首页 > 最新文献

纳米科学与工程(英文)最新文献

英文 中文
Static Crack Propagation of Carbon Nanotube through Non-Bonded Interface of Nanocomposites 碳纳米管通过纳米复合材料非键合界面的静态裂纹扩展
Pub Date : 2014-05-09 DOI: 10.4236/WJNSE.2014.42007
K. Ahmed, A. K. Keng
This study presents an analytical shear-lag model to illustrate the interface crack propagation of carbon nanotube (CNT) reinforced polymer-matrix composites (PMCs) using representative volume element (RVE). In the model, a 3D cylindrical RVE is picked to present the nanocomposite in which CNT/polymer chemically non-bonded interface is taken into consideration. In the non-bonded interface, the stress transfer of CNT is generally considered to be controlled by the combined contribution of mechanical interlocking, thermal residual stress, Poisson’s contraction and van der Waals (vdW) interaction. Since CNT/matrix interface becomes debonded due to crack propagation, vdW interaction which is a function of relative radial displacement of the CNT/matrix interface makes the modeling of the interface tricky and challenging. In order to solve this complexity, an iterative approach is proposed to calculate the vdW interaction for debonded CNT/matrix interface accurately. The analytical results aim to obtain the characteristics load displacement relationship in static crack propagation for CNT reinforced PMCs.
采用代表性体积元(RVE)建立了碳纳米管增强聚合物基复合材料(PMCs)界面裂纹扩展的解析剪切滞后模型。在模型中,选择一个三维圆柱形RVE来表示考虑碳纳米管/聚合物化学无键界面的纳米复合材料。在非键合界面中,碳纳米管的应力传递通常被认为是由机械联锁、热残余应力、泊松收缩和范德华(vdW)相互作用共同控制的。由于碳纳米管/基体界面会因裂纹扩展而发生脱粘,vdW相互作用是碳纳米管/基体界面相对径向位移的函数,这使得界面的建模变得棘手和具有挑战性。为了解决这一复杂性,提出了一种精确计算脱粘CNT/矩阵界面vdW相互作用的迭代方法。分析结果旨在获得碳纳米管增强混凝土静力裂纹扩展的特征荷载-位移关系。
{"title":"Static Crack Propagation of Carbon Nanotube through Non-Bonded Interface of Nanocomposites","authors":"K. Ahmed, A. K. Keng","doi":"10.4236/WJNSE.2014.42007","DOIUrl":"https://doi.org/10.4236/WJNSE.2014.42007","url":null,"abstract":"This study presents an analytical shear-lag model to illustrate the interface crack propagation of carbon nanotube (CNT) reinforced polymer-matrix composites (PMCs) using representative volume element (RVE). In the model, a 3D cylindrical RVE is picked to present the nanocomposite in which CNT/polymer chemically non-bonded interface is taken into consideration. In the non-bonded interface, the stress transfer of CNT is generally considered to be controlled by the combined contribution of mechanical interlocking, thermal residual stress, Poisson’s contraction and van der Waals (vdW) interaction. Since CNT/matrix interface becomes debonded due to crack propagation, vdW interaction which is a function of relative radial displacement of the CNT/matrix interface makes the modeling of the interface tricky and challenging. In order to solve this complexity, an iterative approach is proposed to calculate the vdW interaction for debonded CNT/matrix interface accurately. The analytical results aim to obtain the characteristics load displacement relationship in static crack propagation for CNT reinforced PMCs.","PeriodicalId":66816,"journal":{"name":"纳米科学与工程(英文)","volume":"4 1","pages":"42-49"},"PeriodicalIF":0.0,"publicationDate":"2014-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70878522","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
First-Principles Calculations of the Structural, Mechanical and Thermodynamics Properties of Cubic Zirconia 立方氧化锆结构、力学和热力学性质的第一性原理计算
Pub Date : 2014-05-09 DOI: 10.4236/WJNSE.2014.42013
Ibrahim Dauda Muhammad, M. Awang, O. Mamat, Zilati Bt Shaari
The structural, mechanical and thermodynamics properties of cubic zirconium oxide (cZrO2) were investigated in this study using ab initio or first-principles calculations. Density functional theory was used to optimize the crystal structure of cZrO2 and thereafter, simulations were conducted to predict the lattice parameters and elastic constants. The Zr-O bond distance was calculated as 2.1763 Å with unit cell density of 6.4179 g/cm3. The data obtained were used to determine Young’s modulus, bulk modulus, Poisson’s ratio and hardness of cZrO2 as 545.12 GPa, 136.464 GPa, 0.1898 and 12.663(Hv) respectively. The result indicates that cZrO2 is mechanically stable with thermodynamics properties of a refractory material having potential for structural and catalytic applications in various forms as a nanomaterial.
