Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 2072

World Academy of Science, Engineering and Technology

[Chemical and Molecular Engineering]

Online ISSN : 1307-6892

2072 White Light Emitting Carbon Dots- Surface Modification of Carbon Dots Using Auxochromes

Authors: Manasa Perikala, Asha Bhardwaj

Abstract:

Fluorescent carbon dots (CDs), a young member of Carbon nanomaterial family, has gained a lot of research attention across the globe due to its highly luminescent emission properties, non-toxic behavior, stable emission properties, and zero re-absorption lose. These dots have the potential to replace the use of traditional semiconductor quantum dots in light-emitting devices (LED’s, fiber lasers) and other photonic devices (temperature sensor, UV detector). However, One major drawback of Carbon dots is that, till date, the actual mechanism of photoluminescence (PL) in carbon dots is still an open topic of discussion among various researchers across the globe. PL mechanism of CDs based on wide particle size distribution, the effect of surface groups, hybridization in carbon, and charge transfer mechanisms have been proposed. Although these mechanisms explain PL of CDs to an extent, no universally accepted mechanism to explain complete PL behavior of these dots is put forth. In our work, we report parameters affecting the size and surface of CDs, such as time of the reaction, synthesis temperature and concentration of precursors and their effects on the optical properties of the carbon dots. The effect of auxochromes on the emission properties and re-modification of carbon surface using an external surface functionalizing agent is discussed in detail. All the explanations have been supported by UV-Visible absorption, emission spectroscopies, Fourier transform infrared spectroscopy and Transmission electron microscopy and X-Ray diffraction techniques. Once the origin of PL in CDs is understood, parameters affecting PL centers can be modified to tailor the optical properties of these dots, which can enhance their applications in the fabrication of LED’s and other photonic devices out of these carbon dots.

Keywords: carbon dots, photoluminescence, size effects on emission in CDs, surface modification of carbon dots

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2071 Rheological and Morphological Properties of Investment Casting Pattern Material Based on Paraffin Wax Fortified with Linear Low-Density Polyethylene and Filled with Poly Methyl Methacrylate

Authors: Robert Kimutai Tewo, Hilary Limo Rutto, Tumisang Seodigeng

Abstract:

The rheological and morphological properties of paraffin wax, linear low-density polyethylene (LLDPE), and poly (methyl methacrylate) (PMMA) microbeads formulations were prepared via an extrusion process. The blends were characterized by rheometry, scanning electron microscopy (SEM), and Fourier transform infrared (FTIR) spectroscopy. The results indicated that the viscosity of the blends increased as compared to that of neat wax. SEM confirmed that LLDPE alters the wax crystal habit at higher concentrations. The rheological experimental data fitted with predicted data using the modified Krieger and Dougherty expression. The SEM micrograph of wax/LLDPE/PMMA revealed a near-perfect spherical nature for the filler particles in the wax/EVA polymer matrix. The FT-IR spectra show the deformation vibrations stretch of a long-chain aliphatic hydrocarbon (C-H) and also the presence of carbonyls absorption group denoted by -C=O- stretch.

Keywords: investment casting pattern, paraffin wax, LLDPE, PMMA, rheological properties, modified Krieger and Dougherty expression

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2070 The Leaching Kinetics of Zinc from Industrial Zinc Slag Waste

Authors: Hilary Rutto

Abstract:

The investigation was aimed at determining the extent at which the zinc will be extracted from secondary sources generated from galvanising process using dilute sulphuric acid under controlled laboratory conditions of temperature, solid-liquid ratio, and agitation rate. The leaching experiment was conducted for a period of 2 hours and to total zinc extracted calculated in relation to the amount of zinc dissolved at a unit time in comparison to the initial zinc content of the zinc ash. Sulphuric acid was found to be an effective leaching agent with an overall extraction of 91.1% when concentration is at 2M, and solid/liquid ratio kept at 1g/200mL leaching solution and temperature set at 65ᵒC while slurry agitation is at 450rpm. The leaching mechanism of zinc ash with sulphuric acid was conformed well to the shrinking core model.

Keywords: leaching, kinetics, shrinking core model, zinc slag

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2069 Buoyancy Effects in Pressure Retarded Osmosis with Extremely High Draw Solution Concentration

Authors: Ivonne Tshuma, Ralf Cord-Ruwisch, Wendell Ela

Abstract:

Water crisis is a world-wide problem because of population growth and climate change. Hence, desalination is a solution to water scarcity, which threatens the world. Reverse osmosis (RO) is the most used technique for desalination; unfortunately, this process, usually requires high-pressure requirement hence requires a lot of energy about 3 – 5.5 KWhr/m³ of electrical energy. The pressure requirements of RO can be alleviated by the use of PRO (pressure retarded osmosis) to drive the RO process. This paper proposes a process of utilizing the energy directly from PRO to drive an RO process. The paper mostly analyses the PRO process parameters such as cross-flow velocity, density, and buoyancy and how these have an effect on PRO hence ultimately the RO process. The experimental study of the PRO with various feed solution concentrations and cross-flow velocities at fixed applied pressure with different orientations of the PRO cell was performed. The study revealed that without cross-flow velocity, buoyancy effects were observed but not with cross-flow velocity.

Keywords: cross-flow velocity, pressure retarded osmosis, density, buoyancy

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2068 Suspended Nickel Oxide Nano-Beam and Its Heterostructure Device for Gas Sensing

Authors: Kusuma Urs M. B., Navakant Bhat, Vinayak B. Kamble

Abstract:

Metal oxide semiconductors (MOS) are known to be excellent candidates for solid-state gas sensor devices. However, in spite of high sensitivities, their high operating temperatures and lack of selectivity is a big concern limiting their practical applications. A lot of research has been devoted so far to enhance their sensitivity and selectivity, often empirically. Some of the promising routes to achieve the same are reducing dimensionality and formation of heterostructures. These heterostructures offer improved sensitivity, selectivity even at relatively low operating temperatures compared to bare metal oxides. Thus, a combination of n-type and p-type metal oxides leads to the formation of p-n junction at the interface resulting in the diffusion of the carriers across the barrier along with the surface adsorption. In order to achieve this and to study their sensing mechanism, we have designed and lithographically fabricated a suspended nanobeam of NiO, which is a p-type semiconductor. The response of the same has been studied for various gases and is found to exhibit selective response towards hydrogen gas at room temperature. Further, the same has been radially coated with TiO₂ shell of varying thicknesses, in order to study the effect of radial p-n junction thus formed. Subsequently, efforts have been made to study the effect of shell thickness on the space charge region and to shed some light on the basic mechanism involved in gas sensing of MOS sensors.

