Search results for: Mg/Al double-layered hydroxides functionalized biochars
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 330

Search results for: Mg/Al double-layered hydroxides functionalized biochars

150 Extraction of Polystyrene from Styrofoam Waste: Synthesis of Novel Chelating Resin for the Enrichment and Speciation of Cr(III)/Cr(vi) Ions in Industrial Effluents

Authors: Ali N. Siyal, Saima Q. Memon, Latif Elçi, Aydan Elçi

Abstract:

Polystyrene (PS) was extracted from Styrofoam (expanded polystyrene foam) waste, so called white pollutant. The PS was functionalized with N, N- Bis(2-aminobenzylidene)benzene-1,2-diamine (ABA) ligand through an azo spacer. The resin was characterized by FT-IR spectroscopy and elemental analysis. The PS-N=N-ABA resin was used for the enrichment and speciation of Cr(III)/Cr(VI) ions and total Cr determination in aqueous samples by Flame Atomic Absorption Spectrometry (FAAS). The separation of Cr(III)/Cr(VI) ions was achieved at pH 2. The recovery of Cr(VI) ions was achieved ≥ 95.0% at optimum parameters: pH 2; resin amount 300 mg; flow rates 2.0 mL min-1 of solution and 2.0 mL min-1 of eluent (2.0 mol L-1 HNO3). Total Cr was determined by oxidation of Cr(III) to Cr(VI) ions using H2O2. The limit of detection (LOD) and quantification (LOQ) of Cr(VI) were found to be 0.40 and 1.20 μg L-1, respectively with preconcentration factor of 250. Total saturation and breakthrough capacitates of the resin for Cr(IV) ions were found to be 0.181 and 0.531 mmol g-1, respectively. The proposed method was successfully applied for the preconcentration/speciation of Cr(III)/Cr(VI) ions and determination of total Cr in industrial effluents.

Keywords: styrofoam waste, polymeric resin, preconcentration, speciation, Cr(III)/Cr(VI) ions, FAAS

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149 Nanostructural Analysis of the Polylactic Acid (PLA) Fibers Functionalized by RF Plasma Treatment

Authors: J. H. O. Nascimento, F. R. Oliveira, K. K. O. S. Silva, J. Neves, V. Teixeira, J. Carneiro

Abstract:

These the aliphatic polyesters such as Polylactic Acid (PLA) in the form of fibers, nanofibers or plastic films, generally possess chemically inert surfaces, free porosity, and surface free energy (ΔG) lesser than 32 mN/m. It is therefore considered a low surface energy material, consequently has a low work of adhesion. For this reason, the products manufactured using these polymers are often subjected to surface treatments in order to change its physic-chemical surface, improving their wettability and the Work of Adhesion (WA). Plasma Radio Frequency low pressure (RF) treatment was performed in order to improve the Work of Adhesion (WA) on PLA fibers. Different parameters, such as, power, ratio of working gas (Argon/Oxygen) and treatment time were used to optimize the plasma conditions to modify the PLA surface properties. With plasma treatment, a significant increase in the work of adhesion on PLA fiber surface was observed. The analysis performed by XPS showed an increase in polar functional groups and the SEM and AFM image revealed a considerable increase in roughness.

Keywords: RF plasma, surface modification, PLA fabric, atomic force macroscopic, Nanotechnology

Procedia PDF Downloads 501
148 Low- and High-Temperature Methods of CNTs Synthesis for Medicine

Authors: Grzegorz Raniszewski, Zbigniew Kolacinski, Lukasz Szymanski, Slawomir Wiak, Lukasz Pietrzak, Dariusz Koza

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One of the most promising area for carbon nanotubes (CNTs) application is medicine. One of the most devastating diseases is cancer. Carbon nanotubes may be used as carriers of a slowly released drug. It is possible to use of electromagnetic waves to destroy cancer cells by the carbon nanotubes (CNTs). In our research we focused on thermal ablation by ferromagnetic carbon nanotubes (Fe-CNTs). In the cancer cell hyperthermia functionalized carbon nanotubes are exposed to radio frequency electromagnetic field. Properly functionalized Fe-CNTs join the cancer cells. Heat generated in nanoparticles connected to nanotubes warm up nanotubes and then the target tissue. When the temperature in tumor tissue exceeds 316 K the necrosis of cancer cells may be observed. Several techniques can be used for Fe-CNTs synthesis. In our work, we use high-temperature methods where arc-discharge is applied. Low-temperature systems are microwave plasma with assisted chemical vapor deposition (MPCVD) and hybrid physical-chemical vapor deposition (HPCVD). In the arc discharge system, the plasma reactor works with a pressure of He up to 0,5 atm. The electric arc burns between two graphite rods. Vapors of carbon move from the anode, through a short arc column and forms CNTs which can be collected either from the reactor walls or cathode deposit. This method is suitable for the production of multi-wall and single-wall CNTs. A disadvantage of high-temperature methods is a low purification, short length, random size and multi-directional distribution. In MPCVD system plasma is generated in waveguide connected to the microwave generator. Then containing carbon and ferromagnetic elements plasma flux go to the quartz tube. The additional resistance heating can be applied to increase the reaction effectiveness and efficiency. CNTs nucleation occurs on the quartz tube walls. It is also possible to use substrates to improve carbon nanotubes growth. HPCVD system involves both chemical decomposition of carbon containing gases and vaporization of a solid or liquid source of catalyst. In this system, a tube furnace is applied. A mixture of working and carbon-containing gases go through the quartz tube placed inside the furnace. As a catalyst ferrocene vapors can be used. Fe-CNTs may be collected then either from the quartz tube walls or on the substrates. Low-temperature methods are characterized by higher purity product. Moreover, carbon nanotubes from tested CVD systems were partially filled with the iron. Regardless of the method of Fe-CNTs synthesis the final product always needs to be purified for applications in medicine. The simplest method of purification is an oxidation of the amorphous carbon. Carbon nanotubes dedicated for cancer cell thermal ablation need to be additionally treated by acids for defects amplification on the CNTs surface what facilitates biofunctionalization. Application of ferromagnetic nanotubes for cancer treatment is a promising method of fighting with cancer for the next decade. Acknowledgment: The research work has been financed from the budget of science as a research project No. PBS2/A5/31/2013

Keywords: arc discharge, cancer, carbon nanotubes, CVD, thermal ablation

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147 Probing Neuron Mechanics with a Micropipette Force Sensor

Authors: Madeleine Anthonisen, M. Hussain Sangji, G. Monserratt Lopez-Ayon, Margaret Magdesian, Peter Grutter

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Advances in micromanipulation techniques and real-time particle tracking with nanometer resolution have enabled biological force measurements at scales relevant to neuron mechanics. An approach to precisely control and maneuver neurite-tethered polystyrene beads is presented. Analogous to an Atomic Force Microscope (AFM), this multi-purpose platform is a force sensor with imaging acquisition and manipulation capabilities. A mechanical probe composed of a micropipette with its tip fixed to a functionalized bead is used to incite the formation of a neurite in a sample of rat hippocampal neurons while simultaneously measuring the tension in said neurite as the sample is pulled away from the beaded tip. With optical imaging methods, a force resolution of 12 pN is achieved. Moreover, the advantages of this technique over alternatives such as AFM, namely ease of manipulation which ultimately allows higher throughput investigation of the mechanical properties of neurons, is demonstrated.