本文采用从头计算和第一性原理计算的方法研究了立方氧化锆(cZrO2)的结构、力学和热力学性质。利用密度泛函理论优化了cZrO2的晶体结构,并通过模拟预测了晶格参数和弹性常数。计算得到Zr-O键距为2.1763 Å,单位晶胞密度为6.4179 g/cm3。利用所得数据测定了cZrO2的杨氏模量、体积模量、泊松比和硬度分别为545.12 GPa、136.464 GPa、0.1898和12.663(Hv)。结果表明,cZrO2是一种具有机械稳定性和热力学性质的耐火材料,作为纳米材料具有多种形式的结构和催化应用潜力。
{"title":"First-Principles Calculations of the Structural, Mechanical and Thermodynamics Properties of Cubic Zirconia","authors":"Ibrahim Dauda Muhammad, M. Awang, O. Mamat, Zilati Bt Shaari","doi":"10.4236/WJNSE.2014.42013","DOIUrl":"https://doi.org/10.4236/WJNSE.2014.42013","url":null,"abstract":"The structural, mechanical and thermodynamics properties of cubic zirconium oxide (cZrO2) were investigated in this study using ab initio or first-principles calculations. Density functional theory was used to optimize the crystal structure of cZrO2 and thereafter, simulations were conducted to predict the lattice parameters and elastic constants. The Zr-O bond distance was calculated as 2.1763 Å with unit cell density of 6.4179 g/cm3. The data obtained were used to determine Young’s modulus, bulk modulus, Poisson’s ratio and hardness of cZrO2 as 545.12 GPa, 136.464 GPa, 0.1898 and 12.663(Hv) respectively. The result indicates that cZrO2 is mechanically stable with thermodynamics properties of a refractory material having potential for structural and catalytic applications in various forms as a nanomaterial.","PeriodicalId":66816,"journal":{"name":"纳米科学与工程(英文)","volume":"04 1","pages":"97-103"},"PeriodicalIF":0.0,"publicationDate":"2014-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70878624","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 15
Effect of Zirconium Oxide Nano-Fillers Addition on the Flexural Strength, Fracture Toughness, and Hardness of Heat-Polymerized Acrylic Resin 氧化锆纳米填料对热聚合丙烯酸树脂抗弯强度、断裂韧性和硬度的影响
Pub Date : 2014-05-09 DOI: 10.4236/WJNSE.2014.42008
Mohamed Ahmed, Mohamed I. Ebrahim
Purpose: The mechanical strength of polymethyl methacrylate (PMMA) remains far from ideal for maintaining the longevity of denture. The purpose of this study was to evaluate the effect of Zirconium oxide (ZrO2) nanofillers powder with different concentration (1.5%, 3%, 5% and 7%) on the flexural strength, fracture toughness, and hardness of heat-polymerized acrylic resin. Materials and methods: Zirconium oxide powders with different concentrations (1.5%, 3%, 5% and 7%) were incorporated into heat-cure acrylic resin (PMMA) and processed with optimal condition (2.5:1 Powder/monomer ratio, conventional packing method and water bath curing for 2 hours at 95。C) to fabricate test specimens of PMMA of dimensions (50 × 30 × 30 mm) for the flexural strength, fracture toughness, and (50 × 30 × 30 mm) were fabricated for measuring hardness. PMMA without additives was prepared as a test control. Three types of mechanical tests; flexural strength, fracture toughness and hardness were carried out on the samples. The recorded values of flexural strength in (MPa), fracture toughness in (MPa.m1/2), and hardness (VHN) were collected, tabulated and statistically analyzed. One way analysis of variance (ANOVA) and Tukey’s tests were used for testing the significance between the means of tested groups which are statistically significant when the P value ≤ 0.05. Results: Addition of Zirconium oxide nanofillers to PMMA significantly increased the flexural strength, fracture toughness and hardness. Conclusion: These results indicate that Zirconium oxide nanofillers added to PMMA has a potential as a reliable denture base material with increased flexural strength, fracture toughness, and hardness. According to the results of the present study, the best mechanical properties were achieved by adding 7%wt ZrO2 concentration.