Keywords: gas sensing, heterostructure, metal oxide semiconductor, space charge region

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2067 Exploring Polypnenolics Content and Antioxidant Activity of R. Damascena Dry Extract by Spectroscopic and Chromatographic Techniques

Authors: Daniela Nedeltcheva-Antonova, Kamelia Getchovska, Vera Deneva, Stanislav Bozhanov, Liudmil Antonov

Abstract:

Rosa damascena Mill. (Damask rose) is one of the most important plants belonging to the Rosaceae family, with a long historical use in traditional medicine and as a valuable oil-bearing plant. Many pharmacological effects have been reported from this plant, including anti-inflammatory, hypnotic, analgesic, anticonvulsant, anti-depressant, antianxiety, antitussive, antidiabetic, relaxant effects on tracheal chains, laxative, prokinetic and hepatoprotective activities. Pharmacological studies have shown that the various health effects of R. damascena flowers can mainly be attributed to its large amount of polyphenolic components. Phenolics possess a wide range of pharmacological activities, such as antioxidants, free-radical scavengers, anticancer, anti-inflammatory, antimutagenic, and antidepressant, with flavonoids being the most numerous group of natural polyphenolic compounds. According to the technological process in the production of rose concrete (solvent extraction with non-polar solvents of fresh rose flowers), it can be assumed that the resulting plant residue would be as rich of polyphenolics, as the plant itself, and could be used for the development of novel products with promising health-promoting effect. Therefore, an optimisation of the extraction procedure of the by-product from the rose concrete production was carried out. An assay of the extracts in respect of their total polyphenols and total flavonoids content was performed. HPLC analysis of quercetin and kaempferol, the two main flavonoids found in R. damascena, was also carried out. The preliminary results have shown that the flavonoid content in the rose extracts is comparable to that of the green tea or Gingko biloba, and they could be used for the development of various products (food supplements, natural cosmetics and phyto-pharmaceutical formulation, etc.). The fact that they are derived from the by-product of industrial plant processing could add the marketing value of the final products in addition to the well-known reputation of the products obtained from Bulgarian roses (R. damascena Mill.).

Keywords: gas chromatography-mass-spectromrtry, dry extract, flavonoids, Rosa damascena Mill

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2066 Environmental Catalysts for Refining Technology Application: Reduction of CO Emission and Gasoline Sulphur in Fluid Catalytic Cracking Unit

Authors: Loganathan Kumaresan, Velusamy Chidambaram, Arumugam Velayutham Karthikeyani, Alex Cheru Pulikottil, Madhusudan Sau, Gurpreet Singh Kapur, Sankara Sri Venkata Ramakumar

Abstract:

Environmentally driven regulations throughout the world stipulate dramatic improvements in the quality of transportation fuels and refining operations. The exhaust gases like CO, NOx, and SOx from stationary sources (e.g., refinery) and motor vehicles contribute to a large extent for air pollution. The refining industry is under constant environmental pressure to achieve more rigorous standards on sulphur content in the fuel used in the transportation sector and other off-gas emissions. Fluid catalytic cracking unit (FCCU) is a major secondary process in refinery for gasoline and diesel production. CO-combustion promoter additive and gasoline sulphur reduction (GSR) additive are catalytic systems used in FCCU to assist the combustion of CO to CO₂ in the regenerator and regulate sulphur in gasoline faction respectively along with main FCC catalyst. Effectiveness of these catalysts is governed by the active metal used, its dispersion, the type of base material employed, and retention characteristics of additive in FCCU such as attrition resistance and density. The challenge is to have a high-density microsphere catalyst support for its retention and high activity of the active metals as these catalyst additives are used in low concentration compare to the main FCC catalyst. The present paper discusses in the first part development of high dense microsphere of nanocrystalline alumina by hydro-thermal method for CO combustion promoter application. Performance evaluation of additive was conducted under simulated regenerator conditions and shows CO combustion efficiency above 90%. The second part discusses the efficacy of a co-precipitation method for the generation of the active crystalline spinels of Zn, Mg, and Cu with aluminium oxides as an additive. The characterization and micro activity test using heavy combined hydrocarbon feedstock at FCC unit conditions for evaluating gasoline sulphur reduction activity are studied. These additives were characterized by X-Ray Diffraction, NH₃-TPD & N₂ sorption analysis, TPR analysis to establish structure-activity relationship. The reaction of sulphur removal mechanisms involving hydrogen transfer reaction, aromatization and alkylation functionalities are established to rank GSR additives for their activity, selectivity, and gasoline sulphur removal efficiency. The sulphur shifting in other liquid products such as heavy naphtha, light cycle oil, and clarified oil were also studied. PIONA analysis of liquid product reveals 20-40% reduction of sulphur in gasoline without compromising research octane number (RON) of gasoline and olefins content.

Keywords: hydrothermal, nanocrystalline, spinel, sulphur reduction

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2065 Analysis of Some Produced Inhibitors for Corrosion of J55 Steel in NaCl Solution Saturated with CO₂

Authors: Ambrish Singh

Abstract:

The corrosion inhibition performance of pyran (AP) and benzimidazole (BI) derivatives on J55 steel in 3.5% NaCl solution saturated with CO₂ was investigated by electrochemical, weight loss, surface characterization, and theoretical studies. The electrochemical studies included electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), electrochemical frequency modulation (EFM), and electrochemical frequency modulation trend (EFMT). Surface characterization was done using contact angle, scanning electron microscopy (SEM), and atomic force microscopy (AFM) techniques. DFT and molecular dynamics (MD) studies were done using Gaussian and Materials Studio softwares. All the studies suggested the good inhibition by the synthesized inhibitors on J55 steel in 3.5% NaCl solution saturated with CO₂ due to the formation of a protective film on the surface. Molecular dynamic simulation was applied to search for the most stable configuration and adsorption energies for the interaction of the inhibitors with Fe (110) surface.

Keywords: corrosion, inhibitor, EFM, AFM, DFT, MD

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2064 The Study of Wetting Properties of Silica-Poly (Acrylic Acid) Thin Film Coatings

Authors: Sevil Kaynar Turkoglu, Jinde Zhang, Jo Ann Ratto, Hanna Dodiuk, Samuel Kenig, Joey Mead

Abstract:

Superhydrophilic, crack-free thin film coatings based on silica nanoparticles were fabricated by dip-coating method. Both thermodynamic and dynamic effects on the wetting properties of the thin films were investigated by modifying the coating formulation via changing the particle-to-binder ratio and weight % of silica in solution. The formulated coatings were characterized by a number of analyses. Water contact angle (WCA) measurements were conducted for all coatings to characterize the surface wetting properties. Scanning electron microscope (SEM) images were taken to examine the morphology of the coating surface. Atomic force microscopy (AFM) analysis was done to study surface topography. The presence of hydrophilic functional groups and nano-scale roughness were found to be responsible for the superhydrophilic behavior of the films. In addition, surface chemistry, compared to surface roughness, was found to be a primary factor affecting the wetting properties of the thin film coatings.