Keywords: axonal growth, axonal guidance, force probe, pipette micromanipulation, neurite tension, neuron mechanics

Procedia PDF Downloads 329
146 High Physical Properties of Biochar Issued from Cashew Nut Shell to Adsorb Mycotoxins (Aflatoxins and Ochratoxine A) and Its Effects on Toxigenic Molds

Authors: Abderahim Ahmadou, Alfredo Napoli, Noel Durand, Didier Montet

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Biochar is a microporous and adsorbent solid carbon product obtained from the pyrolysis of various organic materials (biomass, agricultural waste). Biochar is distinguished from vegetable charcoal by its manufacture methods. Biochar is used as the amendment in soils to give them favorable characteristics under certain conditions, i.e., absorption of water and its release at low speed. Cashew nuts shell from Mali is usually discarded on land by local processors or burnt as a mean for waste management. The burning of this biomass poses serious socio-environmental problems including greenhouse gas emission and accumulation of tars and soot on houses closed to factories, leading to neighbor complaints. Some mycotoxins as aflatoxins are carcinogenic compounds resulting from the secondary metabolism of molds that develop on plants in the field and during their conservation. They are found at high level on some seeds and nuts in Africa. Ochratoxin A, member of mycotoxins, is produced by various species of Aspergillus and Penicillium. Human exposure to Ochratoxin A can occur through consumption of contaminated food products, particularly contaminated grain, as well as coffee, wine grapes. We showed that cashew shell biochars produced at 400, 600 and 800°C adsorbed aflatoxins (B1, B2, G1, G2) at 100% by filtration (rapid contact) as well as by stirring (long contact). The average percentage of adsorption of Ochratoxin A was 35% by filtration and 80% by stirring. The duration of the biochar-mycotoxin contact was a significant parameter. The effect of biochar was also tested on two strains of toxigenic molds: Aspergillus parasiticus (producers of Aflatoxins) and Aspergillus carbonarius (producers of Ochratoxins). The growth of the strain Aspergillus carbonarius was inhibited at up to 60% by the biochar at 600°C. An opposite effect to the inhibition was observed on Aspergillus parasiticus using the same biochar. In conclusion, we observed that biochar adsorbs mycotoxins: Aflatoxins and Ochratoxin A to different degrees; 100% adsorption of aflatoxins under all conditions (filtration and stirring) and adsorption of Ochratoxin A varied depending on the type of biochar and the experiment conditions (35% by filtration and 85% by stirring). The effects of biochar at 600 °C on the toxigenic molds: Aspergillus parasiticus and Aspergillus carbonarius, varied according to the experimental conditions and the strains. We observed an opposite effect on the growth with an inhibition of Aspergillus carbonarius up to 60% and a stimulated growth of Aspergillus parasiticus.

Keywords: biochar, cashew nut shell, mycotoxins, toxicogenic molds

Procedia PDF Downloads 141
145 Rule of Natural Synthetic Chemical on Lead Immobilization in Polluted Sandy Soils

Authors: Saud S. AL Oud

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Soil contamination can have dire consequences, such as loss of ecosystem and agricultural productivity, diminished food chain quality, tainted water resources, economic loss, and human and animal illness. In recent years, attention has focused on the development of in situ immobilization methods that are generally less expensive and disruptive to the natural landscape, hydrology, and ecosystems than are conventional excavation treatments, and disposal methods. Soft, inexpensive, and efficient agents were used in the present research to immobilize Pb in polluted sandy soil. Five agents, either naturally occurring or chemically prepared, were used for this purpose. These agents include; iron ore (72% Fe2O3), cement, a mixture of calcite and shale rich in aluminum (CASH), and two chemically prepared amorphous materials of Al- and Fe-gel. These agents were selected due to their ability to specifically adsorb heavy metals onto their surface OH functional groups, which provide permanent immobilization of metal pollutants and reduce the fraction that is potentially mobile or bioavailable. The efficiency of these agents in immobilizing Pb were examined in a laboratory experiment, in which two rates (0.5 and 1.0 %) of tested agents were added to the polluted soils containing total contents of Pb ranging from 17.4-49.8 mg/kg. The results show that all immobilizing agents were succeed in minimizing the mobile form of Pb as extracted by 0.5 N HNO3. The extracted Pb decreased with increasing addition rate of immobilizing agents. At addition rate of 0.5%, HNO3 extractable-Pb varied widely depending on the agents type and were found to represent 21-67% of the initial values. All agents were able to reduce mobile Pb to levels lower than that (2.0 mg/kg) reported for non polluted soil, particularly for soils had initials of mobile Pb less than 10 mg/kg. Both iron oxide and CASH had the highest efficiency in immobilizing Pb, followed by cement, then amorphous materials of Fe and Al hydroxides.

Keywords: soil, synthetic chemical, lead, immobilization, polluted

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144 A Cheap Mesoporous Silica from Fly Ash as an Adsorbent for Sulfate in Water

Authors: Ximena Castillo, Jaime Pizarro

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This research describes the development of a very cheap mesoporous silica material similar to hexagonal mesoporous silica (HMS) and using a silicate extract as precursor. This precursor is obtained from cheap fly ash by an easy calcination process at 850 °C and a green extraction with water. The obtained mesoporous fly ash material had a surface area of 282 m2 g-1 and a pore size of 5.7 nm. It was functionalized with ethylene diamino moieties via the well-known SAMMS method, followed by a DRIFT analysis that clearly showed the successful functionalization. An excellent adsorbent was obtained for the adsorption of sulfate anions by the solid’s modification with copper forming a copper-ethylenediamine complex. The adsorption of sulfates was studied in a batch system ( experimental conditions: pH=8.0; 5 min). The kinetics data were adjusted according to a pseudo-second order model with a high coefficient of linear regression at different initial concentrations. The adsorption isotherm that best fitted the experimental data was the Freundlich model. The maximum sulfate adsorption capacity of this very cheap fly ash based adsorbent was 146.1 mg g-1, 3 times greater than the values reported in literature and commercial adsorbent materials.

