One-Pot Shear Synthesis of Gallium, Indium, and Indium–Bismuth Nanofluids: An Experimental and Computational Study

2013 ◽  
Vol 4 (4) ◽  
Author(s):  
Anne K. Starace ◽  
Joongoo Kang ◽  
Junyi Zhu ◽  
Judith C. Gomez ◽  
Greg C. Glatzmaier
Keyword(s):  
Oleic Acid ◽  
Density Functional ◽  
Computational Study ◽  
Xrd Analysis ◽  
X Ray Diffraction ◽  
One Pot ◽  
Heat Transfer Fluids ◽  
Transmission Electron ◽  
Alpha Olefin ◽  
One Step

Nanofluids are often proposed as advanced heat transfer fluids. In this work, using a one-step nanoemulsification method, we synthesize gallium, indium, and indium–bismuth nanofluids in poly-alpha-olefin (PAO). The size distributions of the resulting nanoparticles are analyzed using transmission electron microscopy (TEM). X-ray diffraction (XRD) analysis of the alloy nanoparticles indicates that their composition is the same as that of the bulk alloy. It was found that oleylamine stabilizes both gallium and indium particles in PAO, while oleic acid is effective for gallium particles only. The microscopic adsorption mechanism of surfactants on gallium and indium surfaces is investigated using density functional theory (DFT) to understand why oleylamine is effective for both metals while oleic acid is effective for gallium only.

scholarly journals Synthesis, Characterization, and Tribological Behavior of Oleic Acid Capped Graphene Oxide

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
Tiedan Chen ◽  
Yanqiu Xia ◽  
Zhengfeng Jia ◽  
Zhilu Liu ◽  
Haobo Zhang
Keyword(s):  
Graphene Oxide ◽  
Oleic Acid ◽  
Friction And Wear ◽  
Graphite Powder ◽  
X Ray Diffraction ◽  
Wear Properties ◽  
Transmission Electron ◽  
Alpha Olefin ◽  
Ir Transmission ◽  
Ft Ir

Graphene oxide (GO) nanosheets were prepared by modified Hummers and Offeman methods. Furthermore, oleic acid (OA) capped graphene oxide (OACGO) nanosheets were prepared and characterized by means of Fourier transform-infrared spectroscopy (FT-IR), transmission electron microscopy (TEM), and X-ray diffraction (XRD). At the same time, the friction and wear properties of OA capped graphite powder (OACG), OACGO, and oleic acid capped precipitate of graphite (OACPG) as additives in poly-alpha-olefin (PAO) were compared using four-ball tester and SRV-1 reciprocating ball-on-disc friction and wear tester. By the addition of OACGO to PAO, the antiwear ability was improved and the friction coefficient was decreased. Also, the tribological mechanism of the GO was investigated.

scholarly journals Exo⇔Endo Isomerism, MEP/DFT, XRD/HSA-Interactions of 2,5-Dimethoxybenzaldehyde: Thermal, 1BNA-Docking, Optical, and TD-DFT Studies

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5970
Author(s):  
Nabil Al-Zaqri ◽  
Mohammed Suleiman ◽  
Anas Al-Ali ◽  
Khaled Alkanad ◽  
Karthik Kumara ◽  
...  
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Structural Parameters ◽  
Population Analysis ◽  
Xrd Analysis ◽  
X Ray Diffraction ◽  
Optical Energy Gap ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Td Dft

The exo⇔endo isomerization of 2,5-dimethoxybenzaldehyde was theoretically studied by density functional theory (DFT) to examine its favored conformers via sp2–sp2 single rotation. Both isomers were docked against 1BNA DNA to elucidate their binding ability, and the DFT-computed structural parameters results were matched with the X-ray diffraction (XRD) crystallographic parameters. XRD analysis showed that the exo-isomer was structurally favored and was also considered as the kinetically preferred isomer, while several hydrogen-bonding interactions detected in the crystal lattice by XRD were in good agreement with the Hirshfeld surface analysis calculations. The molecular electrostatic potential, Mulliken and natural population analysis charges, frontier molecular orbitals (HOMO/LUMO), and global reactivity descriptors quantum parameters were also determined at the B3LYP/6-311G(d,p) level of theory. The computed electronic calculations, i.e., TD-SCF/DFT, B3LYP-IR, NMR-DB, and GIAO-NMR, were compared to the experimental UV–Vis., optical energy gap, FTIR, and 1H-NMR, respectively. The thermal behavior of 2,5-dimethoxybenzaldehyde was also evaluated in an open atmosphere by a thermogravimetric–derivative thermogravimetric analysis, indicating its stability up to 95 °C.