Keywords: poly (acrylic acid), silica nanoparticles, superhydrophilic coatings, surface wetting

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2063 H₆P₂W₁₈O₆₂.14H₂O Catalyzed Synthesis of α-Aminophosphonates from Amino Acids Esters

Authors: Sarra Boughaba

Abstract:

α-aminophosphonates have found a wide range of applications in organic and medicinal chemistry; they are considered as pharmacological agents, anti-inflammatory antitumor agents, and antibiotics. A number of procedures have been developed for their synthesis. However, many of these methods suffer from some disadvantages such as long reaction times, environmental pollution, utilization of organic solvents, and expensive catalysts. In the past few years, heteropolyacids have received great attention as environmentally benign catalysts for organic synthetic processes, they possess unique physicochemical properties, such as super-acidity, high thermal and chemical stability, ability to accept and release electrons and high proton mobility, and the possibility of varying their acidity and oxidizing potential. In this context, an efficient and eco-friendly protocol has been described for the synthesis of α-aminophosphonates via one pot, three component reaction catalyzed by H₆P₂W₁₈O₆₂.14H₂O as reusable catalyst, by condensation of amino acids esters, various aromatic aldehydes and triethylphosphite under solvent-free conditions, the corresponding α-aminophosphonates were formed in good yields as racemic or diastereomericmixture. All the new products were systematically characterized by IR, MS, and ¹H, ¹³C-³¹P-NMR analyses. This method offers advantages such as simplicity workup with the green aspects by avoiding expensive catalysts and toxic solvents, good yields, short reaction times.

Keywords: amino acids esters, α-aminophosphonates, H₆P₂W₁₈O₆₂.14H₂O catalyst, green chemistry

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2062 Geometric, Energetic and Topological Analysis of (Ethanol)₉-Water Heterodecamers

Authors: Jennifer Cuellar, Angie L. Parada, Kevin N. S. Chacon, Sol M. Mejia

Abstract:

The purification of bio-ethanol through distillation methods is an unresolved issue at the biofuel industry because of the ethanol-water azeotrope formation, which increases the steps of the purification process and subsequently increases the production costs. Therefore, understanding the mixture nature at the molecular level could provide new insights for improving the current methods and/or designing new and more efficient purification methods. For that reason, the present study focuses on the evaluation and analysis of (ethanol)₉-water heterodecamers, as the systems with the minimum molecular proportion that represents the azeotropic concentration (96 %m/m in ethanol). The computational modelling was carried out with B3LYP-D3/6-311++G(d,p) in Gaussian 09. Initial explorations of the potential energy surface were done through two methods: annealing simulated runs and molecular dynamics trajectories besides intuitive structures obtained from smaller (ethanol)n-water heteroclusters, n = 7, 8 and 9. The energetic order of the seven stable heterodecamers determines the most stable heterodecamer (Hdec-1) as a structure forming a bicyclic geometry with the O-H---O hydrogen bonds (HBs) where the water is a double proton donor molecule. Hdec-1 combines 1 water molecule and the same quantity of every ethanol conformer; this is, 3 trans, 3 gauche 1 and 3 gauche 2; its abundance is 89%, its decamerization energy is -80.4 kcal/mol, i.e. 13 kcal/mol most stable than the less stable heterodecamer. Besides, a way to understand why methanol does not form an azeotropic mixture with water, analogous systems ((ethanol)10, (methanol)10, and (methanol)9-water)) were optimized. Topologic analysis of the electron density reveals that Hec-1 forms 33 weak interactions in total: 11 O-H---O, 8 C-H---O, 2 C-H---C hydrogen bonds and 12 H---H interactions. The strength and abundance of the most unconventional interactions (H---H, C-H---O and C-H---O) seem to explain the preference of the ethanol for forming heteroclusters instead of clusters. Besides, O-H---O HBs present a significant covalent character according to topologic parameters as the Laplacian of electron density and the relationship between potential and kinetic energy densities evaluated at the bond critical points; obtaining negatives values and values between 1 and 2, for those two topological parameters, respectively.

Keywords: ADMP, DFT, ethanol-water azeotrope, Grimme dispersion correction, simulated annealing, weak interactions

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2061 Stimulation of Liposomal Lipid Peroxidation by Ferrous Iron and Ascorbic Acid: Characterization and the Role of Inhibitors

Authors: Nada R. Abuknesha, John P. Morgan, Andrew J. Searle

Abstract:

Membrane lipids contain very high concentrations of polyunsaturated fatty acids (PUFAs), which makes them highly susceptible to damage caused by free radicals (FR). This damage due to lipid peroxidation (LP), over time can lead to the modification and disruption of the PUFAs in the lipid-membrane, leading to a compromise in its structural integrity and composition. The consequences of this are issues with membrane fluidity and the dysfunction of membrane proteins, which are said to be heavily associated with the propagation of neurological and behavioral disorders. Antioxidants can remove FR and tightly regulate the levels of reactive oxygen species (ROS) by scavenging them, inhibiting their formation and binding the metal ions that are required for catalyzing reactions that generate ROS in the first place. Liposomes have been extensively used as biological models for in vitro LP studies. The resemblance between the liposomal and membrane bilayer core make liposomal preparations a very useful tool to investigate LP and antioxidant activity. The objective of the investigation was to experimentally study the conditions that influence and promote the LP process; reduce or prevent LP using an in-vitro model of the lipid-membranes based on liposomal preparations. A synthetic liposomal model was prepared using pure soybean phosphatidylcholine and 0.2 M sodium phosphate buffer. A working stock solution of 2 mg/ml was prepared and the peroxidation process initiated by ascorbic acid and ferrous sulphate mixtures. The effects of several antioxidants (propyl gallate and L-cysteine) on the peroxidation process were monitored using a colorimetric test. This colorimetric test was based on the transformation of thiobarbituric acid by oxidized lipids into malondialdehyde (MDA). The absorbance was measured at 532 nm and % inhibition calculated. The absorbance values represent (proportional to) the amount of MDA formed during the test reactions. As the concentrations of propyl gallate and L-cysteine increased (7.5-12.5 µM), the levels of inhibition began to level off and almost come to a halt at 69 and 18%, respectively. When propyl gallate (non-aqueous) and L-cysteine (aqueous) were paired together, 80% of inhibition took place. This indicates that there may be two inhibitable components involved in the peroxidation process. One is accessible to only non-aqueous inhibitory agents (propyl gallate), and a smaller component which is only inhibitable by hydrophilic inhibitory agents (L-cysteine). The findings provide an outlook of the peroxidation process in a liposomal model. Future studies should focus on testing additional inhibitory compounds, additional metal ions, and also the addition of pure cellular components such as enzymes known to be involved in the peroxidation process. It would be interesting to investigate the nature and origin of the apparently two peroxidation components of the liposomal model. This may lead to further and deeper insight into the complex peroxidation processes which occur in cells.