Keywords: fly ash, mesoporous materials, SAMMS, sulfate

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143 Advanced Catechol-Modified Chitosan Hydrogels with the Inducement of Iron (III) Ion at Acidic Condition

Authors: Ngoc Quang Nguyen, Daewon Sohn

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Chitosan (CS) is a natural polycationic polysaccharide and pH-sensitive polymer with incomplete deacetylation from claiming chitin. It is also a guaranteeing material in terms of pharmaceutical, chemical, and sustenance industry due to its exceptional structure (reactive –OH and –NH2 groups). In this study, a catechol-functionalized chitosan (CCS, for an eminent level for substitution) was synthesized and propelled by marine mussel cuticles in place on research those intricate connections between Fe³⁺ and catechol under acidic conditions. The ratios of catechol, chitosan and other reagents decide the structure of the hydrogel. The gel formation is then well-maintained by dual cross-linking through electrostatic interactions between Fe³⁺ and CCS and covalent catechol-coupling-based coordinate bonds. The hydrogels showed enhanced cohesiveness and shock-absorbing properties with increasing pH due to coordinate bonds inspired by mussel byssal threads. Thus, the gelation time, rheological properties, UV-vis and ¹H-Nuclear Magnetic Resonance spectroscopy, and the morphologic aspects were elucidated to describe those crosslinking components and the physical properties of the chitosan backbones and hydrogel frameworks.

Keywords: catechol, chitosan, iron ion, gelation, hydrogel

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142 Synthesis of Ce Impregnated on Functionalized Graphene Oxide Nanosheets for Transesterification of Propylene Carbonate and Ethanol to Produce Diethyl Carbonate

Authors: Kumar N., Verma S., Park J., Srivastava V. C.

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Organic carbonates have the potential to be used as fuels and because of this, their production through non-phosgene routes is a thrust area of research. Di-ethyl carbonate (DEC) synthesis from propylene carbonate (PC) in the presence of alcohol is a green route. In this study, the use of reduced graphene oxide (rGO) based metal oxide catalysts [rGO-MO, where M = Ce] with different amounts of graphene oxide (0.2%, 0.5%, 1%, and 2%) has been investigated for the synthesis of DEC by using PC and ethanol as reactants. The GO sheets were synthesized by an electrochemical process and the catalysts were synthesized using an in-situ method. A theoretical study of the thermodynamics of the reaction was done, which revealed that the reaction is mildly endothermic. The theoretical value of optimum temperature was found to be 420 K. The synthesized catalysts were characterized for their morphological, structural and textural properties using field emission scanning electron microscopy (FE-SEM), X-ray diffraction (XRD), N2 adsorption/desorption, thermogravimetric analysis (TGA), and Raman spectroscopy. Optimization studies were carried out to study the effect of different reaction conditions like temperature (140 °C to 180 °C) and catalyst dosage (0.102 g to 0.255 g) on the yield of DEC. Amongst the various synthesized catalysts, 1% rGO-CeO2 gave the maximum yield of DEC.

Keywords: GO, DEC, propylene carbonate, transesterification, thermodynamics

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141 Specific Colon Cancer Prophylaxis Using Dendritic Stem Cells and Gold Nanoparticles Functionalized with Colon Cancer Epitopes

Authors: Teodora Mocan, Matea Cristian, Cornel Iancu, Flaviu A. Tabaran, Florin Zaharie, Bartos Dana, Lucian Mocan

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Colon cancer (CC) a lethal human malignancy, is one of the most commonly diagnosed cancer. With its high increased mortality rate, as well as low survival rate combined with high resistance to chemotherapy CC, represents one of the most important global health issues. In the presented research, we have developed a distinct nanostructured colon carcinoma vaccine model based on a nano-biosystem composed of 39 nm gold nanoparticles conjugated to colon cancer epitopes. We prove by means of proteomic analysis, immunocytochemistry, flow cytometry and hyperspectral microscopy that our developed nanobioconjugate was able to contribute to an optimal prophylactic effect against CC by promoting major histocompatibility complex mediated (MHC) antigen presentation by dendritic cells. We may conclude that the proposed immunoprophylactic approach could be more effective than the current treatments of CC because it promotes recognition of the tumoral antigens by the immune system.

Keywords: anticancer vaccine, colon cancer, gold nanoparticles, tumor antigen

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140 Functionalized DOX Nanocapsules by Iron Oxide Nanoparticles for Targeted Drug Delivery

Authors: Afsaneh Ghorbanzadeh, Afshin Farahbakhsh, Zakieh Bayat

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The drug capsulation was used for release and targeted delivery in determined time, place and temperature or pH. The DOX nanocapsules were used to reduce and to minimize the unwanted side effects of drug. In this paper, the encapsulation methods of doxorubicin (DOX) and the labeling it by the magnetic core of iron (Fe3O4) has been studied. The Fe3O4 was conjugated with DOX via hydrazine bond. The solution was capsuled by the sensitive polymer of heat or pH such as chitosan-g-poly (N-isopropylacrylamide-co-N,N-dimethylacrylamide), dextran-g-poly(N-isopropylacrylamide-co-N,N-dimethylacrylamide) and mPEG-G2.5 PAMAM by hydrazine bond. The drug release was very slow at temperatures lower than 380°C. There was a rapid and controlled drug release at temperatures higher than 380°C. According to experiments, the use mPEG-G2.5PAMAM is the best method of DOX nanocapsules synthesis, because in this method, the drug delivery time to certain place is lower than other methods and the percentage of released drug is higher. The synthesized magnetic carrier system has potential applications in magnetic drug-targeting delivery and magnetic resonance imaging.