目的:聚甲基丙烯酸甲酯(PMMA)的机械强度远不能维持义齿的使用寿命。研究了不同浓度的氧化锆(ZrO2)纳米填料粉(1.5%、3%、5%和7%)对热聚合丙烯酸树脂抗弯强度、断裂韧性和硬度的影响。材料与方法:将不同浓度的氧化锆粉末(1.5%、3%、5%、7%)掺入热固化丙烯酸树脂(PMMA)中,以最佳工艺条件(粉单体比2.5:1,常规填料法,95℃水浴固化2小时)制备抗折强度(50 × 30 × 30 mm)、断裂韧性(50 × 30 × 30 mm)、硬度(50 × 30 × 30 mm)的PMMA试样。制备无添加剂PMMA作为试验对照。三种类型的力学试验;对试样进行了抗弯强度、断裂韧性和硬度测试。收集其抗折强度(MPa)、断裂韧性(MPa.m1/2)、硬度(VHN)记录值,制成表格并进行统计分析。采用单因素方差分析(ANOVA)和Tukey’s检验检验各组均数之间的显著性,当P值≤0.05时具有统计学意义。结果:在PMMA中加入氧化锆纳米填料,可显著提高PMMA的抗弯强度、断裂韧性和硬度。结论:在PMMA中添加氧化锆纳米填料,具有提高抗弯强度、断裂韧性和硬度的潜力,是一种可靠的义齿基托材料。根据本研究结果,当ZrO2浓度为7%wt时,复合材料的力学性能最佳。
{"title":"Effect of Zirconium Oxide Nano-Fillers Addition on the Flexural Strength, Fracture Toughness, and Hardness of Heat-Polymerized Acrylic Resin","authors":"Mohamed Ahmed, Mohamed I. Ebrahim","doi":"10.4236/WJNSE.2014.42008","DOIUrl":"https://doi.org/10.4236/WJNSE.2014.42008","url":null,"abstract":"Purpose: The mechanical strength of polymethyl methacrylate (PMMA) remains far from ideal for maintaining the longevity of denture. The purpose of this study was to evaluate the effect of Zirconium oxide (ZrO2) nanofillers powder with different concentration (1.5%, 3%, 5% and 7%) on the flexural strength, fracture toughness, and hardness of heat-polymerized acrylic resin. Materials and methods: Zirconium oxide powders with different concentrations (1.5%, 3%, 5% and 7%) were incorporated into heat-cure acrylic resin (PMMA) and processed with optimal condition (2.5:1 Powder/monomer ratio, conventional packing method and water bath curing for 2 hours at 95。C) to fabricate test specimens of PMMA of dimensions (50 × 30 × 30 mm) for the flexural strength, fracture toughness, and (50 × 30 × 30 mm) were fabricated for measuring hardness. PMMA without additives was prepared as a test control. Three types of mechanical tests; flexural strength, fracture toughness and hardness were carried out on the samples. The recorded values of flexural strength in (MPa), fracture toughness in (MPa.m1/2), and hardness (VHN) were collected, tabulated and statistically analyzed. One way analysis of variance (ANOVA) and Tukey’s tests were used for testing the significance between the means of tested groups which are statistically significant when the P value ≤ 0.05. Results: Addition of Zirconium oxide nanofillers to PMMA significantly increased the flexural strength, fracture toughness and hardness. Conclusion: These results indicate that Zirconium oxide nanofillers added to PMMA has a potential as a reliable denture base material with increased flexural strength, fracture toughness, and hardness. According to the results of the present study, the best mechanical properties were achieved by adding 7%wt ZrO2 concentration.","PeriodicalId":66816,"journal":{"name":"纳米科学与工程(英文)","volume":"4 1","pages":"50-57"},"PeriodicalIF":0.0,"publicationDate":"2014-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70878481","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 117
Synthesis and Characterization of Some Selenium Nanometric Compounds: Spectroscopic, Biological and Antioxidant Assessments 一些硒纳米化合物的合成与表征:光谱、生物学和抗氧化评价
Pub Date : 2014-05-09 DOI: 10.4236/WJNSE.2014.42009
A. Atta, A. El-Shenawy, Fathy A. Koura, M. Refat
Selenium (IV) vitamin A complex as antioxidant drug design was prepared and characterized by microanalysis, conductance, infrared spectra, Raman laser spectra, 1HNMR spectra, scanning electron microscopy (SEM), X-ray powder diffraction (XRD) and thermogravimetric (TG/DTG and DTA) tool of analyses. Vitamin A chelate was coordinated as a mono-dentate ligand through the oxygen atom of –OH hydroxyl group. Thermal degradation analyses discussed the removal of terminal methyl molecules in the first and second decomposition stage while the organic ligand moieties existed in the third and subsequence steps. The Se (IV) complex in comparable with free vitamin A ligand has been assessed against some kinds of bacteria and fungi which gave a significant inhibition. The surface morphology and nano scale size of selenium metal and its vitamin complex were proved. The activation energy and other thermodynamic parameters (ΔH*, ΔS* and ΔG*) of Se (IV) complex were calculated using Coats-Redfern and Horowitz-Metzger equations.
