seventy phytochemicals for their potential ability to bind the inhibitor of nuclear factor kappaB kinase beta (IKK-β) which is a prime target for cancer and inflammatory diseases. Materials and Methods: Seventy phytochemicals were screened against IKK-β enzyme using DFT-based molecular docking technique and the top docking hits were carried forward for molecular dynamics (MD) simulation protocols. The adme-toxicity analysis was also carried out for the top docking hits. Results: Sesamin, matairesinol and resveratrol were found to be the top docking hits with a total score of -413 kJ/mol, -398.11 kJ/mol and 266.73 kJ/mol respectively. Glu100 and Gly102 were found to be the most common interacting residues. The result from MD simulation observed a stable trajectory with a binding free energy of -107.62 kJ/mol for matairesinol, -120.37 kJ/mol for sesamin and -40.56 kJ/mol for resveratrol. The DFT calculation revealed the stability of the compounds. The ADME-Toxicity prediction observed that these compounds fall within the permissible area of Boiled-Egg and it does not violate any rule for pharmacological criteria, drug-likeness etc. Conclusion: The study interprets that dietary phytochemicals are potent inhibitors of IKK-β enzyme with favourable binding affinity and less toxic effects. In fact, there is a gradual rise in the use of plant-derived molecules because of its lesser side effects compared to chemotherapy. The study has also provided an insight by which the phytochemicals inhibited the IKK-β enzyme. The investigation would also provide in understanding the inhibitory mode of certain dietary phytochemicals in treating cancer.

scholarly journals Molecular dynamics simulation of sI methane hydrate under compression and tension

2020 ◽  
Vol 18 (1) ◽  
pp. 69-76
Author(s):  
Qiang Wang ◽  
Qizhong Tang ◽  
Sen Tian
Keyword(s):  
Molecular Dynamics ◽  
Methane Hydrate ◽  
Fracture Process ◽  
Md Simulation ◽  
Maximum Stress ◽  
Dynamics Simulation ◽  
Tensile Fracture ◽  
Maximum Compressive Stress ◽  
Motion State ◽  
Stress States

AbstractMolecular dynamics (MD) analysis of methane hydrate is important for the application of methane hydrate technology. This study investigated the microstructure changes of sI methane hydrate and the laws of stress–strain evolution under the condition of compression and tension by using MD simulation. This study further explored the mechanical property and stability of sI methane hydrate under different stress states. Results showed that tensile and compressive failures produced an obvious size effect under a certain condition. At low temperature and high pressure, most of the clathrate hydrate maintained a stable structure in the tensile fracture process, during which only a small amount of unstable methane broke the structure, thereby, presenting a free-motion state. The methane hydrate cracked when the system reached the maximum stress in the loading process, in which the maximum compressive stress is larger than the tensile stress under the same experimental condition. This study provides a basis for understanding the microscopic stress characteristics of methane hydrate.

scholarly journals Fully Atomistic Molecular Dynamics Computation of Physico-Mechanical Properties of PB, PS, and SBS

Nanomaterials ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 1088 ◽  
Author(s):  
Yang Kang ◽  
Dunhong Zhou ◽  
Qiang Wu ◽  
Fuyan Duan ◽  
Rufang Yao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Strain Rate ◽  
Strain Hardening ◽  
Md Simulation ◽  
Md Simulations ◽  
Strain Rates ◽  
Young’S Moduli ◽  
Plastic Modulus ◽  
Styrene Butadiene ◽  
Butadiene Styrene

The physical properties—including density, glass transition temperature (Tg), and tensile properties—of polybutadiene (PB), polystyrene (PS) and poly (styrene-butadiene-styrene: SBS) block copolymer were predicted by using atomistic molecular dynamics (MD) simulation. At 100 K, for PB and SBS under uniaxial tension with strain rate ε ˙ = 1010 s−1 and 109 s−1, their stress–strain curves had four features, i.e., elastic, yield, softening, and strain hardening. At 300 K, the tensile curves of the three polymers with strain rates between 108 s−1 and 1010 s−1 exhibited strain hardening following elastic regime. The values of Young’s moduli of the copolymers were independent of strain rate. The plastic modulus of PS was independent of strain rate, but the Young’s moduli of PB and SBS depended on strain rate under the same conditions. After extrapolating the Young’s moduli of PB and SBS at strain rates of 0.01–1 s−1 by the linearized Eyring-like model, the predicted results by MD simulations were in accordance well with experimental results, which demonstrate that MD results are feasible for design of new materials.

Molecular Dynamics Study of Microscopic Mechanism of Diffusion in Li2SiO3 System

1991 ◽  
Vol 46 (7) ◽  
pp. 616-620 ◽  
Author(s):  
Junko Habasaki
Keyword(s):  
Molecular Dynamics ◽  
Coordination Number ◽  
Md Simulation ◽  
Mean Square Displacement ◽  
Mean Square ◽  
Lithium Ions ◽  
Microscopic Mechanism ◽  
Trapping Model ◽  
The Mean

MD simulation has been performed to learn the microscopic mechanism of diffusion of ions in the Li2SiO3 system. The motion of lithium ions can be explained by the trapping model, where lithium is trapped in the polyhedron and moves with fluctuation of the coordination number. The mean square displacement of lithium was found to correlate well with the net changes in coordination number.

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