scholarly journals Microscopic study of zinc nanoparticles synthesised using thermosetting polymer

2019 ◽  
Vol 49 (1) ◽  
Author(s):  
Giriraj Tailor ◽  
Jyoti Chaudhay ◽  
Deepshikha Verma ◽  
Bhupendra Kr. Sarma
Keyword(s):  
Electron Microscope ◽  
Xrd Analysis ◽  
The Novel ◽  
X Ray Diffraction ◽  
Zinc Nanoparticles ◽  
Transmission Electron ◽  
Sem Study ◽  
Zinc Salts ◽  
Thermosetting Polymer ◽  
Low Crystalline

AbstractThe present study reports the novel synthesis of Zinc nanoparticles (Zn NPs) by thermal decomposition method and its characterisation by Scanning Electron Microscope (SEM), Transmission Electron Microscope (TEM), and X-ray Diffraction Measurements (XRD). Synthesis of Zn NPs was achieved by using thermosetting polymer and zinc salts as precursor. Zn NPs were obtained on calcination at 850 °C for 30 min. SEM study reveals that synthesized nanoparticles are spherical in shape. XRD analysis shows that the Zn NPs formed are low crystalline in nature.

Structural, Morphological, Magnetic and Self-Heating Studies of One-Step Polyol Synthesized Manganese Ferrite (MnFe2O4) Nanoparticles

2019 ◽  
Vol 19 (01) ◽  
pp. 1950003
Author(s):  
P. R. Ghutepatil ◽  
S. H. Pawar
Keyword(s):  
Room Temperature ◽  
Synthesis Method ◽  
Average Crystallite Size ◽  
Superparamagnetic Nanoparticles ◽  
Polyol Synthesis ◽  
X Ray Diffraction ◽  
Self Heating ◽  
Transmission Electron ◽  
One Step ◽  
Mnfe2o4 Nanoparticles

In this paper, uniform and superparamagnetic nanoparticles have been prepared using one-step polyol synthesis method. Structural, morphological and magnetic properties of obtained MnFe2O4 nanoparticles have been investigated by using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscope (FE-SEM), transmission electron microscopy (TEM), vibrating sample magnetometry (VSM) and thermogravimetric analysis (TGA) techniques. Structural investigation showed that the average crystallite size of obtained nanoparticles was about 10[Formula: see text]nm. Magnetic study revealed that the nanoparticles were superparamagnetic at room temperature with magnetization 67[Formula: see text]emu/g at room temperature. The self-heating characteristics of synthesized MnFe2O4 nanoparticles were studied by applying external AC magnetic field of 167.6 to 335.2[Formula: see text]Oe at a fixed frequency of 265[Formula: see text]kHz. The SAR values of MnFe2O4 nanoparticles were calculated for 2, 5, 10[Formula: see text]mg[Formula: see text]mL[Formula: see text] concentrations and it is observed that the threshold hyperthermia temperature is achieved for all concentrations.

One Step Synthesis and Characterization of Zirconia-Graphene Composites

2012 ◽  
Vol 600 ◽  
pp. 174-177 ◽  
Author(s):  
Jian Fei Xia ◽  
Zong Hua Wang ◽  
Yan Zhi Xia ◽  
Fei Fei Zhang ◽  
Fu Qiang Zhu ◽  
...  
Keyword(s):  
Synthesis And Characterization ◽  
Two Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Graphene Composite ◽  
Transmission Electron ◽  
One Step ◽  
Ft Ir ◽  
Xrd Techniques