采用微量分析、电导、红外光谱、拉曼激光光谱、1HNMR光谱、扫描电镜(SEM)、x射线粉末衍射(XRD)和热重(TG/DTG和DTA)分析工具对硒(IV)维生素A配合物作为抗氧化药物进行了设计和表征。维生素A螯合物通过-OH羟基的氧原子作为单齿配体进行配位。热降解分析讨论了在第一和第二分解阶段去除末端甲基分子,而有机配体部分存在于第三和随后的步骤。与游离维生素A配体比较,硒(IV)配合物对某些细菌和真菌有明显的抑制作用。对金属硒及其维生素络合物的表面形貌和纳米尺度进行了验证。利用Coats-Redfern方程和Horowitz-Metzger方程计算Se (IV)配合物的活化能和其他热力学参数ΔH*, ΔS*和ΔG*。
{"title":"Synthesis and Characterization of Some Selenium Nanometric Compounds: Spectroscopic, Biological and Antioxidant Assessments","authors":"A. Atta, A. El-Shenawy, Fathy A. Koura, M. Refat","doi":"10.4236/WJNSE.2014.42009","DOIUrl":"https://doi.org/10.4236/WJNSE.2014.42009","url":null,"abstract":"Selenium (IV) vitamin A complex as antioxidant drug design was prepared and characterized by microanalysis, conductance, infrared spectra, Raman laser spectra, 1HNMR spectra, scanning electron microscopy (SEM), X-ray powder diffraction (XRD) and thermogravimetric (TG/DTG and DTA) tool of analyses. Vitamin A chelate was coordinated as a mono-dentate ligand through the oxygen atom of –OH hydroxyl group. Thermal degradation analyses discussed the removal of terminal methyl molecules in the first and second decomposition stage while the organic ligand moieties existed in the third and subsequence steps. The Se (IV) complex in comparable with free vitamin A ligand has been assessed against some kinds of bacteria and fungi which gave a significant inhibition. The surface morphology and nano scale size of selenium metal and its vitamin complex were proved. The activation energy and other thermodynamic parameters (ΔH*, ΔS* and ΔG*) of Se (IV) complex were calculated using Coats-Redfern and Horowitz-Metzger equations.","PeriodicalId":66816,"journal":{"name":"纳米科学与工程(英文)","volume":"4 1","pages":"58-69"},"PeriodicalIF":0.0,"publicationDate":"2014-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70878140","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 14
Surface Effect of Silica Nano-Particles with Different Size on Thermotropic Liquid Crystalline Polyester Composites 不同粒径纳米二氧化硅在热致液晶聚酯复合材料上的表面效应
Pub Date : 2014-05-09 DOI: 10.4236/WJNSE.2014.42006
Hiroki Fukatsu, Masaaki Kuno, Y. Matsuda, S. Tasaka
Interface properties of nano-silica/thermotropic liquid crystalline polyesters (TLCP) composites were investigated by X-ray diffraction analysis and differential scanning calorimetory. The crystallinity of TLCP in the composites drastically decreased with an increase of nano-silica content, depending on the surface area of the silica particles. Little size effects (40 - 400 nm) in the particles and strong interaction between silica surface and the C=O moieties of TLCP were observed by IR analysis. The glass transition temperature of TLCP (。C higher than that in bulk.
