scholarly journals Carbon Nanotubes Use for the Semiconductors ZnSe and ZnS Material Surface Modification via the Laser-Oriented Deposition Technique

2021 ◽  
Vol 7 (4) ◽  
pp. 84
Author(s):  
Natalia Kamanina ◽  
Andrey Toikka ◽  
Bulat Valeev ◽  
Dmitry Kvashnin
Keyword(s):  
Experimental Data ◽  
Carbon Nanotubes ◽  
Surface Modification ◽  
Zinc Selenide ◽  
Material Surface ◽  
Molecular Dynamic Simulations ◽  
Deposition Technique ◽  
Dynamic Simulations ◽  
Simulation Results ◽  
Wide Potential

It is known that a material’s volume and the surface structuring by the nanoparticles causes a significant change in the material’s basic properties. In this aspect, the structuration of the surface of semiconductors is of interest, because their wide potential application in optoelectronics can extend the products’ transparency, hardness, wettability, and other important parameters. This paper presents possible methods for the surface modification of zinc selenide and zinc sulfide when carbon nanotubes are deposited on the surface by the application of the laser-oriented technique. It also shows changes of the spectral, mechanical, and wetting characteristics of the considered materials. Using the molecular dynamic simulations, the possible process of the carbon nanotubes penetration into the considered surfaces is presented. The simulation results are partially supported by the obtained experimental data.

scholarly journals Flow of long chain hydrocarbons through carbon nanotubes (CNTs)

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Pranay Asai ◽  
Palash Panja ◽  
Raul Velasco ◽  
Milind Deo
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamic ◽  
Continuum Models ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Pharmaceutical Applications ◽  
Molecular Sizes ◽  
Hydrocarbon Molecules ◽  
Pressure Driven Flow ◽  
Long Chain

AbstractThe pressure-driven flow of long-chain hydrocarbons in nanosized pores is important in energy, environmental, biological, and pharmaceutical applications. This paper examines the flow of hexane, heptane, and decane in carbon nanotubes (CNTs) of pore diameters 1–8 nm using molecular dynamic simulations. Enhancement of water flow in CNTs in comparison to rates predicted by continuum models has been well established in the literature. Our work was intended to observe if molecular dynamic simulations of hydrocarbon flow in CNTs produced similar enhancements. We used the OPLS-AA force field to simulate the hydrocarbons and the CNTs. Our simulations predicted the bulk densities of the hydrocarbons to be within 3% of the literature values. Molecular sizes and shapes of the hydrocarbon molecules compared to the pore size create interesting density patterns for smaller sized CNTs. We observed moderate flow enhancements for all the hydrocarbons (1–100) flowing through small-sized CNTs. For very small CNTs the larger hydrocarbons were forced to flow in a cork-screw fashion. As a result of this flow orientation, the larger molecules flowed as effectively (similar enhancements) as the smaller hydrocarbons.

Torsional Vibration Analysis of Carbon Nanotubes Based on the Strain Gradient Theory and Molecular Dynamic Simulations

2013 ◽  
Vol 135 (5) ◽  
Author(s):  
R. Ansari ◽  
R. Gholami ◽  
S. Ajori
Keyword(s):  
Carbon Nanotubes ◽  
Boundary Conditions ◽  
Molecular Dynamic ◽  
Strain Gradient ◽  
Torsional Vibration ◽  
Strain Gradient Theory ◽  
Gradient Theory ◽  
Length Scale ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

In the current study, the torsional vibration of carbon nanotubes is examined using the strain gradient theory and molecular dynamic simulations. The model developed based on this gradient theory enables us to interpret size effect through introducing material length scale parameters. The model accommodates the modified couple stress and classical models when two or all material length scale parameters are set to zero, respectively. Using Hamilton's principle, the governing equation and higher-order boundary conditions of carbon nanotubes are obtained. The generalized differential quadrature method is utilized to discretize the governing differential equation of the present model along with two boundary conditions. Then, molecular dynamic simulations are performed for a series of carbon nanotubes with different aspect ratios and boundary conditions, the results of which are matched with those of the present strain gradient model to extract the appropriate value of the length scale parameter. It is found that the present model with properly calibrated value of length scale parameter has a good capability to predict the torsional vibration behavior of carbon nanotubes.

