Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 2229

World Academy of Science, Engineering and Technology

[Chemical and Molecular Engineering]

Online ISSN : 1307-6892

2229 Mechanistic Understanding of the Difference in two Strains Cholerae Causing Pathogens and Predicting Therapeutic Strategies for Cholera Patients Affected with new Strain Vibrio Cholerae El.tor. Using Constrain-based Modelling

Authors: Faiz Khan Mohammad, Saumya Ray Chaudhari, Raghunathan Rengaswamy, Swagatika Sahoo

Abstract:

Cholera caused by pathogenic gut bacteria Vibrio Cholerae (VC), is a major health problem in developing countries. Different strains of VC exhibit variable responses subject to different extracellular medium (Nag et al, Infect Immun, 2018). In this study, we present a new approach to model the variable VC responses in mono- and co-cultures, subject to continuously changing growth medium, which is otherwise difficult via simple FBA model. Nine VC strain and seven E. coli (EC) models were assembled and considered. A continuously changing medium is modelled using a new iterative-based controlled medium technique (ITC). The medium is appropriately prefixed with the VC model secretome. As the flux through the bacteria biomass increases secretes certain by-products. These products shall add-on to the medium, either deviating the nutrient potential or block certain metabolic components of the model, effectively forming a controlled feed-back loop. Different VC models were setup as monoculture of VC in glucose enriched medium, and in co-culture with VC strains and EC. Constrained to glucose enriched medium, (i) VC_Classical model resulted in higher flux through acidic secretome suggesting a pH change of the medium, leading to lowering of its biomass. This is in consonance with the literature reports. (ii) When compared for neutral secretome, flux through acetoin exchange was higher in VC_El tor than the classical models, suggesting El tor requires an acidic partner to lower its biomass. (iii) Seven of nine VC models predicted 3-methyl-2-Oxovaleric acid, mysirtic acid, folic acid, and acetate significantly affect corresponding biomass reactions. (iv) V. parhemolyticus and vulnificus were found to be phenotypically similar to VC Classical strain, across the nine VC strains. The work addresses the advantage of the ITC over regular flux balance analysis for modelling varying growth medium. Future expansion to co-cultures, potentiates the identification of novel interacting partners as effective cholera therapeutics.

Keywords: cholera, vibrio cholera El. tor, vibrio cholera classical, acetate

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2228 Preparation and Characterization of a Nickel-Based Catalyst Supported by Silica Promoted by Cerium for the Methane Steam Reforming Reaction

Authors: Ali Zazi, Ouiza Cherifi

Abstract:

Natural gas currently represents a raw material of choice for the manufacture of a wide range of chemical products via synthesis gas, among the routes of transformation of methane into synthesis gas The reaction of the oxidation of methane by gas vapor 'water. This work focuses on the study of the effect of cerieum on the nickel-based catalyst supported by silica for the methane vapor reforming reaction, with a variation of certain parameters of the reaction. The reaction temperature, the H₂O / CH₄ ratio and the flow rate of the reaction mixture (CH₄-H₂O). Two catalysts were prepared by impregnation of Degussa silica with a solution of nickel nitrates and a solution of cerium nitrates [Ni (NO₃) 2 6H₂O and Ce (NO₃) 3 6H₂O] so as to obtain the 1.5% nickel concentrations. For both catalysts and plus 1% cerium for the second catalyst. These Catalysts have been characterized by physical and chemical analysis techniques: BET technique, Atomic Absorption, IR Spectroscopy, X-ray diffraction. These characterizations indicated that the nitrates had impregnated the silica. And that the NiO and Ce₂O3 phases are present and Ni°(after reaction). The BET surface of the silica decreases without being affected. The catalytic tests carried out on the two catalysts for the steam reforming reactions show that the addition of cerium to the nickel improves the catalytic performances of the nickel. And that these performances also depend on the parameters of the reaction, namely the temperature, the rate of the reaction mixture, and the ratio (H₂O / CH₄).

Keywords: heterogeneous catalysis, steam reforming, Methane, Nickel, Cerium, synthesis gas, hydrogen

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2227 Some Trace and Toxic Metal Content of Crude Ethanol Leaf Extract of Globimetula Oreophila (Hook. F) Danser Azadirachta Indica Using Atomic Absorption Spectroscopy

Authors: Dauda G., Bila Ha Sani Y. M., Magaji M. G., Musa A. M., Hassan H. S.

Abstract:

Introduction: Globimetula oreophila is a parasitic plant with a known therapeutic value that is widely used in the treatment of various ailments, including malaria, hypertension, cancer, diabetes, epilepsy and as a diuretic agent. Objectives: The present study is aimed at analyzing and documenting the level of trace and toxic metals in the crude ethanol leaf extract of G. oreophila. Methods: After collection and authentication, the leaves were air-dried, mashed into powder, weighed and extracted using aqueous ethanol (70%). The crude extract (0.5g) was digested with HNO₃: HCl (3:1); then heated to 2000C and analyzed for its metal content by atomic absorption spectroscopy (AAS). Results: Fe had the highest concentration (32.73mg/kg), while Pb was not detected. The concentrations of Co, Cu, Ni, Zn and Cd detected were 5.97, 10.8, 8.01 and 0.9mg/kg, respectively. The concentration of Cd, Fe and Ni were above the permissible limit of FAO/WHO. Conclusion: The results also show that the analyzed plant is a beneficial source of appropriate and essential trace metals. However, the leaf of G. oreophila in the present study was probably unsafe for long-term use because of the level of Fe, Ni, and Cd concentration.