Keywords: drug carrier, drug release, doxorubicin, iron oxide NPs

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139 Investigation of Electrochemical, Morphological, Rheological and Mechanical Properties of Nano-Layered Graphene/Zinc Nanoparticles Incorporated Cold Galvanizing Compound at Reduced Pigment Volume Concentration

Authors: Muhammad Abid

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The ultimate goal of this research was to produce a cold galvanizing compound (CGC) at reduced pigment volume concentration (PVC) to protect metallic structures from corrosion. The influence of the partial replacement of Zn dust by nano-layered graphene (NGr) and Zn metal nanoparticles on the electrochemical, morphological, rheological, and mechanical properties of CGC was investigated. EIS was used to explore the electrochemical nature of coatings. The EIS results revealed that the partial replacement of Zn by NGr and Zn nanoparticles enhanced the cathodic protection at reduced PVC (4:1) by improving the electrical contact between the Zn particles and the metal substrate. The Tafel scan was conducted to support the cathodic behaviour of the coatings. The sample formulated solely with Zn at PVC 4:1 was found to be dominated in physical barrier characteristics over cathodic protection. By increasing the concentration of NGr in the formulation, the corrosion potential shifted towards a more negative side. The coating with 1.5% NGr showed the highest galvanic action at reduced PVC. FE-SEM confirmed the interconnected network of conducting particles. The coating without NGr and Zn nanoparticles at PVC 4:1 showed significant gaps between the Zn dust particles. The novelty was evidenced when micrographs showed the consistent distribution of NGr and Zn nanoparticles all over the surface, which acted as a bridge between spherical Zn particles and provided cathodic protection at a reduced PVC. The layered structure of graphene also improved the physical shielding effect of the coatings, which limited the diffusion of electrolytes and corrosion products (oxides/hydroxides) into the coatings, which was reflected by the salt spray test. The rheological properties of coatings showed good liquid/fluid properties. All the coatings showed excellent adhesion but had different strength values. A real-time scratch resistance assessment showed all the coatings had good scratch resistance.

Keywords: protective coatings, anti-corrosion, galvanization, graphene, nanomaterials, polymers

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138 Enhanced Properties of Plasma-Induced Two-Dimensional Ga₂O₃/GaS Heterostructures on Liquid Alloy Substrate

Authors: S. Zhuiykov, M. Karbalaei Akbari

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Ultra-low-level incorporation of trace impurities and dopants into two-dimensional (2D) semiconductors is a challenging step towards the development of functional electronic instruments based on 2D materials. Herein, the incorporation of sulphur atoms into 2D Ga2O3 surface oxide film of eutectic gallium-indium alloy (EGaIn) is achieved through plasma-enhanced metal-catalyst dissociation of H2S gas on EGaIn substrate. This process led to the growth of GaS crystalline nanodomains inside amorphous 2D Ga2O3 sublayer films. Consequently, 2D lateral heterophase was developed between the amorphous Ga2O3 and crystalline GaS nanodomains. The materials characterization revealed the alteration of photoluminescence (PL) characteristics and change of valence band maximum (VBM) of functionalized 2D films. The comprehensive studies by conductive atomic force microscopy (c-AFM) showed considerable enhancement of conductivity of 2D Ga2O3/GaS materials (300 times improvement) compared with that of 2D Ga2O3 film. This technique has a great potential for the fabrication of 2D metal oxide devices with tuneable electronic characteristics similar to nano junction memristors and transistors.

Keywords: 2D semiconductors, Ga₂O₃, GaS, plasma-induced functionalization

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137 Thermophysical and Heat Transfer Performance of Covalent and Noncovalent Functionalized Graphene Nanoplatelet-Based Water Nanofluids in an Annular Heat Exchanger

Authors: Hamed K. Arzani, Ahmad Amiri, Hamid K. Arzani, Salim Newaz Kazi, Ahmad Badarudin

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The new design of heat exchangers utilizing an annular distributor opens a new gateway for realizing higher energy optimization. To realize this goal, graphene nanoplatelet-based water nanofluids with promising thermophysical properties were synthesized in the presence of covalent and noncovalent functionalization. Thermal conductivity, density, viscosity and specific heat capacity were investigated and employed as a raw data for ANSYS-Fluent to be used in two-phase approach. After validation of obtained results by analytical equations, two special parameters of convective heat transfer coefficient and pressure drop were investigated. The study followed by studying other heat transfer parameters of annular pass in the presence of graphene nanopletelesbased water nanofluids at different weight concentrations, input powers and temperatures. As a result, heat transfer performance and friction loss are predicted for both synthesized nanofluids.

Keywords: heat transfer, nanofluid, turbulent flow, forced convection flow, graphene nanoplatelet

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136 Growth of SWNTs from Alloy Catalyst Nanoparticles

Authors: S. Forel, F. Bouanis, L. Catala, I. Florea, V. Huc, F. Fossard, A. Loiseau, C. Cojocaru

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Single wall carbon nanotubes are seen as excellent candidate for application on nanoelectronic devices because of their remarkable electronic and mechanical properties. These unique properties are highly dependent on their chiral structures and the diameter. Therefore, structure controlled growth of SWNTs, especially directly on final device’s substrate surface, are highly desired for the fabrication of SWNT-based electronics. In this work, we present a new approach to control the diameter of SWNTs and eventually their chirality. Because of their potential to control the SWNT’s chirality, bi-metalics nanoparticles are used to prepare alloy nanoclusters with specific structure. The catalyst nanoparticles are pre-formed following a previously described process. Briefly, the oxide surface is first covered with a SAM (self-assembled monolayer) of a pyridine-functionalized silane. Then, bi-metallic (Fe-Ru, Co-Ru and Ni-Ru) complexes are assembled by coordination bonds on the pre-formed organic SAM. The resultant alloy nanoclusters were then used to catalyze SWNTs growth on SiO2/Si substrates via CH4/H2 double hot-filament chemical vapor deposition (d-HFCVD). The microscopy and spectroscopy analysis demonstrate the high quality of SWNTs that were furthermore integrated into high-quality SWNT-FET.

Keywords: nanotube, CVD, device, transistor

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135 Microporous 3D Aluminium Metal-Organic Frameworks in Chitosan Based Mixed Matrix Membrane for Ethanol/Water Separation

Authors: Madhan Vinu, Yue-Chun Jiang, Yi-Feng Lin, Chia-Her Lin

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An effective approach to enhance the ethanol/water pervaporation of mixed matrix membranes prepared from three microporous aluminium based metal-organic frameworks (MOFs), [Al(OH)(BPDC)] (DUT-5), [Al(OH)(NDC)] (DUT-4) and [Al(OH)(BzPDC)] (CAU-8) have been synthesized by employing solvothermal reactions. Interestingly, all Al-MOFs showed attractive surface area with microporous 12.3, 10.2 and 8.0 Å for DUT-5, DUT-4 and CAU-8 MOFs which are confirmed through N₂ gas sorption measurements. All the microporous compounds are highly stable as confirmed by thermogravimetric analysis and temperature-dependent powder X-ray diffraction measurements. Furthermore, the synthesized microporous MOF particles of DUT-5, DUT-4, and CAU-8 were successfully incorporated into biological chitosan (CS) membranes to form DUT-5@CS, DUT-4@CS, and CAU-8@CS membranes. The different MOF loadings such as 0.1, 0.15, and 0.2 wt% in CS networks have been prepared, and the same were used to separate mixtures of water and ethanol at 25ºC in the pervaporation process. In particular, when 0.15 wt% of DUT-5 was loaded, MOF@CS membrane displayed excellent permeability and selectivity in ethanol/water separation than that of the previous literature. These CS based membranes separation through functionalized microporous MOFs reveals the key governing factors that are essential for designing novel MOF membranes for bioethanol purification.

