Procedia Materials Science最新文献_第4页

Molecular Dynamics Simulations of Carbon Monoxide Self-diffusion in the Nanoporous of the Cu-BTC Cu-BTC纳米孔中一氧化碳自扩散的分子动力学模拟

Procedia Materials Science Pub Date : 2015-01-01 Epub Date: 2015-11-06 DOI: 10.1016/j.mspro.2015.11.043

F. Fallahi, H. Mohammadi-Manesh

{"title":"Molecular Dynamics Simulations of Carbon Monoxide Self-diffusion in the Nanoporous of the Cu-BTC","authors":"F. Fallahi, H. Mohammadi-Manesh","doi":"10.1016/j.mspro.2015.11.043","DOIUrl":"10.1016/j.mspro.2015.11.043","url":null,"abstract":"<div><p>In this study, the self-diffusion coefficients of carbon monoxide in the Cu-BTC nanoporous have been studied by molecular dynamics simulation. Metal-organic framework (MOF) materials pose an interesting substitute to more traditional nanoporous materials for a variety of separation processes. Separation processes including nanoporous materials can be controlled by two factors: diffusive transport rates and adsorption equilibrium. Adsorption equilibrium has been studied for some of gases in MOFs, but almost nothing is about molecular diffusion rates in MOFs. One of the known MOF is Cu-BTC that is formed of copper as metal center and benzene-1, 3, 5–tricarboxylate as linker molecule. The MD simulations have been carried out in the NVT and NVE ensemble. For simulation equilibration of the system at the desired temperature, an NVT simulation is used and for computing the self-diffusion coefficient, the ensemble is switched to NVE. The simulations have been performed at 100, 150, 200, 250, 298, 350, 400, 450 and 500K with loading of 40 guest molecules per unit cell. The Mean square displacement, self-diffusion coefficient and activation energy have been calculated in total and in the X, Y and Z direction. The calculated MSD for the center of mass of the carbon monoxide molecules in the X, Y and Z-directions shows that the motion of carbon monoxide is homogeneous in the Cu-BTC and there is isotropic translational diffusion for carbon monoxide in the Cu-BTC. The calculated self-diffusion coefficients increase as temperature is increased. We use the Arrhenius equation to calculate the activation energy. The calculated activation energy is 4.43kJ.mole<sup>-1</sup>.</p></div>","PeriodicalId":101041,"journal":{"name":"Procedia Materials Science","volume":"11 ","pages":"Pages 449-453"},"PeriodicalIF":0.0,"publicationDate":"2015-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.mspro.2015.11.043","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87901684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Reduction of Graphene Oxide via Modified Hydrothermal Method 改性水热法还原氧化石墨烯

Procedia Materials Science Pub Date : 2015-01-01 Epub Date: 2015-11-06 DOI: 10.1016/j.mspro.2015.11.104

M. Ghorbani , H. Abdizadeh , M.R. Golobostanfard

{"title":"Reduction of Graphene Oxide via Modified Hydrothermal Method","authors":"M. Ghorbani , H. Abdizadeh , M.R. Golobostanfard","doi":"10.1016/j.mspro.2015.11.104","DOIUrl":"10.1016/j.mspro.2015.11.104","url":null,"abstract":"<div><p>The chemical reduction of graphene oxide (GO) typically involves highly toxic reducing agents that are harmful to human health and environment. Moreover, complicated surface modification is often needed to avoid aggregation of the reduced GO during reduction process. In this paper, GO was synthesized by modified Hummer's method. Modified hydrothermal method was utilized to prepare reduced GO in pH value of 11 adjusted by NaOH at 140°C for 6h under continuous stirring. FTIR, Raman, SEM and XRD analyses are performed, which reveal that the labile oxygen functional groups are progressively eliminated, thereby partially restoring the π-conjugated network. Raman spectra show G to D band progression. Furthermore, XRD results confirm proper GO reduction. Carbonyl, carboxyl, ether, and phenolic groups are found to be thermally stable, which hinders complete deoxygenation of GO and makes their dispersion in water stable. In modified hydrothermal method, pressure can be controlled efficiently and temperature is lower than simple hydrothermal method. Also, the final product has homogenous structure, thus facilitating the use of graphene-based materials for large-scale applications.</p></div>","PeriodicalId":101041,"journal":{"name":"Procedia Materials Science","volume":"11 ","pages":"Pages 326-330"},"PeriodicalIF":0.0,"publicationDate":"2015-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.mspro.2015.11.104","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80749660","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 66

Electrospun Nanofibers of Conducting Polyaniline/Al-SnO2 Composites for Hydrogen Sensing Applications 导电聚苯胺/Al-SnO2复合材料的电纺丝纳米纤维氢传感应用☆

Procedia Materials Science Pub Date : 2015-01-01 Epub Date: 2015-08-06 DOI: 10.1016/j.mspro.2015.06.040