Keywords: Globimetula oreophila, minerals, trace element, crude extract

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2226 Antidiabetic and Antihyperlipaemic Effects of Aqueous Neem (Azadirachta Indica) Extract on Alloxan Diabetic Rabbits

Authors: Khalil Abdullah Ahmed Khalil, Elsadig Mohamed Ahmed

Abstract:

Extracts of various plants material capable of decreasing blood sugar have been tested in experimental animal models and their effects confirmed. Neem or Margose (Azadirachta Indica) is an indigenous plant believed to have antiviral, antifungal, antidiabetic and many other properties. This paper deals with a comparative study of the effect of aqueous Neem leaves extract alone or in combination with glibenclamide on alloxan diabetic rabbits. Administration of crude aqueous Neem extract (CANE) alone (1.5 ml/kg/day), as well as the combination of CANE (1.5 ml/kg/day) with glibenclamide (0.25 mg/kg/day) significantly, decreased (P<0.05) the concentrations of serum lipids, blood glucose and lipoprotein VLDL(very low-density lipoproteins) and LDL(low-density lipoproteins) but significantly increased (P<0.05) the concentration of HDL(high-density lipoprotein). The change was observed significantly greater when the treatment was given in combination of CANE and glibenclamid than with CANE alone.

Keywords: neem, hypoglycemic, hypolipidemic, cholesterol

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2225 Rapid Detection of the Etiology of Infection as Bacterial or Viral Using Infrared Spectroscopy of White Blood Cells

Authors: Uraib Sharaha, Guy Beck, Joseph Kapelushnik, Adam H. Agbaria, Itshak Lapidot, Shaul Mordechai, Ahmad Salman, Mahmoud Huleihel

Abstract:

Infectious diseases cause a significant burden on the public health and the economic stability of societies all over the world for several centuries. A reliable detection of the causative agent of infection is not possible based on clinical features, since some of these infections have similar symptoms, including fever, sneezing, inflammation, vomiting, diarrhea, and fatigue. Moreover, physicians usually encounter difficulties in distinguishing between viral and bacterial infections based on symptoms. Therefore, there is an ongoing need for sensitive, specific, and rapid methods for identification of the etiology of the infection. This intricate issue perplex doctors and researchers since it has serious repercussions. In this study, we evaluated the potential of the mid-infrared spectroscopic method for rapid and reliable identification of bacterial and viral infections based on simple peripheral blood samples. Fourier transform infrared (FTIR) spectroscopy is considered a successful diagnostic method in the biological and medical fields. Many studies confirmed the great potential of the combination of FTIR spectroscopy and machine learning as a powerful diagnostic tool in medicine since it is a very sensitive method, which can detect and monitor the molecular and biochemical changes in biological samples. We believed that this method would play a major role in improving the health situation, raising the level of health in the community, and reducing the economic burdens in the health sector resulting from the indiscriminate use of antibiotics. We collected peripheral blood samples from young 364 patients, of which 93 were controls, 126 had bacterial infections, and 145 had viral infections, with ages lower than18 years old, limited to those who were diagnosed with fever-producing illness. Our preliminary results showed that it is possible to determine the infectious agent with high success rates of 82% for sensitivity and 80% for specificity, based on the WBC data.

Keywords: infectious diseases, (FTIR) spectroscopy, viral infections, bacterial infections.

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2224 Synthesis of Novel Nanostructure Copper(II) Metal-Organic Complex for Photocatalytic Degradation of Remdesivir Antiviral COVID-19 from Aqueous Solution: Adsorption Kinetic and Thermodynamic Studies

Authors: Sam Bahreini, Payam Hayati

Abstract:

Metal-organic coordination [Cu(L)₄(SCN)₂] was synthesized applying ultrasonic irradiation, and its photocatalytic performance for the degradation of Remdesivir (RS) under sunlight irradiation was systematically explored for the first time in this study. The physicochemical properties of the synthesized photocatalyst were investigated using Fourier-transform infrared (FT-IR), field emission scanning electron microscopy (FE-SEM), powder x-ray diffraction (PXRD), energy-dispersive x-ray (EDX), thermal gravimetric analysis (TGA), diffuse reflectance spectroscopy (DRS) techniques. Systematic examinations were carried out by changing irradiation time, temperature, solution pH value, contact time, RS concentration, and catalyst dosage. The photodegradation kinetic profiles were modeled in pseudo-first order, pseudo-second-order, and intraparticle diffusion models reflected that photodegradation onto [Cu(L)₄(SCN)₂] catalyst follows pseudo-first order kinetic model. The fabricated [Cu(L)₄(SCN)₂] nanostructure bandgap was determined as 2.60 eV utilizing the Kubelka-Munk formula from the diffuse reflectance spectroscopy method. Decreasing chemical oxygen demand (COD) (from 70.5 mgL-1 to 36.4 mgL-1) under optimal conditions well confirmed mineralizing of the RS drug. The values of ΔH° and ΔS° was negative, implying the process of adsorption is spontaneous and more favorable in lower temperatures.