采用x射线衍射分析和差示扫描量热法研究了纳米二氧化硅/热致液晶聚酯(TLCP)复合材料的界面性能。随着纳米二氧化硅含量的增加,复合材料中TLCP的结晶度急剧下降,这取决于二氧化硅颗粒的表面积。红外光谱分析发现,在40 ~ 400 nm范围内,TLCP的粒径效应很小,而二氧化硅表面与TLCP的C=O基团之间存在很强的相互作用。TLCP的玻璃化转变温度。C比散装高。
{"title":"Surface Effect of Silica Nano-Particles with Different Size on Thermotropic Liquid Crystalline Polyester Composites","authors":"Hiroki Fukatsu, Masaaki Kuno, Y. Matsuda, S. Tasaka","doi":"10.4236/WJNSE.2014.42006","DOIUrl":"https://doi.org/10.4236/WJNSE.2014.42006","url":null,"abstract":"Interface properties of nano-silica/thermotropic liquid crystalline polyesters (TLCP) composites were investigated by X-ray diffraction analysis and differential scanning calorimetory. The crystallinity of TLCP in the composites drastically decreased with an increase of nano-silica content, depending on the surface area of the silica particles. Little size effects (40 - 400 nm) in the particles and strong interaction between silica surface and the C=O moieties of TLCP were observed by IR analysis. The glass transition temperature of TLCP (。C higher than that in bulk.","PeriodicalId":66816,"journal":{"name":"纳米科学与工程(英文)","volume":"4 1","pages":"35-41"},"PeriodicalIF":0.0,"publicationDate":"2014-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70878246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 7
Application of the Level Set Method in Three-Dimensional Simulation of the Roughening and Smoothing of Substrates in Nanotechnologies 水平集方法在纳米基材粗化平滑三维模拟中的应用
Pub Date : 2014-05-09 DOI: 10.4236/WJNSE.2014.42011
B. Radjenovic, M. Radmilović-Radjenović
This paper contains results of the comprehensive studies of the effect of the isotropic etching mode on roughening of the nanocomposite materials and on smoothing of the roughed nanostructure made of homogeneous materials. Three-dimensional simulation results obtained illustrate the influence of the isotropic etch process on dynamics of the roughening and smoothing of the surfaces, indicating the opposite effects of the same etch process on the surfaces made of different materials. It was shown that root mean square roughness obeys simple scaling laws during both roughening and smoothing processes. The exponential time dependences of the rms roughness have been determined.
本文综合研究了各向同性刻蚀方式对纳米复合材料的粗化和均匀材料制成的粗糙纳米结构的平滑的影响。三维仿真结果表明,各向同性蚀刻工艺对表面粗糙度和光滑动力学的影响,表明相同的蚀刻工艺对不同材料表面的影响相反。结果表明,在粗化和平滑过程中,均方根粗糙度都遵循简单的标度规律。确定了均方根粗糙度的指数时间依赖性。
{"title":"Application of the Level Set Method in Three-Dimensional Simulation of the Roughening and Smoothing of Substrates in Nanotechnologies","authors":"B. Radjenovic, M. Radmilović-Radjenović","doi":"10.4236/WJNSE.2014.42011","DOIUrl":"https://doi.org/10.4236/WJNSE.2014.42011","url":null,"abstract":"This paper contains results of the comprehensive studies of the effect of the isotropic etching mode on roughening of the nanocomposite materials and on smoothing of the roughed nanostructure made of homogeneous materials. Three-dimensional simulation results obtained illustrate the influence of the isotropic etch process on dynamics of the roughening and smoothing of the surfaces, indicating the opposite effects of the same etch process on the surfaces made of different materials. It was shown that root mean square roughness obeys simple scaling laws during both roughening and smoothing processes. The exponential time dependences of the rms roughness have been determined.","PeriodicalId":66816,"journal":{"name":"纳米科学与工程(英文)","volume":"2014 1","pages":"84-89"},"PeriodicalIF":0.0,"publicationDate":"2014-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70878885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Nano-Scale Modelling and Simulation of Metal Wiredrawing by Using Molecular Dynamics Method 基于分子动力学方法的金属拉丝纳米尺度建模与模拟
Pub Date : 2014-05-09 DOI: 10.4236/WJNSE.2014.42010
K. Saitoh, Y. Sameshima, S. Daira
In this paper, molecular dynamics (MD) simulations of nano-sized wiredrawing are performed. The wiredrawing is a traditional plastic working method, but there has not been any insight to develop it in a nano-sized scale. Therefore, to materialize the concept of the nano-sized wiredrawing, a numerical modelling is pursued at first in this paper, and the interatomic potential, a crystalline orientation, the drawing condition realized by a die geometry are thoroughly investigated. In particular, to reduce the friction between a wire and a die, a simple friction model for the MD analysis is newly proposed, where the interatomic interaction is adequately modified by a single factor ω. Then, the fruitful results are obtained by using ω = 0.1. We checked the availability of such nano-sized MD simulation by constructing a two-dimensional wiredrawing model, at first. The analysis of atomic stress during drawing is also assessed. It is useful to use invariant of the atomic stress tensor, such as hydrostatic stress (average stress, σm) or von Mises equivalent stress (σeq). The former is related to the phase transformation from the body-centered-cubic (bcc) structure to the face-centered-cubic (fcc) one, which is found in the present MD simulation. It is observed that an initial α-iron crystal with bcc structure changes partially into the fcc phase. It is recognized that the phase transformation is caused by the positive hydrostatic stress values, which is occurring especially inside the die region. We observed that a lot of dislocation core structures occur in wiredrawing process and their existence and evolution are well related to the equivalent stress values.