Keywords: antioxidants, liposomes, lipid peroxidation, malondialdehyde

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2060 Parabens, Paraben Metabolites and Triclocarban in Sediment Samples from the Trondheim Fjord, Norway

Authors: Kristine Vike-Jonas, Susana V. Gonzalez, Olav L. Bakkerud, Karoline S. Gjelstad, Shazia N. Aslam, Øyvind Mikkelsen, Alexandros Asimakopoulos

Abstract:

P-hydrobenzoic acid esters (parabens), paraben metabolites, and triclocarban (TCC) are a group of synthetic antimicrobials classified as endocrine disrupting chemicals (EDCs) and emerging pollutants. The aim of this study was to investigate the levels of these compounds in sediment near the effluent of a wastewater treatment plant (WWTP) in the Trondheim Fjord, Norway. Paraben, paraben metabolites, and TCC are high volume production chemicals that are found in a range of consumer products, especially pharmaceuticals and personal care products (PCPs). In this study, six parabens (methyl paraben; MeP, ethyl paraben; EtP, propyl paraben; PrP, butyl paraben; BuP, benzyl paraben; BezP, heptyl paraben; HeP), four paraben metabolites (4-hydroxybenzoic acid; 4-HB, 3,4-dihydroxybenzoic acid; 3,4-DHB, methyl protocatechuic acid; OH-MeP, ethyl protocatechuic acid; OH-EtP) and TCC were determined by ultra-high performance liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) in 64 sediment samples from 10 different locations outside Trondheim, Norway. Of these 11 target analytes, four were detected in 40 % or more of the samples. The sum of six parabens (∑Parabens), four paraben metabolites (∑Metabolites) and TCC in sediment ranged from 4.88 to 11.56 (mean 6.81) ng/g, 52.16 to 368.28 (mean 93.89) ng/g and 0.53 to 3.65 (mean 1.50) ng/g dry sediment, respectively. Pearson correlation coefficients indicated that TCC was positively correlated with OH-MeP, but negatively correlated with 4-HB. To the best of the author’s knowledge, this is the first time parabens, paraben metabolites and TCC have been reported in the Trondheim Fjord.

Keywords: parabens, liquid chromatography, sediment, tandem mass spectrometry

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2059 Comparison of Physico-Mechanical Properties of Superplasticizer Stabilized Graphene Oxide and Carbon Nanotubes Reinforced Cement Nanocomposites

Authors: Ramanjit Kaur, N. C. Kothiyal

Abstract:

The present study compares the improved mechanical strength of cement mortar nanocomposites (CNCs) using polycarboxylate superplasticizer (PCE-SP) stabilized graphene oxide or functionalized carbon nanotubes (SP-GO and SP-FCNT) as reinforcing agents. So, in the present study, GO, and FCNT have been sterically stabilized via superplasticizer. The obtained results have shown that a dosage of 0.02 wt% of SP-GO and 0.08 wt% of SP-FCNTs showed an improvement in compressive strength by 23.2% and 16.5%, respectively. On the other hand, incorporation of 0.04% SP-GO and SP-FCNT resulted in an enhanced split tensile strength of 38.5% and 35.8%, respectively, as compared to the control sample at 90 days of curing. Mercury Intrusion Porosimetry (MIP) observations presented a decline in the porosity of 0.02% SP-GO-CNCs and 0.08% SP-FCNT-CNCs by 25% and 31% in comparison to the control sample. The improved hydration of CNCs contributing to the enhancement of physicomechanical strength has also been shown by SEM and XRD studies.

Keywords: graphene oxide, functionalized CNTs, steric stabilization, microstructure, crystalline behavior, pore structure refinement

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2058 In Silico Design of Dual Allosteric Inhibitors of Rapidly Accelerated Fibrosarcoma (RAF) Kinase and Mitogen-Activated Protein Kinase (MEK) Kinase for Cancer Treatment

Authors: Nicholas A. Nesh

Abstract:

We present a computational design of new, druglike small molecules that could allosterically inhibit several kinases implicated in cancer development. A MAPK protein pathway transfers signals from the cell's surface to the cell's nucleus. If a protein in the pathway is mutated, it can become stuck in an ‘on’ or ‘off’ position. This can lead to cancer development. Mitogen-activated protein kinases (MAPKs) are a part of a MAPK pathway and are involved in cell proliferation and apoptosis. Many cancer drugs are MAPK inhibitors (MAPKi). Although MAPKi decreases cancer growth and spread, it is often accompanied by a formation of bypass signaling. Consequently, most patients develop MAPKi resistance within a year. Therefore, concurrent inhibition of both MAPKs and kinases involved in the bypass signaling is needed to overcome this resistance. Most inhibitors bind to the kinase catalytic site. However, these sites are very similar in many kinases, making them difficult to target specifically. The specificity is important, since drugs that broadly inhibit several kinases may damage healthy tissues, leading to side effects. Allosteric sites vary greatly between different kinases, allowing for selective binding. A MAPK pathway is activated by a mitogen-activated protein kinase (MEK) kinase, while MEK is activated by a Raf kinase. There are three Raf kinases, A-Raf, B-Raf, c-Raf. Their mutations have been implicated in cancers. B-Raf can effectively be inhibited by a small molecule dabrafenib. MEK inhibitors are promising for the treatment of some cancers with B-Raf mutations. MEK kinases, MEK1 and MEK2, can be inhibited by a drug trametinib. Combined therapy with trametinib and dabrafenib was found to be much more effective than a dabrafenib monotherapy. In cancer cells with mutant B-Raf, the catalytic-site inhibitors of B-Raf effectively constrain the kinase. However, they also promote the dimerization of B-Raf with either itself or c-Raf. This, in turn, can boost c-Raf activation if an upstream Raf-activator is mutated. A tumor development can be arrested by inhibition of the c-Raf kinase. In this work, we used the Deep View program to analyze the catalytic and allosteric sites of B-Raf, c-Raf, and MEK1/2. New putative inhibitors were obtained by atomic modifications of the known single-kinase inhibitors. The Osiris DataWarrior program was used to calculate the druglike properties of the designed molecules. Molecules with optimal druglike properties and no indicated toxic risks were docked to B-Raf, c-Raf, or MEK1/2 using the ArgusLab program. Binding energies of their stable complexes were calculated. Several promising inhibitors were identified. When the designed molecules bound allosterically to a kinase, they modified the shape of the catalytic site. This precluded the binding of the ATP molecule, which could potentially impede cancer advancement. Our findings, coupled with prior experimental studies of the known Raf and MEK inhibitors, suggest that the molecules designed here may be potent simultaneous inhibitors of B-Raf, c-Raf, and MEK1/2 at their allosteric sites. They may achieve increased therapeutic response in tumors with either B-Raf mutations or mutations of upstream activators of Raf.