Keywords: Photocatalytic degradation, COVID-19, density functional theory (DFT), molecular electrostatic potential (MEP)

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2223 Colorimetric Detection of Ceftazdime through Azo Dye Formation on Polyethylenimine-Melamine Foam

Authors: Pajaree Donkhampa, Fuangfa Unob

Abstract:

Ceftazidime is an antibiotic drug commonly used to treat several human and veterinary infections. However, the presence of ceftazidime residues in the environment may induce microbial resistance and cause side effects to humans. Therefore, monitoring the level of ceftazidime in environmental resources is important. In this work, a melamine foam platform was proposed for simultaneous extraction and colorimetric detection of ceftazidime based on the azo dye formation on the surface. The melamine foam was chemically modified with polyethyleneimine (PEI) and characterized by scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR). Ceftazidime is a sample that was extracted on the PEI-modified melamine foam and further reacted with nitrite in an acidic medium to form an intermediate diazonium ion. The diazotized molecule underwent an azo coupling reaction with chromotropic acid to generate a red-colored compound. The material color changed from pale yellow to pink depending on the ceftazidime concentration. The photo of the obtained material was taken by a smartphone camera and the color intensity was determined by Image J software. The material fabrication and ceftazidime extraction and detection procedures were optimized. The detection of a sub-ppm level of ceftazidime was achieved without using a complex analytical instrument.

Keywords: colorimetric detection, ceftazidime, melamine foam, extraction, azo dye

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2222 Comparative Numerical Simulations of Reaction-Coupled Annular and Free-Bubbling Fluidized Beds Performance

Authors: Adefarati Oloruntoba, Yongmin Zhang, Hongliang Xiao

Abstract:

An annular fluidized bed (AFB) is gaining extensive application in the process industry due to its efficient gas-solids contacting. But a direct evaluation of its reaction performance is still lacking. In this paper, comparative 3D Euler–Lagrange multiphase-particle-in-cell (MP-PIC) computations are performed to assess the reaction performance of AFB relative to a bubbling fluidized bed (BFB) in an FCC regeneration process. By using the energy-minimization multi-scale (EMMS) drag model with a suitable heterogeneity index, the MP-PIC simulation predicts the typical fountain region in AFB and solids holdup of BFB, which is consistent with an experiment. Coke combustion rate, flue gas and temperature profile are utilized as the performance indicators, while related bed hydrodynamics are explored to account for the different performance under varying superficial gas velocities (0.5 m/s, 0.6 m/s, and 0.7 m/s). Simulation results indicate that the burning rates of coke and its species are relatively the same in both beds, albeit marginal increase in BFB. Similarly, the shape and evolution time of flue gas (CO, CO₂, H₂O and O₂) curves are indistinguishable but match the coke combustion rates. However, AFB has high proclivity to high temperature-gradient as higher gas and solids temperatures are predicted in the freeboard. Moreover, for both beds, the effect of superficial gas velocity is only conspicuous on the temperature but negligible on combustion efficiency and effluent gas emissions due to constant gas volumetric flow rate and bed loading criteria. Cross-flow of solids from the annulus to the spout region as well as the high primary gas in the AFB directly assume the underlying mechanisms for its unique gas-solids hydrodynamics (pressure, solids holdup, velocity, mass flux) and local spatial homogeneity, which in turn influence the reactor performance. Overall, the study portrays AFB as a cheap alternative reactor to BFB for catalyst regeneration.

Keywords: annular fluidized bed, bubbling fluidized bed, coke combustion, flue gas, fountaining, CFD, MP-PIC, hydrodynamics, FCC regeneration

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2221 Optimization of DLLME Extraction Parameters for Pesticides Analysis by High Performance Liquid Chromatography

Authors: Ezgi Altiparmak, Emine Yilmaz, Filiz Dadaser-Celik, Nuray Ates

Abstract:

Pesticides have been used widely all over the world for centuries to increase agricultural production and to combat harmful pests. Pesticides used for agriculture, household, and public health sectors eventually reach water bodies, posing a risk to human health and the environment even in micro concentrations. Each country legally sets its own maximum allowable limits to regulate pesticides residues. Therefore, it is necessary to monitor pesticide residues in water resources, especially if they are used for drinking water purposes. With the technological developments, nowadays, sensitive analytical instruments employing complex analysis methods such as GC/MS and LC/MS have been used to analyze pesticides. Pesticide residues must be concentrated by different extraction methods before HPLC analysis to be able to detect them in micro levels with high precision and low detection limits. The aim of this study is to develop an analytical method for the analysis of metolachlor and acetochlor pesticides by HPLC instrument with dispersive liquid-liquid micro extraction (DLLME) method. In order to determine optimum conditions for DLLME extraction method, extraction solvent type (chloroform, dichloromethane, and 1,2 dichloroethane), dispersive solvent type (acetonitrile, methanol, and isopropyl alcohol), flowrate (1, 1.2, and 1.5 ml/min), oven temperature (20°C, 30 °C, 40 °C, and 50 °C), the volume of extraction solvent (300, 350 and 400 µl), and mobile phase mixture (60/40, 70/30 and 80/20 acetonitrile/water in v/v) were comprehensively investigated with Taguchi experimental design. The optimized conditions were obtained as extraction solvent of 1,2-dichloroethane, the dispersive solvent of methanol, extraction solvent volume of 350 µL, the dispersive volume of 1 ml, the flow rate of 1.2 ml/min, the temperature of 40 °C, and mobile phase mixture of 70/30 v/v.