scholarly journals KAJIAN TEORITIS KEMAMPUAN CAPPING KATEKIN, KATEKU TANAT DAN QUARSETIN TERHADAP NANOPARTIKEL PERAK DENGAN MENGGUNAKAN METODA DFT-B

2017 ◽  
Vol 9 (1) ◽  
pp. 27
Author(s):  
Syukri Arief ◽  
Emriadi ◽  
Ade Saputra
Keyword(s):  
Experimental Data ◽  
Silver Nanoparticles ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Capping Agent ◽  
Adsorption Model ◽  
Dynamic Simulations ◽  
Adsorption Models ◽  
Quantum Parameter ◽  
Theoretical Results

Interdiffusion mechanism of catechin, catechutannic acid and quercetin are studied by using DFT-B method. But before conducting these experiment, we perform molecular dynamic simulations to find adsorption models probability of each compound. Two models adsorption of quarcetin, four models for catechin and three models for catechutannic acid have been obtained from molecular dynamic simulations. Quantum parameter of each compound, energy and properties adsorption models have been calculated and discussed. The theoretical results were found to be consistent with the experimental data reported. Futhermore, optimization adsorption model samples show that all of adsorbents have weak bonds on the surface of silver nanoparticles. The mechanism can be classified as strong physisorption, so that catechin, catechutannic acid and quercetin can be categorized as good capping agent in synthesis of silver nanoparticles.

scholarly journals A General Theoretical Framework to Design Base Editors with Reduced Bystander Effects

2021 ◽  
Author(s):  
Qian Wang ◽  
Jie Yang ◽  
Zhicheng Zhong ◽  
Xue Gao ◽  
Anatoly Kolomeisky
Keyword(s):  
Experimental Data ◽  
Gene Therapy ◽  
High Precision ◽  
Bystander Effect ◽  
Stochastic Approach ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Bystander Effects ◽  
Discrete State ◽  
Base Editing

Abstract Base editors (BEs) hold great potential for gene therapy. However, high precision base editing requires BEs that can discriminate between the target base and multiple bystander bases within a narrow active window (4 - 10 nucleotides). To assist in the design of these optimized editors, we propose a discrete-state stochastic approach to build an analytical model that describes the probabilities of editing the target base and bystanders. Combined with all-atom molecular dynamic simulations, our model well reproduces the experimental data of A3A-BE3 and its variants for target and bystander editing. Building upon this model, we propose several general principles that can guide the design of BEs with a reduced bystander effect. We used these principles to improve the A3G-BEs with high precision and verified their base-editing activities experimentally. In summary, our study provides a computational-aided platform to assist in designing BEs with reduced bystander effects.

scholarly journals First-Principles Calculations of Shocked Fluid Helium in Partially Ionized Region

2012 ◽  
Vol 12 (4) ◽  
pp. 1121-1128 ◽  
Author(s):  
Cong Wang ◽  
Xian-Tu He ◽  
Ping Zhang
Keyword(s):  
Equation Of State ◽  
First Principles ◽  
Calculated Data ◽  
Molecular Dynamic Simulations ◽  
First Principles Calculations ◽  
Dynamic Simulations ◽  
Gas Gun ◽  
Atomic Ionization ◽  
Simulation Results ◽  
Good Agreement

AbstractQuantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto the calculated data. Our simulation results indicate that principal Hugoniot shows good agreement with gas gun and laser driven experiments, and maximum compression ratio of 5.16 is reached at 106 GPa.

scholarly journals Constrained Molecular Dynamic Simulation of the Potential Mean Force of Lithium Bromide Ion Pairs in Acetonitrile

Atoms ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 57
Author(s):  
Reinhardt Pinzón
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Molecular Dynamic ◽  
Ion Pairs ◽  
Lithium Bromide ◽  
Potential Of Mean Force ◽  
Total Force ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Bromide Ion

Molecular dynamic simulations of Li+, and Br− ions in acetonitrile were carried out. The simulated structural properties were compared to experimental data. The solvent potentials of Li+-Br−, Li+-Li+, and Br−-Br− were evaluated using constrained molecular dynamics (CMD) simulations, to determine the solvent contribution to the total force acting on the solute and estimate the liquid arrangements according to the potential of mean force (PMF) values. The PMF of friction kernels and the passage across the Li+-Br− barrier was studied using the Grote–Hynes theory. The union-separation development happens in the polarization confining system.

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