Keywords: metal-organic framework, microporous materials, separation, chitosan membranes

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134 Colloid-Based Biodetection at Aqueous Electrical Interfaces Using Fluidic Dielectrophoresis

Authors: Francesca Crivellari, Nicholas Mavrogiannis, Zachary Gagnon

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Portable diagnostic methods have become increasingly important for a number of different purposes: point-of-care screening in developing nations, environmental contamination studies, bio/chemical warfare agent detection, and end-user use for commercial health monitoring. The cheapest and most portable methods currently available are paper-based – lateral flow and dipstick methods are widely available in drug stores for use in pregnancy detection and blood glucose monitoring. These tests are successful because they are cheap to produce, easy to use, and require minimally invasive sampling. While adequate for their intended uses, in the realm of blood-borne pathogens and numerous cancers, these paper-based methods become unreliable, as they lack the nM/pM sensitivity currently achieved by clinical diagnostic methods. Clinical diagnostics, however, utilize techniques involving surface plasmon resonance (SPR) and enzyme-linked immunosorbent assays (ELISAs), which are expensive and unfeasible in terms of portability. To develop a better, competitive biosensor, we must reduce the cost of one, or increase the sensitivity of the other. Electric fields are commonly utilized in microfluidic devices to manipulate particles, biomolecules, and cells. Applications in this area, however, are primarily limited to interfaces formed between immiscible interfaces. Miscible, liquid-liquid interfaces are common in microfluidic devices, and are easily reproduced with simple geometries. Here, we demonstrate the use of electrical fields at liquid-liquid electrical interfaces, known as fluidic dielectrophoresis, (fDEP) for biodetection in a microfluidic device. In this work, we apply an AC electric field across concurrent laminar streams with differing conductivities and permittivities to polarize the interface and induce a discernible, near-immediate, frequency-dependent interfacial tilt. We design this aqueous electrical interface, which becomes the biosensing “substrate,” to be intelligent – it “moves” only when a target of interest is present. This motion requires neither labels nor expensive electrical equipment, so the biosensor is inexpensive and portable, yet still capable of sensitive detection. Nanoparticles, due to their high surface-area-to-volume ratio, are often incorporated to enhance detection capabilities of schemes like SPR and fluorimetric assays. Most studies currently investigate binding at an immobilized solid-liquid or solid-gas interface, where particles are adsorbed onto a planar surface, functionalized with a receptor to create a reactive substrate, and subsequently flushed with a fluid or gas with the relevant analyte. These typically involve many preparation and rinsing steps, and are susceptible to surface fouling. Our microfluidic device is continuously flowing and renewing the “substrate,” and is thus not subject to fouling. In this work, we demonstrate the ability to electrokinetically detect biomolecules binding to functionalized nanoparticles at liquid-liquid interfaces using fDEP. In biotin-streptavidin experiments, we report binding detection limits on the order of 1-10 pM, without amplifying signals or concentrating samples. We also demonstrate the ability to detect this interfacial motion, and thus the presence of binding, using impedance spectroscopy, allowing this scheme to become non-optical, in addition to being label-free.

Keywords: biodetection, dielectrophoresis, microfluidics, nanoparticles

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133 Synthesis of Star Compounds Bearing a Porphyrin Core and Cholic Acid Units by Using Click Chemistry: Study of the Optical Properties and Aggregation

Authors: Edgar Aguilar-Ortíz, Nicolas Lévaray, Mireille Vonlanthen, Eric G. Morales-Espinoza, Ernesto Rivera, Xiao Xia Zhu

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Four new star compounds bearing a porphyrin core and cholic acid units, (TPPh(Zn) tetra-CA, TPPh(2H) tetra-CA, TPPh(Zn) octa-CA and TPPh(2H) octa-CA), have been synthesized using the Click Chemistry approach, which consist on azide-alkyne couplings. These novel functionalized porphyrins were characterized by 1H and 13C NMR spectroscopy and their structure was confirmed by MALDI-TOF. The optical properties of these compounds were studied by absorption and fluorescence spectroscopy. On the other hand, order to evaluate the amphiphilic properties of the cholic acid units combined with the optical response of the porphyrin core, we performed absorption and fluorescence studies in function of the polarity of the environment. It was found that as soon as we increase the polarity of the solvent, the Zn-metallated porphyrins, (TPPh(Zn) tetra-CA and TPPh(Zn) octa-CA), are able to form J aggregates, whereas the free-base porphyrins, TPPh(2H) tetra-CA and TPPh(2H) octa-CA, behaved differently.

Keywords: aggregates, amphiphilic, cholic acid, click-chemistry, porphyrin

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132 Functionalized Ultra-Soft Rubber for Soft Robotics Application

Authors: Shib Shankar Banerjeea, Andreas Ferya, Gert Heinricha, Amit Das

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Recently, the growing need for the development of soft robots consisting of highly deformable and compliance materials emerge from the serious limitations of conventional service robots. However, one of the main challenges of soft robotics is to develop such compliance materials, which facilitates the design of soft robotic structures and, simultaneously, controls the soft-body systems, like soft artificial muscles. Generally, silicone or acrylic-based elastomer composites are used for soft robotics. However, mechanical performance and long-term reliabilities of the functional parts (sensors, actuators, main body) of the robot made from these composite materials are inferior. This work will present the development and characterization of robust super-soft programmable elastomeric materials from crosslinked natural rubber that can serve as touch and strain sensors for soft robotic arms with very high elastic properties and strain, while the modulus is altered in the kilopascal range. Our results suggest that such soft natural programmable elastomers can be promising materials and can replace conventional silicone-based elastomer for soft robotics applications.