Hemlata J. Sharma, Dipti V. Jamkar, Subhash B. Kondawar

{"title":"Electrospun Nanofibers of Conducting Polyaniline/Al-SnO2 Composites for Hydrogen Sensing Applications","authors":"Hemlata J. Sharma, Dipti V. Jamkar, Subhash B. Kondawar","doi":"10.1016/j.mspro.2015.06.040","DOIUrl":"10.1016/j.mspro.2015.06.040","url":null,"abstract":"<div><p>In this paper, we report the synthesis and characterization of composites of polyaniline and aluminum doped tin oxide (Al-SnO<sub>2</sub>/PANI) nanofibers for hydrogen gas sensing application. Al-SnO<sub>2</sub>/PANI composite nanofibers have been fabricated via electrospinning technique and subsequent calcination procedure. The as-prepared Al-SnO<sub>2</sub>/PANI composite nanofibers were investigated for structural characterizations by means of SEM, FTIR, UV-VIS and XRD. SEM revealed the nanofibers with the diameter around 200-300nm formed a non-woven material with highly porous and agglomerated structure. FTIR and UV-VIS spectra revealed the possible incorporation of Al-SnO<sub>2</sub> in PANI and confirmed the uniform attachment of PANI on the surface of Al-SnO<sub>2</sub> nanostructures. XRD showed peak broadening and the peak positions shift from standard values, indicating presence of aluminum doped tin oxide in nanoparticles form in the polyaniline (PANI) matrix. On exposure to hydrogen gas (1000ppm), it was found that the nanofibers of Al-SnO<sub>2</sub>/PANI composite showed high sensitivity at 48 <sup>o</sup>C with relatively faster response/recovery as compared to pure SnO<sub>2</sub> and Al doped SnO<sub>2</sub> nanofibers.</p></div>","PeriodicalId":101041,"journal":{"name":"Procedia Materials Science","volume":"10 ","pages":"Pages 186-194"},"PeriodicalIF":0.0,"publicationDate":"2015-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.mspro.2015.06.040","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85408201","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 27

Evaluation of Mechanical Properties and Structure of 1100-Al Reinforced with Zro2 Nano-particles via Accumulatively Roll-bonded Zro2纳米颗粒累积滚接增强1100-Al的力学性能和结构评价

Procedia Materials Science Pub Date : 2015-01-01 Epub Date: 2015-11-06 DOI: 10.1016/j.mspro.2015.11.094

A. Salimi, E. Borhani, E. Emadoddin

引用次数: 22

Component Replication Using 3D Printing Technology 使用3D打印技术的组件复制

Procedia Materials Science Pub Date : 2015-01-01 Epub Date: 2015-08-06 DOI: 10.1016/j.mspro.2015.06.049

B. Satyanarayana Dr. , Kode Jaya Prakash

引用次数: 30

Effect of Blast Furnace Slag on Mechanical Properties of Glass Fiber Polymer Composites 高炉渣对玻璃纤维聚合物复合材料力学性能的影响

Procedia Materials Science Pub Date : 2015-01-01 Epub Date: 2015-08-06 DOI: 10.1016/j.mspro.2015.06.045

A.V. Pradeep

引用次数: 11

ZnO Nanorods Array Synthesized by Chemical Bath Deposition: Effect of Seed Layer Sol Concentration 化学浴沉积法制备ZnO纳米棒阵列:种子层溶胶浓度的影响

Procedia Materials Science Pub Date : 2015-01-01 Epub Date: 2015-11-06 DOI: 10.1016/j.mspro.2015.11.124

E. Pourshaban , H. Abdizadeh , M.R. Golobostanfard

{"title":"ZnO Nanorods Array Synthesized by Chemical Bath Deposition: Effect of Seed Layer Sol Concentration","authors":"E. Pourshaban , H. Abdizadeh , M.R. Golobostanfard","doi":"10.1016/j.mspro.2015.11.124","DOIUrl":"10.1016/j.mspro.2015.11.124","url":null,"abstract":"<div><p>One-dimensional Zinc oxide is among the most promising nanostructures due to their exceptional properties in wide range of applications such as electronic, optoelectronic, electrochemical, and electromechanical devices. The ZnO nanorods are synthesized by the means of chemical bath deposition. Among all of the parameters affecting chemical bath deposition method, the seed layer properties are vitally important to control the structural, morphological, and optical features of the ZnO nanorods. In this study the effect of seed layer sol concentration is investigated. Zinc acetate dihydrate (ZAD) as precursor, triethylamine as an additive, and 1-propanol as an alcoholic solvent are used to provide the sol to synthesize the seed layers. X-ray diffraction patterns show that all the ZnO seed layers and nanorods have hexagonal wurtzite structure. The preferred orientation along (002) polar surface is enhanced by increasing the ZAD concentration. Field emission scanning electron microscope images show that the morphological properties of ZnO nanorods are strongly depended on the seed layer sol concentration. As the ZAD concentration increases, the alignment of ZnO nanorods is enhanced. Furthermore, the diffuse reflectance spectroscopy analysis shows that the transmittance of nanorods is decreased by increasing the density of the ZnO nanorods.</p></div>","PeriodicalId":101041,"journal":{"name":"Procedia Materials Science","volume":"11 ","pages":"Pages 352-358"},"PeriodicalIF":0.0,"publicationDate":"2015-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.mspro.2015.11.124","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87491905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 29

Microwave Assisted Synthesis of ZnO Tridimensional Nanostructures 微波辅助合成ZnO三维纳米结构

Procedia Materials Science Pub Date : 2015-01-01 Epub Date: 2015-07-02 DOI: 10.1016/j.mspro.2015.04.106

G. Barreto , G. Morales , A. Cañizo , N. Eyler

引用次数: 9

Experimental Investigation of Jute FiberReinforcedNano Clay Composite 黄麻纤维增强纳米粘土复合材料的实验研究

Procedia Materials Science Pub Date : 2015-01-01 Epub Date: 2015-08-06 DOI: 10.1016/j.mspro.2015.06.046

K. Deepak, S.V. Prabhakar Vattikuti, B. Venkatesh

引用次数: 21

Influence of Metalworking Defect in Knee Cruciate Ligament Screws as a Possible Origin of Infections. 膝关节十字韧带螺钉金属加工缺陷对感染的影响。

Procedia Materials Science Pub Date : 2015-01-01 Epub Date: 2015-07-02 DOI: 10.1016/j.mspro.2015.05.029

Mario Spector , Guillermo García-Effron , Leandro E. Peretti

引用次数: 0