本文对纳米拉丝过程进行了分子动力学模拟。拉丝是一种传统的塑料加工方法,但目前还没有将其发展到纳米级。因此,为了实现纳米拉丝的概念,本文首先进行了数值模拟,并对原子间电位、晶体取向、模具几何形状实现的拉丝条件进行了深入研究。特别是,为了减少金属丝与模具之间的摩擦,本文提出了一种简单的摩擦模型,其中原子间的相互作用被单因素ω充分修正。然后,采用ω = 0.1,得到了较好的结果。我们首先通过构建二维拉丝模型来验证这种纳米尺寸MD模拟的有效性。并对拉伸过程中的原子应力分析进行了评价。使用原子应力张量的不变量是有用的,例如静水应力(平均应力,σm)或冯米塞斯等效应力(σeq)。前者与体心立方(bcc)结构向面心立方(fcc)结构的相变有关,这是在本MD模拟中发现的。观察到初始具有bcc结构的α-铁晶体部分转变为fcc相。认识到相变是由正流体静力应力值引起的,特别是在模具区域内发生。结果表明,在拉丝过程中出现了大量位错芯结构,其存在和演化与等效应力值密切相关。
{"title":"Nano-Scale Modelling and Simulation of Metal Wiredrawing by Using Molecular Dynamics Method","authors":"K. Saitoh, Y. Sameshima, S. Daira","doi":"10.4236/WJNSE.2014.42010","DOIUrl":"https://doi.org/10.4236/WJNSE.2014.42010","url":null,"abstract":"In this paper, molecular dynamics (MD) simulations of nano-sized wiredrawing are performed. The wiredrawing is a traditional plastic working method, but there has not been any insight to develop it in a nano-sized scale. Therefore, to materialize the concept of the nano-sized wiredrawing, a numerical modelling is pursued at first in this paper, and the interatomic potential, a crystalline orientation, the drawing condition realized by a die geometry are thoroughly investigated. In particular, to reduce the friction between a wire and a die, a simple friction model for the MD analysis is newly proposed, where the interatomic interaction is adequately modified by a single factor ω. Then, the fruitful results are obtained by using ω = 0.1. We checked the availability of such nano-sized MD simulation by constructing a two-dimensional wiredrawing model, at first. The analysis of atomic stress during drawing is also assessed. It is useful to use invariant of the atomic stress tensor, such as hydrostatic stress (average stress, σm) or von Mises equivalent stress (σeq). The former is related to the phase transformation from the body-centered-cubic (bcc) structure to the face-centered-cubic (fcc) one, which is found in the present MD simulation. It is observed that an initial α-iron crystal with bcc structure changes partially into the fcc phase. It is recognized that the phase transformation is caused by the positive hydrostatic stress values, which is occurring especially inside the die region. We observed that a lot of dislocation core structures occur in wiredrawing process and their existence and evolution are well related to the equivalent stress values.","PeriodicalId":66816,"journal":{"name":"纳米科学与工程(英文)","volume":"4 1","pages":"70-83"},"PeriodicalIF":0.0,"publicationDate":"2014-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70878839","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
The Role of Sputtering Current on the Optical and Electrical Properties of Si-C Junction 溅射电流对Si-C结光电性能的影响
Pub Date : 2014-05-09 DOI: 10.4236/WJNSE.2014.42012
M. Uonis, B. M. Mustafa, A. Ezzat
The effect of sputtering current that flow in a carbon rod on the structural and transport properties of Si-C junction is studied. Si-C junction is fabricated by plasma sputtering in Argon gas atmosphere without catalysts with thickness of 20, 40 and 60 nm. Images of the specimen by scanning electron microscope (SEM) and atomic force microscope (AFM) show that the carbon layer is as carbon nanotubes with diameters about 20 - 30 nm. X-ray and Raman spectrums show peak characteristics of the carbon nanotubes, the G and D bands appear for all thicknesses indicating free of defect carbon nanotubes. Two parameters about the thickness of the carbon layer and the sputtering current for different thicknesses and currents were studied. Nanotubes evidence was clear. We noticed that the sputtering current and thickness of layers affect the structure of CNT layer leading to the formation of grains. Increasing plasma current led to decrease grain formation however increasing thickness ends to increase grain size; moreover it led to amorphous structure formation and this was proved through X-ray, Raman spectra and AFM images.