Zirconia-graphene composite (ZrO2-G) has been successfully synthesized via decomposition of ZrOCl2•6H2O in a water-isopropanol system with dispersed graphene oxide (GO) utilizing Na2S as a precursor could enable the occurrence of the deposition of Zr4+ and the deoxygenation of GO at the same time. Transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FT-IR) and X-ray diffraction (XRD) techniques were used to characterize the samples. It was found that graphene were fully coated with ZrO2, and the ZrO2 existing in tetragonal phase, which resulted in the formation of two-dimensional composite.

scholarly journals Carbon-coated titania nanostructured particles: Continuous, one-step flame-synthesis

2003 ◽  
Vol 18 (11) ◽  
pp. 2670-2676 ◽  
Author(s):  
Hendrik K. Kammler ◽  
Sotiris E. Pratsinis
Keyword(s):  
Crystal Size ◽  
Nitrogen Adsorption ◽  
Titanium Tetraisopropoxide ◽  
X Ray Diffraction ◽  
Composite Powders ◽  
Nanostructured Particles ◽  
Carbon Particles ◽  
Transmission Electron ◽  
Carbon Coated ◽  
One Step

Concurrent synthesis of titania-carbon nanoparticles (up to 52 wt.% in C) was studied in a diffusion flame aerosol reactor by combustion of titanium tetraisopropoxide and acetylene. These graphitically layered carbon-coated titania particles were characterized by high-resolution transmission electron microscopy (HRTEM), with elemental mapping of C and Ti, x-ray diffraction (XRD), and nitrogen adsorption [Brunauer-Emmett-Teller (BET)]. The specific surface area of the powder was controlled by the acetylene flow rate from 29 to 62 m2/g as the rutile content decreased from 68 to 17 wt.%. Light blue titania suboxides formed at low acetylene flow rates. The average XRD crystal size of TiO2 decreased steadily with increasing carbon content of the composite powders, while the average BET primary particle size calculated from nitrogen adsorption decreased first and then approached a constant value. The latter is attributed to the formation of individual carbon particles next to carbon-coated titania particles as observed by HRTEM and electron spectroscopic imaging.

scholarly journals Application of β-Phosphorylated Nitroethenes in [3+2] Cycloaddition Reactions Involving Benzonitrile N-Oxide in the Light of a DFT Computational Study

Organics ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 26-37
Author(s):  
Karolina Zawadzińska ◽  
Karolina Kula
Keyword(s):  
Density Functional ◽  
Reaction Path ◽  
Computational Study ◽  
Cyano Group ◽  
Cycloaddition Reactions ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Reaction Channels ◽  
One Step ◽  
Step Mechanism

The regiochemistry of [3+2] cycloaddition (32CA) processes between benzonitrile N-oxide 1 and β-phosphorylated analogues of nitroethenes 2a–c has been studied using the Density Functional Theory (DFT) at the M062X/6-31+G(d) theory level. The obtained results of reactivity indices show that benzonitrile N-oxide 1 can be classified both as a moderate electrophile and moderate nucleophile, while β-phosphorylated analogues of nitroethenes 2a–c can be classified as strong electrophiles and marginal nucleophiles. Moreover, the analysis of CDFT shows that for [3+2] cycloadditions with the participation of β-phosphorylatednitroethene 2a and β-phosphorylated α-cyanonitroethene 2b, the more favored reaction path forms 4-nitro-substituted Δ2-isoxazolines 3a–b, while for a reaction with β-phosphorylated β-cyanonitroethene 2c, the more favored path forms 5-nitro-substituted Δ2-isoxazoline 4c. This is due to the presence of a cyano group in the alkene. The CDFT study correlates well with the analysis of the kinetic description of the considered reaction channels. Moreover, DFT calculations have proven the clearly polar nature of all analyzed [3+2] cycloaddition reactions according to the polar one-step mechanism.