Keywords: allosteric inhibition, cancer, MEK kinases, Raf kinases

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2057 Crystallization Based Resolution of Enantiomeric and Diastereomeric Derivatives of myo-Inositol

Authors: Nivedita T. Patil, M. T. Patil, M. S. Shashidhar, R. G. Gonnade

Abstract:

Cyclitols are cycloalkane polyols which have raise attention since they have numerous biological and pharmaceutical properties. Among these, inositols are important cyclitols, which constitute a group of naturally occurring polyhydric alcohols. Myo, scyllo, allo, neo, D-chiro- are naturally occurring structural isomer of inositol while other four isomers (L-chiro, allo, epi-, and cis-inositol) are derived from myo-inositol by chemical synthesis. Myo-inositol, most abundant isomer, plays an important role in signal transduction process and for the treatment of type 2 diabetes, bacterial infections, stimulation of menstruation, ovulation in polycystic ovary syndrome, improvement of osteogenesis, and in treatment of neurological disorders. Considering the vast application of the derivatives, it becomes important to supply these compounds for further studies in quantitative amounts, but the synthesis of suitably protected chiral inositol derivatives is the key intermediates in most of the synthesis which is difficult. Chiral inositol derivatives could also be of interest to synthetic organic chemists as they could serve as potential starting materials for the synthesis of several natural products and their analogs. Thus, obtaining chiral myo-inositol derivatives in a more eco-friendly way is need for current inositol chemistry. Thus, the resolution of nonracemates by preferential crystallization of enantiomers has not been reported as a method for inositol derivatives. We are optimistic that this work might lead to the development of the two tosylate enantiomers as synthetic chiral pool molecules for organic synthesis. Resolution of racemic 4-O-benzyl 6-O-tosyl myo-inositol 1, 3, 5 orthoformate was successfully achieved on multigram scale by preferential crystallization, which is more scalable, eco-friendly method of separation than other reported methods. The separation of the conglomeric mixture of tosylate was achieved by suspending the mixture in ethyl acetate till the level of saturation is obtained. To this saturated clear solution was added seed crystal of the desired enantiomers. The filtration of the precipitated seed was carried out at its filtration window to get enantiomerically enriched tosylate, and the process was repeated alternatively. These enantiomerically enriched samples were recrystallized to get tosylate as pure enantiomers. The configuration of the resolved enantiomers was determined by converting it to previously reported dibenzyl ether myo-inositol, which is an important precursor for mono- and tetraphosphates. We have also developed a convenient and practical method for the preparation of enantiomeric 4-O and 6-O-allyl myo-inositol orthoesters by resolution of diastereomeric allyl dicamphante orthoesters on multigram scale. These allyl ethers can be converted to other chiral protected myo-inositol derivatives using routine synthetic transformations. The chiral allyl ethers can be obtained in gram quantities, and the methods are amenable to further scale-up due to the simple procedures involved. We believe that the work described enhances the pace of research to understand the intricacies of the myo-inositol cycle as the methods described provide efficient access to enantiomeric phosphoinositols, cyclitols, and their derivatives from the abundantly available myo-inositol as a starting material.

Keywords: cyclitols, diastereomers, enantiomers, myo-inositol, preferential crystallization, signal transduction

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2056 Computational Modelling of Epoxy-Graphene Composite Adhesive towards the Development of Cryosorption Pump

Authors: Ravi Verma

Abstract:

Cryosorption pump is the best solution to achieve clean, vibration free ultra-high vacuum. Furthermore, the operation of cryosorption pump is free from the influence of electric and magnetic fields. Due to these attributes, this pump is used in the space simulation chamber to create the ultra-high vacuum. The cryosorption pump comprises of three parts (a) panel which is cooled with the help of cryogen or cryocooler, (b) an adsorbent which is used to adsorb the gas molecules, (c) an epoxy which holds the adsorbent and the panel together thereby aiding in heat transfer from adsorbent to the panel. The performance of cryosorption pump depends on the temperature of the adsorbent and hence, on the thermal conductivity of the epoxy. Therefore we have made an attempt to increase the thermal conductivity of epoxy adhesive by mixing nano-sized graphene filler particles. The thermal conductivity of epoxy-graphene composite adhesive is measured with the help of indigenously developed experimental setup in the temperature range from 4.5 K to 7 K, which is generally the operating temperature range of cryosorption pump for efficiently pumping of hydrogen and helium gas. In this article, we have presented the experimental results of epoxy-graphene composite adhesive in the temperature range from 4.5 K to 7 K. We have also proposed an analytical heat conduction model to find the thermal conductivity of the composite. In this case, the filler particles, such as graphene, are randomly distributed in a base matrix of epoxy. The developed model considers the complete spatial random distribution of filler particles and this distribution is explained by Binomial distribution. The results obtained by the model have been compared with the experimental results as well as with the other established models. The developed model is able to predict the thermal conductivity in both isotropic regions as well as in anisotropic region over the required temperature range from 4.5 K to 7 K. Due to the non-empirical nature of the proposed model, it will be useful for the prediction of other properties of composite materials involving the filler in a base matrix. The present studies will aid in the understanding of low temperature heat transfer which in turn will be useful towards the development of high performance cryosorption pump.

Keywords: composite adhesive, computational modelling, cryosorption pump, thermal conductivity

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2055 TiO2 Nanowires as Efficient Heterogeneous Photocatalysts for Waste-Water Treatment

Authors: Gul Afreen, Sreedevi Upadhyayula, Mahendra K. Sunkara

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One-dimensional (1D) nanostructures like nanowires, nanotubes, and nanorods find variety of practical application owing to their unique physico-chemical properties. In this work, TiO2 nanowires were synthesized by direct oxidation of titanium particles in a unique microwave plasma jet reactor. The prepared TiO2 nanowires manifested the flexible features, and were characterized by using X-ray diffraction, Brunauer-Emmett-Teller (BET) surface area analyzer, UV-Visible and FTIR spectrophotometers, Scanning electron microscope, and Transmission electron microscope. Further, the photodegradation efficiency of these nanowires were tested against toxic organic dye like methylene blue (MB) and the results were compared with the commercial TiO2. It was found that TiO2 nanowires exhibited superior photocatalytic performance (89%) as compared to commercial TiO2 (75%) after 60 min of reaction. This is attributed to the lower recombination rate and increased interfacial charge transfer in TiO2 nanowire. Pseudo-first order kinetic modelling performed with the experimental results revealed that the rate constant of photodegradation in case of TiO2 nanowire was 1.3 times higher than that of commercial TiO2. Superoxide radical (O2˙) was found to be the major contributor in the photodegradation mechanism. Based on the trapping experiments, a plausible mechanism of the photocatalytic reaction is discussed.