研究了在碳棒中溅射电流对硅碳结结构和输运性能的影响。采用等离子溅射法制备了厚度分别为20nm、40nm和60nm的Si-C结。通过扫描电镜(SEM)和原子力显微镜(AFM)对样品进行观察,发现碳层呈碳纳米管状,直径约为20 ~ 30 nm。x射线和拉曼光谱显示出碳纳米管的峰值特征,所有厚度的碳纳米管都出现G带和D带,表明碳纳米管没有缺陷。研究了不同厚度和电流下碳层厚度和溅射电流的两个参数。纳米管的证据很清楚。我们注意到溅射电流和层厚度会影响碳纳米管层的结构,从而导致颗粒的形成。等离子体电流增大导致晶粒形成减少,而厚度增大导致晶粒尺寸增大;并通过x射线、拉曼光谱和原子力显微镜图像证明了这一点。
{"title":"The Role of Sputtering Current on the Optical and Electrical Properties of Si-C Junction","authors":"M. Uonis, B. M. Mustafa, A. Ezzat","doi":"10.4236/WJNSE.2014.42012","DOIUrl":"https://doi.org/10.4236/WJNSE.2014.42012","url":null,"abstract":"The effect of sputtering current that flow in a carbon rod on the structural and transport properties of Si-C junction is studied. Si-C junction is fabricated by plasma sputtering in Argon gas atmosphere without catalysts with thickness of 20, 40 and 60 nm. Images of the specimen by scanning electron microscope (SEM) and atomic force microscope (AFM) show that the carbon layer is as carbon nanotubes with diameters about 20 - 30 nm. X-ray and Raman spectrums show peak characteristics of the carbon nanotubes, the G and D bands appear for all thicknesses indicating free of defect carbon nanotubes. Two parameters about the thickness of the carbon layer and the sputtering current for different thicknesses and currents were studied. Nanotubes evidence was clear. We noticed that the sputtering current and thickness of layers affect the structure of CNT layer leading to the formation of grains. Increasing plasma current led to decrease grain formation however increasing thickness ends to increase grain size; moreover it led to amorphous structure formation and this was proved through X-ray, Raman spectra and AFM images.","PeriodicalId":66816,"journal":{"name":"纳米科学与工程(英文)","volume":"4 1","pages":"90-96"},"PeriodicalIF":0.0,"publicationDate":"2014-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70878933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
X-Ray Analysis by Williamson-Hall and Size-Strain Plot Methods of ZnO Nanoparticles with Fuel Variation 随燃料变化的ZnO纳米颗粒的Williamson-Hall和尺寸-应变图x射线分析
Pub Date : 2014-02-27 DOI: 10.4236/WJNSE.2014.41004
Y. Prabhu, K. Rao, V. Kumar, B. S. Kumari
In this paper, a simple and facile surfactant assisted combustion synthesis is reported for the ZnO nanoparticles. The synthesis of ZnO-NPs has been done with the assistance of non-ionic surfactant TWEEN 80. The effect of fuel variations and comparative study of fuel urea and glycine have been studied by using characterization techniques like X-ray diffraction (XRD), transmission electron microscope (TEM) and particle size analyzer. From XRD, it indicates the presence of hexagonal wurtzite structure for ZnO-NPs. Using X-ray broadening, crystallite sizes and lattice strain on the peak broadening of ZnO-NPs were studied by using Williamson-Hall (W-H) analysis and size-strain plot. Strain, stress and energy density parameters were calculated for the XRD peaks of all the samples using (UDM), uniform stress deformation model (USDM), uniform deformation energy density model (UDEDM) and by the size-strain plot method (SSP). The results of mean particle size showed an inter correlation with W-H analysis, SSP, particle analyzer and TEM results.