Keywords: analysis, DLLME, HPLC, optimization, pesticides, taguchi experimental design

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2220 The Advancement of Smart Cushion Product and System Design Enhancing Public Health and Well-Being at Workplace

Authors: Dosun Shin, Assegid Kidane, Pavan Turaga

Abstract:

According to the National Institute of Health, living a sedentary lifestyle leads to a number of health issues, including increased risk of cardiovascular dis-ease, type 2 diabetes, obesity, and certain types of cancers. This project brings together experts in multiple disciplines to bring product design, sensor design, algorithms, and health intervention studies to develop a product and system that helps reduce the amount of time sitting at the workplace. This paper illustrates ongoing improvements to prototypes the research team developed in initial research; including working prototypes with a software application, which were developed and demonstrated for users. Additional modifications were made to improve functionality, aesthetics, and ease of use, which will be discussed in this paper. Extending on the foundations created in the initial phase, our approach sought to further improve the product by conducting additional human factor research, studying deficiencies in competitive products, testing various materials/forms, developing working prototypes, and obtaining feedback from additional potential users. The solution consisted of an aesthetically pleasing seat cover cushion that easily attaches to common office chairs found in most workplaces, ensuring a wide variety of people can use the product. The product discreetly contains sensors that track when the user sits on their chair, sending information to a phone app that triggers reminders for users to stand up and move around after sitting for a set amount of time. This paper also presents the analyzed typical office aesthetics and selected materials, colors, and forms that complimented the working environment. Comfort and ease of use remained a high priority as the design team sought to provide a product and system that integrated into the workplace. As the research team continues to test, improve, and implement this solution for the sedentary workplace, the team seeks to create a viable product that acts as an impetus for a more active workday and lifestyle, further decreasing the proliferation of chronic disease and health issues for sedentary working people. This paper illustrates in detail the processes of engineering, product design, methodology, and testing results.

Keywords: anti-sedentary work behavior, new product development, sensor design, health intervention studies

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2219 Covalently Conjugated Gold–Porphyrin Nanostructures

Authors: L. Spitaleri, C. M. A. Gangemi, R. Purrello, G. Nicotra, G. Trusso Sfrazzetto, G. Casella, M. Casarin, A. Gulino

Abstract:

Hybrid molecular–nanoparticle materials, obtained with a bottom-up approach, are suitable for the fabrication of functional nanostructures showing structural control and well-defined properties, i.e., optical, electronic or catalytic properties, in the perspective of applications in different fields of nanotechnology. Gold nanoparticles (Au NPs) exhibit important chemical, electronic and optical properties due to their size, shape and electronic structures. In fact, Au NPs containing no more than 30-40 atoms are only luminescent because they can be considered as large molecules with discrete energy levels, while nano-sized Au NPs only show the surface plasmon resonance. Hence, it appears that gold nanoparticles can alternatively be luminescent or plasmonic, and this represents a severe constraint for their use as an optical material. The aim of this work was the fabrication of nanoscale assembly of Au NPs covalently anchored to each other by means of novel bi-functional porphyrin molecules that work as bridges between different gold nanoparticles. This functional architecture shows a strong surface plasmon due to the Au nanoparticles and a strong luminescence signal coming from porphyrin molecules, thus, behaving like an artificial organized plasmonic and fluorescent network. The self-assembly geometry of this porphyrin on the Au NPs was studied by investigation of the conformational properties of the porphyrin derivative at the DFT level. The morphology, electronic structure and optical properties of the conjugated Au NPs – porphyrin system were investigated by TEM, XPS, UV–vis and Luminescence. The present nanostructures can be used for plasmon-enhanced fluorescence, photocatalysis, nonlinear optics, etc., under atmospheric conditions since our system is not reactive to air nor water and does not need to be stored in a vacuum or inert gas.

Keywords: gold nanoparticle, porphyrin, surface plasmon resonance, luminescence, nanostructures

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2218 Functionalizing Gold Nanostars with Ninhydrin as Vehicle Molecule for Biomedical Applications

Authors: Swati Mishra

Abstract:

In recent years, there has been an explosion in Gold NanoParticle (GNP) research, with a rapid increase in publications in diverse fields, including imaging, bioengineering, and molecular biology. GNPs exhibit unique physicochemical properties, including surface plasmon resonance (SPR) and bind amine and thiol groups, allowing surface modification and use in biomedical applications. Nanoparticle functionalization is the subject of intense research at present, with rapid progress being made towards developing biocompatible, multi-functional particles. In the present study, the photochemical method has been done to functionalize various-shaped GNPs like nanostars by the molecules like ninhydrin. Ninhydrin is bactericidal, virucidal, fungicidal, antigen-antibody reactive, and used in fingerprint technology in forensics. The GNPs functionalized with ninhydrin efficiently will bind to the amino acids on the target protein, which is of eminent importance during the pandemic, especially where long-term treatments of COVID- 19 bring many side effects of the drugs. The photochemical method is adopted as it provides low thermal load, selective reactivity, selective activation, and controlled radiation in time, space, and energy. The GNPs exhibit their characteristic spectrum, but a distinctly blue or redshift in the peak will be observed after UV irradiation, ensuring efficient ninhydrin binding. Now, the bound ninhydrin in the GNP carrier, upon chemically reacting with any amino acid, will lead to the formation of Rhumann purple. A common method of GNP production includes citrate reduction of Au [III] derivatives such as aurochloric acid (HAuCl4) in water to Au [0] through a one-step synthesis of size-tunable GNPs. The following reagents are prepared to validate the approach. Reagent A solution 1 is0.0175 grams ninhydrin in 5 ml Millipore water Reagent B 30 µl of HAuCl₄.3H₂O in 3 ml of solution 1 Reagent C 1 µl of gold nanostars in 3 ml of solution 1 Reagent D 6 µl of cetrimonium bromide (CTAB) in 3 ml of solution1 ReagentE 1 µl of gold nanostars in 3 ml of ethanol ReagentF 30 µl of HAuCl₄.₃H₂O in 3 ml of ethanol ReagentG 30 µl of HAuCl₄.₃H₂O in 3 ml of solution 2 ReagentH solution 2 is0.0087 grams ninhydrin in 5 ml Millipore water ReagentI 30 µl of HAuCl₄.₃H₂O in 3 ml of water The reagents were irradiated at 254 nm for 15 minutes, followed by their UV Visible spectroscopy. The wavelength was selected based on the one reported for excitation of a similar molecule Pthalimide. It was observed that the solution B and G deviate around 600 nm, while C peaks distinctively at 567.25 nm and 983.9 nm. Though it is tough to say about the chemical reaction happening, butATR-FTIR of reagents will ensure that ninhydrin is not forming Rhumann purple in the absence of amino acids. Therefore, these experiments, we achieved the functionalization of gold nanostars with ninhydrin corroborated by the deviation in the spectrum obtained in a mixture of GNPs and ninhydrin irradiated with UV light. It prepares them as a carrier molecule totake up amino acids for targeted delivery or germicidal action.

Keywords: gold nanostars, ninhydrin, photochemical method, UV visible specgtroscopy

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2217 Optimization of the Conditions of Oligomerization and Polymerization Processes of Selected Olefins with the Use of Complex Compounds of Transition Metal Ions

Authors: Joanna Drzeżdżon, Marzena Białek

Abstract:

Polyolefins are a group of materials used today in all areas of life. They are used in food, domestic and other industries. In particular, polyethylene and polypropylene have found application in the production of packaging materials, pipes, containers, car parts, as well as elements of medical equipment, e.g., syringes. Optimization of the polymerization and oligomerization processes of selected olefins is a very important stage before the technological implementation of polyolefin production. The purpose of the studies is to determine the conditions for ethylene polymerization as well as 3-buten-2-ol and 2-chloro-2-propen-1-ol oligomerization with the use of oxovanadium(IV) dipicolinate complexes with N-heterocyclic ligands. Additionally, the studies aim to determine the catalytic activities of the dipicolinate oxovanadium(IV) complexes with N-heterocyclic ligands in the studied polymerization and oligomerization processes.

Keywords: polymerization, oligomerization, dipicolinate, vanadium, ethylene, 3-buten-2-ol

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2216 Nanosilver Loaded Biomaterial for Wound Healing Applications: In Vitro Studies

Authors: Sathish Sundar Dhilip Kumar, Nicolette Houreld, Heidi Abrahamse

Abstract:

Silver nanoparticles (AgNPs) are classified as metal-based nanomaterials and have received considerable attention globally for wound healing and tissue engineering applications. Naturally available materials are a significant source of medicinal products to treat numerous diseases; polysaccharides are among them. Polysaccharides are non-toxic, safe, and inexpensive, and it has good biocompatibility and biodegradability. Most polysaccharides are shown to have a positive effect on wound healing processes, including chitosan and gum tragacanth. The present study evaluated the improvement of cellular wound healing by nanosilver-loaded polysaccharide-based biomaterial (CGT-NS) in WS1 cells. The physicochemical properties of prepared CGT-NS were studied using different characterization techniques, and it exhibited better stability and swelling properties in various pH conditions. Surface morphology was studied using scanning electron microscopy, and it revealed the porous morphology of the synthesized CGT-NS. The synthesized biomaterial displayed acceptable antibacterial properties against Gram-positive and Gram-negative bacterial strains, and it may prevent infection. The biocompatibility of the synthesized CGT-NS biomaterial was studied in WS1 cells, where it may lead to promote increased cell adhesion and proliferation properties. Thus, the CGT-NS biomaterial has good potential as a biomaterial in wound healing applications.