Keywords: heterogeneous catalysis, photodegradation, reactive oxygen species, TiO₂ nanowires

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2054 Methyltrioctylammonium Chloride as a Separation Solvent for Binary Mixtures: Evaluation Based on Experimental Activity Coefficients

Authors: B. Kabane, G. G. Redhi

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An ammonium based ionic liquid (methyltrioctylammonium chloride) [N₈ ₈ ₈ ₁] [Cl] was investigated as an extraction potential solvent for volatile organic solvents (in this regard, solutes), which includes alkenes, alkanes, ketones, alkynes, aromatic hydrocarbons, THF, alcohols, thiophene, water and acetonitrile based on the experimental activity coefficients at infinite dilution. The measurements were conducted by the use of gas-liquid chromatography at four different temperatures (313.15 to 343.15) K. Experimental data of activity coefficients at infinite dilution obtained across the examined temperatures was used in order to calculate the physicochemical properties at infinite dilution such as partial molar excess enthalpy, Gibbs free energy, and entropy term. Capacity and selectivity data for selected petrochemical extraction problems (heptane/thiophene, heptane/benzene, cyclohaxane/cyclohexene, hexane/toluene, hexane/hexene) were computed from activity coefficients at infinite dilution data and compared to the literature values with other ionic liquids. Evaluation of activity coefficients at infinite dilution expands the knowledge and provides a good understanding related to the interactions between the ionic liquid and the investigated compounds.

Keywords: separation, activity coefficients, methyltrioctylammonium chloride, ionic liquid, capacity

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2053 Modelling and Simulation of Bioethanol Production from Food Waste Using CHEMCAD Software

Authors: Kgomotso Matobole, Noluzuko Monakali, Hilary Rutto, Tumisang Seodigeng

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On a global scale, there is an alarming generation of food waste. Food waste is generated across the food supply chain. Worldwide urbanization, as well as global economic growth, have contributed to this amount of food waste the environment is receiving. Food waste normally ends on illegal dumping sites when not properly disposed, or disposed to landfills. This results in environmental pollution due to inadequate waste management practices. Food waste is rich in organic matter and highly biodegradable; hence, it can be utilized for the production of bioethanol, a type of biofuel. In so doing, alternative energy will be created, and the volumes of food waste will be reduced in the process. This results in food waste being seen as a precious commodity in energy generation instead of a pollutant. The main aim of the project was to simulate a biorefinery, using a software called CHEMCAD 7.12. The resulting purity of the ethanol from the simulation was 98.9%, with the feed ratio of 1: 2 for food waste and water. This was achieved by integrating necessary unit operations and optimisation of their operating conditions.

Keywords: fermentation, bioethanol, food waste, hydrolysis, simulation, modelling

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2052 Cyclic Voltammetry and Molecular Docking Study of the Interactions of N’- ferrocenylmethyl-N'-phenylbenzohydrazide -hydrazide with DNA

Authors: Hanane Mouada, Touhami Lanez

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we have a tendency to report during this manuscript the interaction of N’- ferrocenylmethyl-N'-phenylbenzohydrazide (FH) with deoxyribonucleic acid using cyclic voltammetry and molecular docking. The variations within the cyclic voltammetry behavior of various concentrations of FH with deoxyribonucleic acid have been evaluated. Molecular docking was used to anticipate the modes of connections of the FH with deoxyribonucleic acid. Auto dock outcomes show that the modes of interactions between FH and DNA helix may be considered as electrostatic. To calculate the binding ability of the FH with DNA we utilized voltammetry information. The binding constant and Gibbs free energy for the FH-DNA complex have been estimated as 6109, 49 M−1 and −21,6 kcal/mol, respectively. The docking studies yield acceptable approximation with experimental data and explain the sites of binding.

Keywords: N’-ferrocenylmethyl-N'-phenylbenzohydrazide, DNA interaction, cyclic voltammetry, interaction mode, molecular docking

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2051 Process Development of a Versatile Hydrogen Technology for Energy Conversion and Storage

Authors: Hongqiang Li, Adrian Vega, Stacey Reinwald, Wenyu Zhang, Sam Suppiah

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Hydrogen is a clean fuel that can store energy from various sources such as nuclear and solar. A hybrid copper-chlorine (Cu-Cl) cycle (trademarked as HCuTECᵀᴹ) is presented in this paper for hydrogen production from water. Majority of energy required by this cycle is heated at temperatures less than 550°C. With its unique features such as low process temperature, the HCuTECᵀᴹ has versatility and compatibility to different heat supplies. The HCuTECᵀᴹ technology is under vigorous development at Canadian Nuclear Laboratories (CNL). Current focus is to demonstrate a fully integrated process at a hydrogen production rate of 100 g/day. The HCuTECᵀᴹ process consists of four main steps: electrolysis, separation, hydrolysis and thermolysis. Hydrolysis of CuCl₂ is the most difficult step, mostly due to the competing side reactions at hydrolysis temperatures. In an effort to identify the optimal conditions of the hydrolysis reaction, a factorial design method was employed to study the experimental parameters. The hydrolysis products were analyzed by X-ray diffraction (XRD). The maximum yield of Cu₂OCl₂ was found to be 91.4 wt% at a steam-to-CuCl₂ ratio of 20, a nitrogen-to-steam ratio of 4, a reaction time of 30 min, and particle sizes below 150 µm. The factorial analysis revealed that longer reaction time, smaller particle size and higher steam-to-CuCl₂ ratio would favour a higher yield of Cu₂OCl₂. Particle size was the only significant factor for the yield of CuCl. Larger particle size favoured minimal CuCl yield, but was unfavourable to achieving the maximum Cu₂OCl₂ yield. Results from this study provided some basic information required for further development of the hydrolysis step in the HCuTECᵀᴹ process.

Keywords: copper-chlorine cycle, factorial design, HCuTEC, hydrogen production, hydrolysis, thermochemical process

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2050 Synthesis and Characterization of Anti-Psychotic Drugs Based DNA Aptamers

Authors: Shringika Soni, Utkarsh Jain, Nidhi Chauhan

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Aptamers are recently discovered ~80-100 bp long artificial oligonucleotides that not only demonstrated their applications in therapeutics; it is tremendously used in diagnostic and sensing application to detect different biomarkers and drugs. Synthesizing aptamers for proteins or genomic template is comparatively feasible in laboratory, but drugs or other chemical target based aptamers require major specification and proper optimization and validation. One has to optimize all selection, amplification, and characterization steps of the end product, which is extremely time-consuming. Therefore, we performed asymmetric PCR (polymerase chain reaction) for random oligonucleotides pool synthesis, and further use them in Systematic evolution of ligands by exponential enrichment (SELEX) for anti-psychotic drugs based aptamers synthesis. Anti-psychotic drugs are major tranquilizers to control psychosis for proper cognitive functions. Though their low medical use, their misuse may lead to severe medical condition as addiction and can promote crime in social and economical impact. In this work, we have approached the in-vitro SELEX method for ssDNA synthesis for anti-psychotic drugs (in this case ‘target’) based aptamer synthesis. The study was performed in three stages, where first stage included synthesis of random oligonucleotides pool via asymmetric PCR where end product was analyzed with electrophoresis and purified for further stages. The purified oligonucleotide pool was incubated in SELEX buffer, and further partition was performed in the next stage to obtain target specific aptamers. The isolated oligonucleotides are characterized and quantified after each round of partition, and significant results were obtained. After the repetitive partition and amplification steps of target-specific oligonucleotides, final stage included sequencing of end product. We can confirm the specific sequence for anti-psychoactive drugs, which will be further used in diagnostic application in clinical and forensic set-up.