Keywords: elastomers, soft materials, natural rubber, sensors

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131 SPR Immunosensor for the Detection of Staphylococcus aureus

Authors: Muhammad Ali Syed, Arshad Saleem Bhatti, Chen-zhong Li, Habib Ali Bokhari

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Surface plasmon resonance (SPR) biosensors have emerged as a promising technique for bioanalysis as well as microbial detection and identification. Real time, sensitive, cost effective, and label free detection of biomolecules from complex samples is required for early and accurate diagnosis of infectious diseases. Like many other types of optical techniques, SPR biosensors may also be successfully utilized for microbial detection for accurate, point of care, and rapid results. In the present study, we have utilized a commercially available automated SPR biosensor of BI company to study the microbial detection form water samples spiked with different concentration of Staphylococcus aureus bacterial cells. The gold thin film sensor surface was functionalized to react with proteins such as protein G, which was used for directed immobilization of monoclonal antibodies against Staphylococcus aureus. The results of our work reveal that this immunosensor can be used to detect very small number of bacterial cells with higher sensitivity and specificity. In our case 10^3 cells/ml of water have been successfully detected. Therefore, it may be concluded that this technique has a strong potential to be used in microbial detection and identification.

Keywords: surface plasmon resonance (SPR), Staphylococcus aureus, biosensors, microbial detection

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130 Synthesis of Telechelic Polymers for Asphalt Pavements

Authors: Paula C Arroyo, Norma A Sánchez, Mikhail Tlenkopatchev

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The continuous growth in population has resulted in an increment in road construction. The road construction requires more lasting and resistant pavements. Among the different applications of polymers, the reinforcement of pavements throw the modification of asphalt has demonstrated to be an area of special interest for new polymers. The modified asphalt should exhibit a considerable good performance, good elastic properties and an increment in the performance grade (PG). Some of the current polymers used in asphalt are styrene butadiene styrene (SBS), poly(n-butyl methacrylate)-(glycidyl methacrylate) and ethylene-vinyl acetate EVA. The goal of this study was to synthesize low molecular weight (2,000 – 150,000 D) telechelic polymers to be applied at low concentrations in asphalt in order to modify its rheological properties and make it more resistant and durable. The telechelic polymers were obtained from different molar relationships between tensioned and functionalized olefins by ring opening metathesis polymerization (ROMP) and cross metathesis (CR). The synthesis was carried out under inert conditions with Grubbs second generation catalyst. The reaction efficiency was superior to 96% and telechelic polymers were characterized. The telechelic polymers were used to modify asphalt and the rheological properties of the modified asphalt were evaluated finding that at low concentrations (1%) the PG increased in one or two degrees.

Keywords: asphalt polymers, metathesis polymers, telechelic polymers, modified asphalt

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129 Numerical Heat Transfer Performance of Water-Based Graphene Nanoplatelets

Authors: Ahmad Amiri, Hamed K. Arzani, S. N. Kazi, B. T. Chew

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Since graphene nanoplatelet (GNP) is a promising material due to desirable thermal properties, this paper is related to the thermophysical and heat transfer performance of covalently functionalized GNP-based water/ethylene glycol nanofluid through an annular channel. After experimentally measuring thermophysical properties of prepared samples, a computational fluid dynamics study has been carried out to examine the heat transfer and pressure drop of well-dispersed and stabilized nanofluids. The effect of concentration of GNP and Reynolds number at constant wall temperature boundary condition under turbulent flow regime on convective heat transfer coefficient has been investigated. Based on the results, for different Reynolds numbers, the convective heat transfer coefficient of the prepared nanofluid is higher than that of the base fluid. Also, the enhancement of convective heat transfer coefficient and thermal conductivity increase with the increase of GNP concentration in base-fluid. Based on the results of this investigation, there is a significant enhancement on the heat transfer rate associated with loading well-dispersed GNP in base-fluid.

Keywords: nanofluid, turbulent flow, forced convection flow, graphene, annular, annulus

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128 Optical and Structural Properties of ZnO Quantum Dots Functionalized with 3-Aminopropylsiloxane Prepared by Sol-gel Method

Authors: M. Pacio, H. Juárez, R. Pérez-Cuapio E. Rosendo, T. Díaz, G. García

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In this study, zinc oxide (ZnO) quantum dots (QDs) have been prepared by a simple route. The growth parameters for ZnO QDs were systematically studied inside a SiO2 shell; this shell acts as a capping agent and also enhances stability of the nanoparticles in water. ZnO QDs in silica shell could be produced by initially synthesizing a ZnO colloid (containing ZnO nanoparticles in methanol solution) and then was mixed with 3-aminopropylsiloxane used as SiO2 precursor. ZnO QDs were deposited onto silicon substrates (100) orientation by spin-coating technique. ZnO QDs into a SiO2 shell were pre-heated at 300 °C for 10 min after each coating, that procedure was repeated five times. The films were subsequently annealing in air atmosphere at 500 °C for 2 h to remove the trapped fluid inside the amorphous silica cage. ZnO QDs showed hexagonal wurtzite structure and about 5 nm in diameter. The composition of the films at the surface and in the bulk was obtained by Secondary Ion Mass Spectrometry (SIMS), the spectra revealed the presence of Zn- and Si- related clusters associated to the chemical species in the solid matrix. Photoluminescence (PL) spectra under 325 nm of excitation only show a strong UV emission band corresponding to ZnO QDs, such emission is enhanced with annealing. Our results showed that the method is appropriate for the preparation of ZnO QDs films embedded in a SiO2 shell with high UV photoluminescence.

Keywords: ZnO QDs, sol gel, functionalization

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127 Three-Stage Anaerobic Co-digestion of High-Solids Food Waste and Horse Manure

Authors: Kai-Chee Loh, Jingxin Zhang, Yen-Wah Tong

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Hydrolysis and acidogenesis are the rate-controlling steps in an anaerobic digestion (AD) process. Considering that the optimum conditions for each stage can be diverse diverse, the development of a multi-stage AD system is likely to the AD efficiency through individual optimization. In this research, we developed a highly integrate three-stage anaerobic digester (HM3) to combine the advantages of dry AD and wet AD for anaerobic co-digestion of food waste and horse manure. The digester design comprised mainly of three chambers - high-solids hydrolysis, high-solids acidogenesis and wet methanogensis. Through comparing the treatment performance with other two control digesters, HM3 presented 11.2 ~22.7% higher methane yield. The improved methane yield was mainly attributed to the functionalized partitioning in the integrated digester, which significantly accelerated the solubilization of solid organic matters and the formation of organic acids, as well as ammonia in the high-solids hydrolytic and acidogenic stage respectively. Additionally, HM3 also showed the highest volatile solids reduction rate among the three digesters. Real-time PCR and pyrosequencing analysis indicated that the abundance and biodiversity of microorganisms including bacteria and archaea in HM3 was much higher than that in the control reactors.