Keywords: biomaterial, wound healing, nano, silver nanoparticles

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2215 Degradation of Rose Bengal by UV in the Presence of NiFe2O4 Nanoparticles

Authors: H. Boucheloukh, N. Aoun, S. Rouissa, T. Sehili, F. Parrino, V. Loddo

Abstract:

Photocatalysis has made a revolution in wastewater treatment and the elimination of persistent organic pollutants. This process is based on the use of semiconductors as photocatalysts. In this study, nickel ferrite spinel (NiFe2O4) nanoparticles were successfully synthesized by the sol-gel route. The structural, morphological, elemental composition, chemical state, particle size, optical and electrochemical characterizations using powder X-ray diffraction (P-XRD), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy(SEM), energy-dispersive X-ray spectroscopy (EDAX ). We tested the prepared NiFe2O4(NPS)by monitoring the degradation of Rose Bengal (RB) dye in an aqueous solution under direct sunlight irradiation. The effects of catalyst dosage and dye concentration were also considered for the effective degradation of RB dye. The optimum catalyst dosage and concentration of dye were found to be 1 g/L and 10 μM, respectively. A maximum of 80% photocatalytic degradation efficiency (DE%) was achieved at 120 min of direct sunlight irradiation.

Keywords: Rose Bengal, Nickelate, photocatalysis, irradiation

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2214 Simulation of Complex - Shaped Particle Breakage with a Bonded Particle Model using the Discrete Element Method

Authors: Felix Platzer, Eric Fimbinger

Abstract:

In Discrete Element Method (DEM) simulations, particle breakage behavior is possible to be simulated in different ways. In the case of relatively large and furthermore complex-shaped particles that show various breakage patterns depending on the scenario leading to the failure and which often only show breakage appearing locally instead of a full fracture of the particle, some DEM simulation methods do not lead to realistic results. This is due to the fact that in those methods, such as the Particle Replacement Method (PRM) or Voronoi Fracture, the initial particle is completely replaced by sub-particles when certain breakage criteria are reached, for instance, when exceeding a certain predefined fracture energy level. This aspect highlights why those methods are commonly used for the simulation of materials that fracture completely instead of breaking locally. For enabling particle models to allow local failure, it is advisable to pre-build the initial particle from sub-particles that are bonded together. The dimensions of these sub-particles automatically define the minimum size of the fracture results. This structure of bonded sub-particles enables the initial particle conglomerate to break at the location of the highest local bonding load due to the failure of these bonds in those areas; correspondingly, with several sub-particle clusters being the result of the fracture, which further again allow breakage. In this project, different methods for the generation and calibration of complex-shaped particle conglomerates, further with the ability to depict realistic fracture behavior, were evaluated based on the example of filter cake fragments. The method that proved to be suited best for this purpose is presented in this paper, thus enabling an efficient and realistic simulation of the breakage behavior of complex-shaped particles, which moreover allows the application to industrial-sized simulations due to their computational-efficient characteristics as revealed.

Keywords: bonded particle model, DEM, filter cake, particle breakage

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2213 Method For Material Flow Transfer Between Sequential DEM Simulations

Authors: Eric Fimbinger, Felix Platzer

Abstract:

The Discrete Element Method (DEM) simulation is suitable for depicting a wide range of technical processes, ranging from the chemical industry to mining engineering. In relation to the material flow, a general distinction between continuous and discontinuous processes can be made. Particularly regarding continuous processes, it is advisable to simulate sub-processes that take place at isolated areas, separately from one another, in order to keep the simulation domain, the number of particles, and with that, the related computational efforts within manageable levels. This is especially useful when the sub-processes are rather far apart in relation to the size of the area in which the individual processes take place, and when the assumption is possible to be made that the material remains almost unchanged during transport, such as in relation to the mixing, separation, or settling behavior. To enable such separate simulations of sub-processes, an algorithm is presented that enables the transfer of material between such addressed simulation areas, which is further specified comprising several aspects: First, the particles are transferred at adjustable time intervals, with the data of the transferred particles and also bondings (as relating to bonded-particle models transferred between two sub-processes) during a transfer interval stored as exported into a data file, further enabling analysis of the batches to be transferred, and also manipulation of this data, if necessary, such as relating to translational and rotational relocation of the material flow (as in relation to the global coordinate system). Especially the handling of bonded-particle structures requires specific considerations, as not to split such a structure during exporting/importing of the created data. This created data is further possible to be imported into the subsequently following sub-process simulation, considering that a continuously initializing material flow results; i.e., representing the material flow “leaving” the first simulation as further “entering” the second simulation. In addition, in simulations in which the transferred material flow displays a high packing density, as it is common in the simulation of typical conveying processes, further challenges are posed for the algorithm; especially: if the particle batches loaded into the subsequent simulation do not fit into one another perfectly (such as due to gravity effects slightly affecting the loaded particles immediately after their initialization), the bulk material most likely reacts with unintended effects resulting due to too high particle overlaps initialized. Ultimately, a method is proposed with which a highly dense-packed continuous flow of bulk material particles can be transferred to subsequent simulation(s) using a reloading algorithm at discrete time intervals.