Keywords: anti-psychotic drugs, aptamer, biosensor, ssDNA, SELEX

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2049 Photocatalytic Degradation of Toxic Phenols Using Zinc Oxide Doped Prussian Blue Nanocomposite

Authors: Rachna, Uma Shanker

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Aromatic phenols, being priority pollutants, are found in various industrial effluents and seeking the attention of environmentalists worldwide, owing to their life-threatening effects. In the present study, the coupling of zinc oxide with Prussian blue was achieved involving co-precipitation synthesis process using Azadirachta indica plant extract. The fabricated nanocatalyst was employed for the sunlight mediated photodegradation of various phenols (Phenol, 3-Aminophenol, and 2,4-Dinitrophenol). Doping of zinc oxide with Prussian blue caused an increase in the surface area to value 80.109 m²g⁻¹ and also enhanced the semiconducting tendency of the nanocomposite with band gap energy 1.101 eV. The experiment was performed at different parameters of phenols concentration, catalyst amount, pH, time, and exposure of sunlight. The obtained results showed a lower elimination of 2,4-DNP (93%) than 3-AP (97%) and phenol (95%) owing to their molecular weight and basicity differences. In comparison to the starting material (zinc oxide and Prussian blue), nanocomposite was more capable in degrading the phenols and lowered the t1/2 value of phenol (4.405 h), 3-AP (4.04 h) and 2,4-DNP (4.68 h) to a greater extent. Effect of different foreign anions was also studied to check nanocomposite’s liability under natural conditions. The extent of charge recombination being the most limiting factor in the photodegradation of pollutants was determined through the photoluminescence. Sunlight active [email protected] nanocomposite was proven to exhibit good catalytic ability up to 10 cycles.

Keywords: nanocomposite, phenols, photodegradation, sunlight, water

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2048 Magnetic Nano-Composite of Self-Doped Polyaniline Nanofibers for Magnetic Dispersive Micro Solid Phase Extraction Applications

Authors: Hatem I. Mokhtar, Randa A. Abd-El-Salam, Ghada M. Hadad

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An improved nano-composite of self-doped polyaniline nanofibers and silica-coated magnetite nanoparticles were prepared and evaluated for suitability to magnetic dispersive micro solid-phase extraction. The work focused on optimization of the composite capacity to extract four fluoroquinolones (FQs) antibiotics, ciprofloxacin, enrofloxacin, danofloxacin, and difloxacin from water and improvement of composite stability towards acid and atmospheric degradation. Self-doped polyaniline nanofibers were prepared by oxidative co-polymerization of aniline with anthranilic acid. Magnetite nanopariticles were prepared by alkaline co-precipitation and coated with silica by silicate hydrolysis on magnetite nanoparticles surface at pH 6.5. The composite was formed by self-assembly by mixing self-doped polyaniline nanofibers with silica-coated magnetite nanoparticles dispersions in ethanol. The composite structure was confirmed by transmission electron microscopy (TEM). Self-doped polyaniline nanofibers and magnetite chemical structures were confirmed by FT-IR while silica coating of the magnetite was confirmed by Energy Dispersion X-ray Spectroscopy (EDS). Improved stability of the composite magnetic component was evidenced by resistance to degrade in 2N HCl solution. The adsorption capacity of self-doped polyaniline nanofibers based composite was higher than previously reported corresponding composite prepared from polyaniline nanofibers instead of self-doped polyaniline nanofibers. Adsorption-pH profile for the studied FQs on the prepared composite revealed that the best pH for adsorption was in range of 6.5 to 7. Best extraction recovery values were obtained at pH 7 using phosphate buffer. The best solvent for FQs desorption was found to be 0.1N HCl in methanol:water (8:2; v/v) mixture. 20 mL of Spiked water sample with studied FQs were preconcentrated using 4.8 mg of composite and resulting extracts were analysed by HPLC-UV method. The prepared composite represented a suitable adsorbent phase for magnetic dispersive micro-solid phase application.

Keywords: fluoroquinolones, magnetic dispersive micro extraction, nano-composite, self-doped polyaniline nanofibers

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2047 2-Thioimidazole Analogues: Synthesis, in silico Studies and in vitro Anticancer and Antiprotozoal Evaluation

Authors: Drashti G. Daraji, Rosa E. Moo-Puc, Hitesh D. Patel

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Substituted 2-Thioimidazole analogues have been synthesized and confirmed by advanced spectroscopic techniques. Among them, ten compounds have been selected and evaluated for their in vitro anti-cancer activity at the National Cancer Institute (NCI) for testing against a panel of 60 different human tumor cell lines derived from nine neoplastic cancer types. Furthermore, synthesized compounds were tested for their in vitro antiprotozoal activity, and none of them exhibited significant potency against antiprotozoans. It was observed that the tested all compounds seem effective on the UACC-62 melanoma cancer cell line as compared to other cancer cell lines and also exhibited the least potent in the Non-Small Cell Lung Cancer cell line in one-dose screening. In silico studies of these derivatives were carried out by molecular docking techniques and Absorption, Distribution, Metabolism, and Excretion (ADME) using Schrödinger software to find potent B-Raf kinase inhibitor (PDB ID: 3OG7). All the compounds have been performed for docking study; Compound D4 has a good docking score for melanoma cancer as compared with other.

Keywords: anticancer activity, cancer cell line, 2-thio imidazole, one-dose assay, molecular docking

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2046 Functionalized Single Walled Carbon Nanotubes: Targeting, Cellular Uptake, and Applications in Photodynamic Therapy

Authors: Prabhavathi Sundaram, Heidi Abrahamse

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In recent years, nanotechnology coupled with photodynamic therapy (PDT) has received considerable attention in terms of improving the effectiveness of drug delivery in cancer therapeutics. The development of functionalized single-walled carbon nanotubes (SWCNTs) has become revolutionary in targeted photosensitizers delivery since it improves the therapeutic index of drugs. The objective of this study was to prepare, characterize and evaluate the potential of functionalized SWCNTs using hyaluronic acid and loading it with photosensitizer and to effectively target colon cancer cells. The single-walled carbon nanotubes were covalently functionalized with hyaluronic acid and the loaded photosensitizer by non-covalent interaction. The photodynamic effect of SWCNTs is detected under laser irradiation in vitro. The hyaluronic acid-functionalized nanocomposites had a good affinity with CD44 receptors, and it avidly binds on to the surface of CACO-2 cells. The cellular uptake of nanocomposites was studied using fluorescence microscopy using lyso tracker. The anticancer activity of nanocomposites was analyzed in CACO-2 cells using different studies such as cell morphology, cell apoptosis, and nuclear morphology. The combined effect of nanocomposites and PDT improved the therapeutic effect of cancer treatment. The study suggested that the nanocomposites and PDT have great potential in the treatment of colon cancer.