Keywords: anaerobic digestion, high-solids, food waste and horse manure, microbial community

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126 Separation of Lanthanides Ions from Mineral Waste with Functionalized Pillar[5]Arenes: Synthesis, Physicochemical Characterization and Molecular Dynamics Studies

Authors: Ariesny Vera, Rodrigo Montecinos

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The rare-earth elements (REEs) or rare-earth metals (REMs), correspond to seventeen chemical elements composed by the fifteen lanthanoids, as well as scandium and yttrium. Lanthanoids corresponds to lanthanum and the f-block elements, from cerium to lutetium. Scandium and yttrium are considered rare-earth elements because they have ionic radii similar to the lighter f-block elements. These elements were called rare earths because they are simply more difficult to extract and separate individually than the most metals and, generally, they do not accumulate in minerals, they are rarely found in easily mined ores and are often unfavorably distributed in common ores/minerals. REEs show unique chemical and physical properties, in comparison to the other metals in the periodic table. Nowadays, these physicochemical properties are utilized in a wide range of synthetic, catalytic, electronic, medicinal, and military applications. Because of their applications, the global demand for rare earth metals is becoming progressively more important in the transition to a self-sustaining society and greener economy. However, due to the difficult separation between lanthanoid ions, the high cost and pollution of these processes, the scientists search the development of a method that combines selectivity and quantitative separation of lanthanoids from the leaching liquor, while being more economical and environmentally friendly processes. This motivation has favored the design and development of more efficient and environmentally friendly cation extractors with the incorporation of compounds as ionic liquids, membrane inclusion polymers (PIM) and supramolecular systems. Supramolecular chemistry focuses on the development of host-guest systems, in which a host molecule can recognize and bind a certain guest molecule or ion. Normally, the formation of a host-guest complex involves non-covalent interactions Additionally, host-guest interactions can be influenced among others effects by the structural nature of host and guests. The different macrocyclic hosts for lanthanoid species that have been studied are crown ethers, cyclodextrins, cucurbituryls, calixarenes and pillararenes.Among all the factors that can influence and affect lanthanoid (III) coordination, perhaps the most basic of them is the systematic control using macrocyclic substituents that promote a selective coordination. In this sense, macrocycles pillar[n]arenes (P[n]As) present a relatively easy functionalization and they have more π-rich cavity than other host molecules. This gives to P[n]As a negative electrostatic potential in the cavity which would be responsible for the selectivity of these compounds towards cations. Furthermore, the cavity size, the linker, and the functional groups of the polar headgroups could be modified in order to control the association of lanthanoid cations. In this sense, different P[n]As systems, specifically derivatives of the pentamer P[5]A functionalized with amide, amine, phosphate and sulfate derivatives, have been designed in terms of experimental synthesis and molecular dynamics, and the interaction between these P[5]As and some lanthanoid ions such as La³+, Eu³+ and Lu³+ has been studied by physicochemical characterization by 1H-NMR, ITC and fluorescence in the case of Eu³+ systems. The molecular dynamics study of these systems was developed in hexane as solvent, also taking into account the lanthanoid ions mentioned above, and the respective comparison studies between the different ions.

Keywords: lanthanoids, macrocycles, pillar[n]arenes, rare-earth metal extraction, supramolecular chemistry, supramolecular complexes.

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125 Utilization of Functionalized Biochar from Water Hyacinth (Eichhornia crassipes) as Green Nano-Fertilizers

Authors: Adewale Tolulope Irewale, Elias Emeka Elemike, Christian O. Dimkpa, Emeka Emmanuel Oguzie

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As the global population steadily approaches the 10billion mark, the world is currently faced with two major challenges among others – accessing sustainable and clean energy, and food security. Accessing cleaner and sustainable energy sources to drive global economy and technological advancement, and feeding the teeming human population require sustainable, innovative, and smart solutions. To solve the food production problem, producers have relied on fertilizers as a way of improving crop productivity. Commercial inorganic fertilizers, which is employed to boost agricultural food production, however, pose significant ecological sustainability and economic problems including soil and water pollution, reduced input efficiency, development of highly resistant weeds, micronutrient deficiency, soil degradation, and increased soil toxicity. These ecological and sustainability concerns have raised uncertainties about the continued effectiveness of conventional fertilizers. With the application of nanotechnology, plant biomass upcycling offers several advantages in greener energy production and sustainable agriculture through reduction of environmental pollution, increasing soil microbial activity, recycling carbon thereby reducing GHG emission, and so forth. This innovative technology has the potential for a circular economy and creating a sustainable agricultural practice. Nanomaterials have the potential to greatly enhance the quality and nutrient composition of organic biomass which in turn, allows for the conversion of biomass into nanofertilizers that are potentially more efficient. Water hyacinth plant harvested from an inland water at Warri, Delta State Nigeria were air-dried and milled into powder form. The dry biomass were used to prepare biochar at a pre-determined temperature in an oxygen deficient atmosphere. Physicochemical analysis of the resulting biochar was carried out to determine its porosity and general morphology using the Scanning Transmission Electron Microscopy (STEM). The functional groups (-COOH, -OH, -NH2, -CN, -C=O) were assessed using the Fourier Transform InfraRed Spectroscopy (FTIR) while the heavy metals (Cr, Cu, Fe, Pb, Mg, Mn) were analyzed using Inductively Coupled Plasma – Optical Emission Spectrometry (ICP-OES). Impregnation of the biochar with nanonutrients were achieved under varied conditions of pH, temperature, nanonutrient concentrations and resident time to achieve optimum adsorption. Adsorption and desorption studies were carried out on the resulting nanofertilizer to determine kinetics for the potential nutrients’ bio-availability to plants when used as green fertilizers. Water hyacinth (Eichhornia crassipes) which is an aggressively invasive aquatic plant known for its rapid growth and profusion is being examined in this research to harness its biomass as a sustainable feedstock to formulate functionalized nano-biochar fertilizers, offering various benefits including water hyacinth biomass upcycling, improved nutrient delivery to crops and aquatic ecosystem remediation. Altogether, this work aims to create output values in the three dimensions of environmental, economic, and social benefits.