Keywords: bonded particle model (BPM), DEM, particle initialization, particle reloading, particle transfer, sequential simulation

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2212 Mimosa Tannin – Starch - Sugar Based Wood Adhesive

Authors: Salise Oktay, Nilgün Kizilcan, Başak Bengü

Abstract:

At present, formaldehyde based adhesives such as urea formaldehyde (UF), melamine formaldehyde (MF), melamine – urea formaldehyde (MUF), etc. are mostly used in wood based panel industry because of their high reactivity, chemical versatility, and economic competitiveness. However, formaldehyde based wood adhesives are produced from non- renewable resources. Hence, there has been a growing interest in the development of environment friendly, economically competitive, bio-based wood adhesives in order to meet wood based panel industry requirements. In this study, as formaldehyde free adhesive, Mimosa tannin, starch, sugar based wood adhesivewas synthesized. Citric acid and tartaric acid were used as hardener for the resin system. Solid content, viscosity, and gel time analyzes of the prepared adhesive were performed in order to evaluate the adhesive processability. FTIR characterization technique was used to elucidate the chemical structures of the cured adhesivesamples. In order to evaluate the performance of the prepared bio-based resin formulation, particleboards were produced in a laboratory scale, and mechanical, physical properties of the boards were investigated. Besides, the formaldehyde contents of the boards were determined by using the perforator method. The obtained results revealed that the developed bio-based wood adhesive formulation can be a good potential candidate to use wood based panel industry with some developments.

Keywords: bio-based wood adhesives, mimosa tannin, corn starch, sugar, polycarboxyclic acid

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2211 A Novel Comparison Scheme for Thermal Conductivity Enhancement of Heat Transfer

Authors: Islam Tarek, Moataz Soliman

Abstract:

With the amazing development of nanoscience’s and the discovery of the unique properties of nanometric materials, the ideas of scientists and researchers headed to take advantage of this progress in various fields, and one of the most important of these areas is the field of heat transfer and benefit from it in saving energy used for heat transfer, so nanometric materials were used to improve the properties of heat transfer fluids and increase the efficiency of the liquid. In this paper, we will compare two types of heat transfer fluid, one industrial type (the base fluid is a mix of ethylene glycol and deionized water ) and another natural oils(the base fluid is a mix of jatropha oil and expired olive oil), explaining the method of preparing each of them, starting from the method of preparing CNT, collecting and sorting jatropha seeds, and the most appropriate method for extracting oil from them, and characterization the both of two fluids and when to use both.

Keywords: nanoscience, heat transfer, thermal conductivity, jatropha oil

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2210 Oxidative Dehydrogenation and Hydrogenation of Malic Acid over Transition Metal Oxides

Authors: Gheorghiţa Mitran, Adriana Urdă, Mihaela Florea, Octavian Dumitru Pavel, Florentina Neaţu

Abstract:

Oxidative dehydrogenation and hydrogenation reactions of L-malic acid are interesting ways for its transformation into valuable products, including oxaloacetic, pyruvic and malonic acids but also 1,4-butanediol and 1,2,4-butanetriol. Keto acids have a range of applicationsin many chemical syntheses as pharmaceuticals, food additives and cosmetics. 3-Hydroxybutyrolactone and 1,2,4-butanetriol are used for the synthesis of chiral pharmaceuticals and other fine chemicals, while 1,4-butanediol can be used for organic syntheses, such as polybutylene succinate (PBS), polybutylene terephthalate (PBT), and for production of tetrahydrofuran (THF). L-malic acid is a non-toxic and natural organic acid present in fruits, and it is the main component of wine alongside tartaric acid representing about 90% of the wine total acidity. Iron oxides dopped with cobalt (CoxFe3-xO4; x= 0; 0.05; 0.1; 0.15) were studied as catalysts in these reactions. There is no mention in the literature of non-noble transition metal catalysts for these reactions. The method used for catalysts preparation was coprecipitation, whileBET XRD, XPS, FTIR and UV-VIS spectroscopy were used for the physicochemical properties evaluation.TheXRD patterns revealed the presence of α-Fe2O3 rhombohedral hematite structure, with cobalt atoms well dispersed and embedded in this structure. The studied samples are highly crystalline, with a crystallite size ranged from 58 to 65 nm. The optical absorption properties were investigated using UV-Vis spectroscopy, emphasizing the presence of bands that correspond with the reported hematite nanoparticle. Likewise, the presence of bands corresponding to lattice vibration of hexagonal hematite structurehas been evidenced in DRIFT spectra. Oxidative dehydrogenation of malic acid was studied using as solvents for malic acid ethanol or water(2, 5 and 10% malic acid in 5 mL solvent)at room temperature, while the hydrogenation reaction was evaluated in water as solvent (5%), in the presence of 1% catalyst. The oxidation of malic acid into oxaloacetic acid is the first step, after that, oxaloacetic acid is rapidly decarboxylated to malonic acid or pyruvic acid, depending on the active site. The concentration of malic acid in solution, it, in turn, has an influence on conversionthis decreases when the concentration of malic acid in the solution is high. The spent catalysts after the oxidative dehydrogenation of malic acid in ethanol were characterized by DRIFT spectroscopy and the presence of oxaloacetic, pyruvic and malonicacids, along with unreacted malic acidwere observed on the surface. The increase of the ratio of Co/Fe on the surface has an influence on the malic acid conversion and on the pyruvic acid yield, while the yield of malonic acid is influenced by the percentage of iron on the surface (determined from XPS). Oxaloacetic acid yield reaches a maximumat one hour of reaction, being higher when ethanol is used as a solvent, after which it suddenly decreases. The hydrogenation of malic acid occurs by consecutive reactions with the production of 3-hydroxy-butyrolactone, 1,2,4-butanetriol and 1,4-butanediol. Malic acid conversion increases with cobalt loading increasing up to Co/Fe ratio of 0.1, after which it has a slight decrease, while the yield in 1,4-butanediol is directly proportional to the cobalt content.