Keywords: colon cancer, hyaluronic acid, single walled carbon nanotubes, photosensitizers, photodynamic therapy

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2045 Waste Bone Based Catalyst: Characterization and Esterification Application

Authors: Amit Keshav

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Waste bone, produced in large quantity (8-10 kg./day) from a slaughterhouse, could be a cheap (cost $0.20 per kg) substitute for commercial catalysts. In the present work, catalyst for esterification reaction was prepared from waste bone and characterized by various techniques. Bone was deoiled and then sulfonated. Fourier-transform infrared spectroscopy (FTIR) spectra of prepared catalyst predicted –OH vibration at 3416 and 1630 cm⁻¹, S-O stretching at 1124 cm⁻¹ and intense bands of hydroxypatite in a region between 500 and 700 cm⁻¹. X-ray diffraction (XRD) predicts peaks of hydroxyapatite, CaO, and tricalcium phosphate. Scanning electron microscope (SEM) was employed to reveal the presence of non-uniformity deposited fine particles on the catalyst surface that represents active acidic sites. The prepared catalyst was employed to study its performance on esterification reaction between acrylic acid and ethanol in a molar ratio of 1:1 at a set temperature of 60 °C. Results show an equilibrium conversion of 49% which is matched to the commercial catalysts employed in literature. Thus waste bone could be a good catalyst for acrylic acid removal from waste industrial streams via the process of esterification.Keywords— Heterogeneous catalyst, characterization, esterification, equilibrium conversion

Keywords: heterogeneous catalyst, characterization, esterification, equilibrium conversion

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2044 Adsorption of Peppermint Essential Oil by Polypropylene Nanofiber

Authors: Duduku Krishnaiah, S. M. Anisuzzaman, Kumaran Govindaraj, Chiam Chel Ken, Zykamilia Kamin

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Pure essential oil is highly demanded in the market since most of the so-called pure essential oils in the market contains alcohol. This is because of the usage of alcohol in separating oil and water mixture. Removal of pure essential oil from water without using any chemical solvent has become a challenging issue. Adsorbents generally have the properties of separating hydrophobic oil from hydrophilic mixture. Polypropylen nanofiber is a thermoplastic polymer which is produced from propylene. It was used as an adsorbent in this study. Based on the research, it was found that the polypropylene nanofiber was able to adsorb peppermint oil from the aqueous solution over a wide range of concentration. Based on scanning electron microscope (SEM), nanofiber has very small nano diameter fiber size in average before the adsorption and larger scaled average diameter of fibers after adsorption which indicates that smaller diameter of nanofiber enhances the adsorption process. The adsorption capacity of peppermint oil increases as the initial concentration of peppermint oil and amount of polypropylene nanofiber used increases. The maximum adsorption capacity of polypropylene nanofiber was found to be 689.5 mg/g at (T= 30°C). Moreover, the adsorption capacity of peppermint oil decreases as the temperature of solution increases. The equilibrium data of polypropylene nanofiber is best represented by Freundlich isotherm with the maximum adsorption capacity of 689.5 mg/g. The adsorption kinetics of polypropylene nanofiber was best represented by pseudo-second order model.

Keywords: nanofiber, adsorption, peppermint essential oil, isotherms, adsorption kinetics

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2043 Enhancing the Structural and Electrochemical Performance of Li-Rich Layered Metal Oxides Cathodes for Li-Ion Battery by Coating with the Active Material

Authors: Cyril O. Ehi-Eromosele, Ajayi Kayode

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The Li-rich layered metal oxides (LLO) are the most promising candidates for promising electrodes of high energy Li-ion battery (LIB). In literature, these electrode system has either been designed as a hetero-structure of the primary components (composite) or as a core-shell structure with improved electrochemistry reported for both configurations when compared with its primary components. With the on-going efforts to improve on the electrochemical performance of the LIB, it is important to investigate comparatively the structural and electrochemical characteristics of the core-shell like and ‘composite’ forms of these materials with the same compositions and synthesis conditions which could influence future engineering of these materials. Therefore, this study concerns the structural and electrochemical properties of the ‘composite’ and core-shell like LLO cathode materials with the same nominal composition of 0.5Li₂MnO₃-0.5LiNi₀.₅Mn₀.₃Co₀.₂O₂ (LiNi₀.₅Mn₀.₃Co₀.₂O₂ as core and Li₂MnO₃ as the shell). The results show that the core-shell sample (–CS) gave better electrochemical performance than the ‘composite’ sample (–C). Both samples gave the same initial charge capacity of ~300 mAh/g when cycled at 10 mA/g and comparable charge capacity (246 mAh/g for the –CS sample and 240 mAh/g for the –C sample) when cycled at 200 mA/g. However, the –CS sample gave a higher initial discharge capacity at both current densities. The discharge capacity of the –CS sample was 232 mAh/g and 164 mAh/g while the –C sample is 208 mAh/g and 143 mAh/g at the current densities of 10 mA/g and 200 mA/g, respectively. Electrochemical impedance spectroscopy (EIS) results show that the –CS sample generally exhibited a smaller resistance than the –C sample both for the uncycled and after 50th cycle. Detailed structural analysis is on-going, but preliminary results show that the –CS sample had bigger unit cell volume and a higher degree of cation mixing. The thermal stability of the –CS sample was higher than the –C sample. XPS investigation also showed that the pristine –C sample gave a more reactive surface (showing formation of carbonate species to a greater degree) which could result in the greater resistance seen in the EIS result. To reinforce the results obtained for the 0.5Li₂MnO₃-0.5LiNi₀.₅Mn₀.₃Co₀.₃O₂ composition, the same investigations were extended to another ‘composite’ and core-shell like LLO cathode materials also with the same nominal composition of 0.5Li₂MnO₃-0.5LiNi₀.₃Mn₀.₃Co₀.₃O₂. In this case, the aim was to determine the electrochemical performance of the material using a low Ni content (LiNi₀.₃Mn₀.₃Co₀.₃O₂) as the core to clarify the contributions of the core-shell configuration to the electrochemical performance of these materials. Ni-rich layered oxides show active catalytic surface leading to electrolyte oxidation resulting in poor thermal stability and cycle life. Here, the core-shell sample also gave better electrochemical performance than the ‘composite’ sample with 0.5Li₂MnO₃-0.5LiNi₀.₃Mn₀.₃Co₀.₃O₂ composition. Furthermore, superior electrochemical performance was also recorded for the core-shell like spinel modified LLO (0.5Li₂MnO₃-0.45LiNi₀.₅Mn₀.₃Co₀.₂O₂-0.05LiNi₀.₅Mn₁.₅O₄) when compared to the composite system. These results show that the core-shell configuration can generally be used to improve the structural and electrochemical properties of the LLO and spinel modified LLO materials.

Keywords: lithium-ion battery, lithium rich oxide cathode, core-shell structure, composite structure

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