Keywords: biochar-based nanofertilizers, eichhornia crassipes, greener agriculture, sustainable ecosystem, water hyacinth

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124 Investigation on the Capacitive Deionization of Functionalized Carbon Nanotubes (F-CNTs) and Silver-Decorated F-CNTs for Water Softening

Authors: Khrizelle Angelique Sablan, Rizalinda De Leon, Jaeyoung Lee, Joey Ocon

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The impending water shortage drives us to find alternative sources of water. One of the possible solutions is desalination of seawater. There are numerous processes by which it can be done and one if which is capacitive deionization. Capacitive deionization is a relatively new technique for water desalination. It utilizes the electric double layer for ion adsorption. Carbon-based materials are commonly used as electrodes for capacitive deionization. In this study, carbon nanotubes (CNTs) were treated in a mixture of nitric and sulfuric acid. The silver addition was also facilitated to incorporate antimicrobial action. The acid-treated carbon nanotubes (f-CNTs) and silver-decorated f-CNTs (Ag@f-CNTs) were used as electrode materials for seawater deionization and compared with CNT and acid-treated CNT. The synthesized materials were characterized using TEM, EDS, XRD, XPS and BET. The electrochemical performance was evaluated using cyclic voltammetry, and the deionization performance was tested on a single cell with water containing 64mg/L NaCl. The results showed that the synthesized Ag@f-CNT-10 H could have better performance than CNT and a-CNT with a maximum ion removal efficiency of 50.22% and a corresponding adsorption capacity of 3.21 mg/g. It also showed antimicrobial activity against E. coli. However, the said material lacks stability as the efficiency decreases with repeated usage of the electrode.

Keywords: capacitive deionization, carbon nanotubes, desalination, acid functionalization, silver

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123 Synthesis and Characterization of Functionalized Carbon Nanorods/Polystyrene Nanocomposites

Authors: M. A. Karakassides, M. Baikousi, A. Kouloumpis, D. Gournis

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Nanocomposites of Carbon Nanorods (CNRs) with Polystyrene (PS), have been synthesized successfully by means of in situ polymerization process and characterized. Firstly, carbon nanorods with graphitic structure were prepared by the standard synthetic procedure of CMK-3 using MCM-41 as template, instead of SBA-15, and sucrose as carbon source. In order to create an organophilic surface on CNRs, two parts of modification were realized: surface chemical oxidation (CNRs-ox) according to the Staudenmaier’s method and the attachment of octadecylamine molecules on the functional groups of CNRs-ox (CNRs-ODA The nanocomposite materials of polystyrene with CNRs-ODA, were prepared by a solution-precipitation method at three nanoadditive to polymer loadings (1, 3 and 5 wt. %). The as derived nanocomposites were studied with a combination of characterization and analytical techniques. Especially, Fourier-transform infrared (FT-IR) and Raman spectroscopies were used for the chemical and structural characterization of the pristine materials and the derived nanocomposites while the morphology of nanocomposites and the dispersion of the carbon nanorods were analyzed by atomic force and scanning electron microscopy techniques. Tensile testing and thermogravimetric analysis (TGA) along with differential scanning calorimetry (DSC) were also used to examine the mechanical properties and thermal stability -glass transition temperature of PS after the incorporation of CNRs-ODA nanorods. The results showed that the thermal and mechanical properties of the PS/ CNRs-ODA nanocomposites gradually improved with increasing of CNRs-ODA loading.

Keywords: nanocomposites, polystyrene, carbon, nanorods

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122 Study of Poly(Ethylene Terephthalate)-Clay Nanocomposites Prepareted by Extrusion Reactive Method

Authors: F. Zouai, F. Z. Benabid, S. Bouhelal, D. Benachour

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A method for the exfoliation of polyethylene terephtalate (PET) - clay nanocomposites has been reported in this study. Montmorillonite clay based polyethylene terephtalate nanocomposites were prepared by reactive melt-mixing. To achieve this, untreated clay was first functionalized with the crosslinking agent compound based mainly on peroxide/sulphur and TMTD as accelerator or activator for sulphur. Furthermore, the different blends composition of PET/clay were directly mixed in melt state in closed chamber of plastograph at given working conditions for short time and in one step process. To investigate the microstructure modification and thermal, mechanical and rheological properties the DSC, WAXS, microhardness, FTIR and tensile properties were performed. The resulting structure of the modified samples shows that total exfoliation appears at 4% w/w of clay to PET matrices. The crystallinity and tensile modulus were correlated by the H microhardness and the DSC shows no significant effect on the cristallinity degree. The mechanical properties were improved significantly. The viscosity decreases for 4% clay and the activation energy is the minimum. The WAXS measurement shows a partial exfoliation without any intercalation which is the most relevant point. The grafting of organic to inorganic nanolayers was observed by Si—O—C and Si—C bonds by FTIR.

Keywords: PET, montmorillonite, nanocomposites, exfoliation, reactive melt-mixing

Procedia PDF Downloads 233
121 Synthesis, Density Functional Theory (DFT) and Antibacterial Studies of Highly Functionalized Novel Spiropyrrolidine 4-Quinolone-3-Carboxylic Acids Derived from 6-Acetyl Quinolone

Authors: Thangaraj Arasakumar, Athar Ata, Palathurai Subramaniam Mohan

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A series of novel 4-quinolone-3-carboxylic acid grafted spiropyrrolidines as new type of antibacterial agents were synthesized via multicomponent 1,3-dipolar cycloaddition reaction of an azomethine ylides with a newly prepared (E)-4-oxo-6-(3-phenyl-acryloyl)-1,4-dihydro-quinoline-3-carboxylic acids in high regioselectivity with good yields. The structure of cycloadduct characterized by FT IR, mass, 1H, 13C, 2D NMR techniques and elemental analysis. Structure and spectrometry of compound 8a has been investigated theoretically by using HF and DFT approach at B3LYP, M05-2x/6-31G* levels of theories. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. A good agreement is found between the measured and calculated values. The DFT studies support the molecular mechanism of this cycloaddition reaction and determine the molecular electrostatic potential and thermodynamic properties. Furthermore, the antibacterial activities of synthesized compounds were evaluated against Gram-positive bacteria (Staphylococcus aureus, Bacillus subtilis) and Gram-negative bacteria strains (Escherichia coli, Klebsiella pneumoniae). Among 21 compounds screened, 8f and 8p were found to be more active against tested bacteria.

Keywords: antibacterial activity, azomethine ylide, DFT calculation, spirooxindole

Procedia PDF Downloads 180