本文报道了一种简单易行的表面活性剂辅助燃烧合成ZnO纳米颗粒的方法。在非离子表面活性剂TWEEN 80的辅助下合成了ZnO-NPs。采用x射线衍射(XRD)、透射电镜(TEM)、粒度分析仪等表征技术,对燃料变化的影响以及燃料尿素和甘氨酸的对比研究进行了研究。XRD分析表明ZnO-NPs具有六方纤锌矿结构。采用x射线展宽方法,采用Williamson-Hall (W-H)分析和尺寸-应变图研究了ZnO-NPs的晶体尺寸和晶格应变对峰展宽的影响。采用(UDM)、均匀应力变形模型(USDM)、均匀变形能量密度模型(UDEDM)和尺寸-应变图法(SSP)计算了所有样品的XRD峰的应变、应力和能量密度参数。平均粒径与W-H分析、SSP分析、颗粒分析仪和TEM分析结果呈显著相关。
{"title":"X-Ray Analysis by Williamson-Hall and Size-Strain Plot Methods of ZnO Nanoparticles with Fuel Variation","authors":"Y. Prabhu, K. Rao, V. Kumar, B. S. Kumari","doi":"10.4236/WJNSE.2014.41004","DOIUrl":"https://doi.org/10.4236/WJNSE.2014.41004","url":null,"abstract":"In this paper, a simple and facile surfactant assisted combustion synthesis is reported for the ZnO nanoparticles. The synthesis of ZnO-NPs has been done with the assistance of non-ionic surfactant TWEEN 80. The effect of fuel variations and comparative study of fuel urea and glycine have been studied by using characterization techniques like X-ray diffraction (XRD), transmission electron microscope (TEM) and particle size analyzer. From XRD, it indicates the presence of hexagonal wurtzite structure for ZnO-NPs. Using X-ray broadening, crystallite sizes and lattice strain on the peak broadening of ZnO-NPs were studied by using Williamson-Hall (W-H) analysis and size-strain plot. Strain, stress and energy density parameters were calculated for the XRD peaks of all the samples using (UDM), uniform stress deformation model (USDM), uniform deformation energy density model (UDEDM) and by the size-strain plot method (SSP). The results of mean particle size showed an inter correlation with W-H analysis, SSP, particle analyzer and TEM results.","PeriodicalId":66816,"journal":{"name":"纳米科学与工程(英文)","volume":"4 1","pages":"21-28"},"PeriodicalIF":0.0,"publicationDate":"2014-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70878056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 491
High Performance Polymer Light-Emitting Devices 高性能聚合物发光器件
Pub Date : 2014-02-27 DOI: 10.4236/WJNSE.2014.41003
V. Jogi
In order to improve the performance of polymer light-emitting devices, driving voltages, current efficiency, luminance and power efficiency of different cathode metals such as Ca/Al, CsF/Al, LiF/Al and LiF/Ca/Ag were compared. The results show that cathode metals CsF/Al contain the highest current efficiency, maximum luminance and power efficiency. Therefore, we can choose the CsF/Al to be the cathode for improving the performance of polymer light-emitting devices.
为了提高聚合物发光器件的性能,比较了不同阴极金属Ca/Al、CsF/Al、LiF/Al和LiF/Ca/Ag的驱动电压、电流效率、亮度和功率效率。结果表明,阴极金属CsF/Al具有最高的电流效率、最大的亮度和功率效率。因此,我们可以选择CsF/Al作为阴极来提高聚合物发光器件的性能。
{"title":"High Performance Polymer Light-Emitting Devices","authors":"V. Jogi","doi":"10.4236/WJNSE.2014.41003","DOIUrl":"https://doi.org/10.4236/WJNSE.2014.41003","url":null,"abstract":"In order to improve the performance of polymer light-emitting devices, driving voltages, current efficiency, luminance and power efficiency of different cathode metals such as Ca/Al, CsF/Al, LiF/Al and LiF/Ca/Ag were compared. The results show that cathode metals CsF/Al contain the highest current efficiency, maximum luminance and power efficiency. Therefore, we can choose the CsF/Al to be the cathode for improving the performance of polymer light-emitting devices.","PeriodicalId":66816,"journal":{"name":"纳米科学与工程(英文)","volume":"4 1","pages":"16-20"},"PeriodicalIF":0.0,"publicationDate":"2014-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70878392","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
期刊
纳米科学与工程(英文)
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1