One-Step Hydrothermal Synthesis of Bi2S3-TiO2-RGO Composites with Enhanced Visible Light Photocatalytic Activities

NANO ◽  
2018 ◽  
Vol 13 (05) ◽  
pp. 1850051 ◽  
Author(s):  
Yanan Li ◽  
Zhongmin Liu ◽  
Yaru Li ◽  
Yongchuan Wu ◽  
Jitao Chen ◽  
...  
Keyword(s):  
Visible Light ◽  
Photocatalytic Degradation ◽  
Photogenerated Electron ◽  
X Ray Diffraction ◽  
Electron Hole ◽  
Photocatalytic Ability ◽  
Transmission Electron ◽  
Light Region ◽  
Infrared Spectrometer ◽  
One Step

The Bi2S3-TiO2-RGO composites were synthesized by a facile one-step hydrothermal method and applied for the photocatalytic degradation of Rhodamine B (Rh B) under the visible light. The Bi2S3-TiO2-RGO composites were characterized by transmission electron microscopy, X-ray diffraction, Raman and Fourier transform infrared spectrometer. The results indicated that the Bi2S3-TiO2-RGO composites were successfully prepared, and Ti-O-C and S-C bonds were existing among Bi2S3, TiO2 as well as RGO. Furthermore, the photocatalytic ability of Bi2S3-TiO2-RGO composites was excellent under visible light due to its responding to the whole visible light region, low recombination rate of photogenerated electron–hole pairs and relatively negative conduction band. Rh B photocatalytic degradation rate was 99.5% after 50[Formula: see text]min and still could reach 98.4% after five cycles. Finally, a formation mechanism as well as a photocatalytic mechanism of Bi2S3-TiO2-RGO composites were proposed based on the experimental results.

scholarly journals Low-temperature hydrothermal synthesis of hierarchical flower-like CuB2O4 superstructures

2020 ◽  
Vol 14 (2) ◽  
pp. 113-118
Author(s):  
Daniel Ursu ◽  
Anamaria Dabici ◽  
Marinela Miclau ◽  
Nicolae Miclau
Keyword(s):  
Thermal Stability ◽  
Low Temperature ◽  
Self Assembly ◽  
Hydrothermal Solution ◽  
Optical Measurements ◽  
Oriented Attachment ◽  
X Ray Diffraction ◽  
X Ray ◽  
Transmission Electron ◽  
One Step

We report for the first time the fabrication of hierarchical ordered superstructure CuB2O4 with flower-like morphology via a one-step, low temperature hydrothermal method. The tetragonal structure of CuB2O4 was determined by X-ray diffraction and high-resolution transmission electron microscopy. Optical measurements attested of the quality of the fabricated CuB2O4 and high temperature X-ray diffraction confirmed its thermal stability up to 600 ?C. The oriented attachment growth and the hierarchical self-assembly of micrometer-sized platelets producing hierarchical superstructures with flower-like morphology are designed by pH of the hydrothermal solution. The excellent band gap, high thermal stability and hierarchical structure of the CuB2O4 are promising for the photovoltaic and photocatalytic applications.

Hierarchical Nanostructured ZnO-CuO Nanocomposite and its Photocatalytic Activity

2015 ◽  
Vol 35 ◽  
pp. 21-26 ◽  
Author(s):  
Susmita Das ◽  
Vimal Chandra Srivastava
Keyword(s):  
Photocatalytic Activity ◽  
Pure Copper ◽  
Ultra Violet ◽  
Xrd Analysis ◽  
Sem Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ultra Violet Radiation ◽  
One Step ◽  
Uv Visible

Metal oxide nanocomposite (ZnO-CuO) was successfully synthesized by one step homogeneous coprecipitation method and further characterized by Fourier transform infrared spectroscopy (FTIR), scanning electron micrograph (SEM), X-ray diffraction analysis (XRD) and UV-visible diffuse reflectance spectra. XRD analysis exhibited presence of pure copper oxide and zinc oxide within the nanocomposite. SEM analysis indicated that the ZnO-CuO nanocomposite was consisted of flower shaped ZnO along with leaf shaped CuO. Photocatalytic activity of nanocomposite was evaluated in terms of degradation of methylene blue (MB) dye solution under ultra-violet radiation. Results showed that the photocatalytic efficiency of ZnO-CuO nanocomposite was higher than its individual pure oxides (ZnO or CuO).

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