Keywords: malic acid, oxidative dehydrogenation, hydrogenation, oxaloacetic acid

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2209 Alternative Methods for the Detection of Nitrosamines in APIs and Finished Products

Authors: Jordan Bouilloux, Christophe Epinette, Henri Cardona, Anne-Marie Petit, Isabelle Demuynck, Fabrice Cantais, Claire Boursier-Neyret, Philippe Poisson, Syame Khater

Abstract:

Since the recall of various sartan medicines due to nitrosamine impurities in 2018, an emphasis has been implemented to track down those (potentially) genotoxic impurities in both APIs and finished products. By now, in our laboratories, the most commonly used method is liquid chromatography coupled to tandem mass spectroscopy (LC-MS/MS). Despite its extensive usage, LC-MS/MS is not the most adapted method for industry, mainly due to its cost, the requirement for heavy training, and the lack of automation. Therefore, the search for adaptable, fast and easy to implement methods is still ongoing. We are currently exploring three different approaches. Ideally, extraction and detection steps should be combined to minimize costs, time, and errors. The use of headspace solid-phase dynamic extraction, coupled to gas chromatography (HS-SPDE-GC), is a first approach, similar to LC-MS but easier to work with. The simultaneous extraction of various volatile impurities in a complex matrix is achieved using capture fibers varying in polarity. Detection can occur with flame ionization or an MS detector. A second approach involves molecularly imprinted polymers (MIPs) with electrochemical detection methods. Once grafted onto electrodes, MIPs allows the specific and selective capture of a targeted molecule, resulting in a change in signal detection by the electrode, providing a simultaneous extraction and detection technique. Depending on the electroactivity of the considered target, voltammetric- or electrochemical impedance spectroscopic-based methods are employed to recover the signal. A third approach explores biological methods. After obtaining specific antibodies targeting nitrosamines, detection is achieved through a fluorescence polarization-based technique, affording quantification in the ng/mL range. Interestingly, enzyme-linked immunosorbent assay (ELISA) appears to be less sensitive for the same model nitrosamine, demonstrating that the path to a generic method for various nitrosamines is still long.

Keywords: antibodies, electroanalysis, ELISA, fluorescence polarization, HS-SPDE-GC-MS, molecularly imprinted polymers, nitrosamines

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2208 Photocatalytic Degradation of Naproxen in Water under Solar Irradiation over NiFe₂O₄ Nanoparticle System

Authors: H. Boucheloukh, S. Rouissa, N. Aoun, M. Beloucifa, T. Sehili, F. Parrino, V. Loddo

Abstract:

To optimize water purification and wastewater treatment by heterogeneous photocatalysis, we used NiFe₂O₄ as a catalyst and solar irradiation as a source of energy. In this concept, an organic substance present in many industrial effluents was chosen: naproxen ((S)-6-methoxy-α-methyl-2-naphthaleneacetic acid or 2-(6-methoxynaphthalenyl) propanoic), a non-steroidal anti-inflammatory drug. The main objective of this study is to degrade naproxen by an iron and nickel catalyst, the degradation of this organic pollutant by nickel ferrite has been studied in a heterogeneous aqueous medium, with the study of the various factors influencing photocatalysis such as the concentration of matter and the acidity of the medium. The photocatalytic activity was followed by HPLC-UV andUV-Vis spectroscopy. A first-order kinetic model appropriately fitted the experimental data. The degradation of naproxen was also studied in the presence of H₂O₂ as well as in an aqueous solution. The new hetero-system NiFe₂O₄/oxalic acid is also discussed. The fastest naproxen degradation was obtained with NiFe₂O₄/H₂O₂. In a first-place, we detailed the characteristics of the material NiFe₂O₄, which was synthesized by the sol-gel methods, using various analytical techniques: visible UV spectrophotometry, X-ray diffraction, FTIR, cyclic voltammetry, luminescent discharge optical emission spectroscopy.

Keywords: naproxen, nickelate, photocatalysis, oxalic acid

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2207 Dynamic Analysis of the Heat Transfer in the Magnetically Assisted Reactor

Authors: Tomasz Borowski, Dawid Sołoducha, Rafał Rakoczy, Marian Kordas

Abstract:

The application of magnetic field is essential for a wide range of technologies or processes (i.e., magnetic hyperthermia, bioprocessing). From the practical point of view, bioprocess control is often limited to the regulation of temperature at constant values favourable to microbial growth. The main aim of this study is to determine the effect of various types of electromagnetic fields (i.e., static or alternating) on the heat transfer in a self-designed magnetically assisted reactor. The experimental set-up is equipped with a measuring instrument which controlled the temperature of the liquid inside the container and supervised the real-time acquisition of all the experimental data coming from the sensors. Temperature signals are also sampled from generator of magnetic field. The obtained temperature profiles were mathematically described and analyzed. The parameters characterizing the response to a step input of a first-order dynamic system were obtained and discussed. For example, the higher values of the time constant means slow signal (in this case, temperature) increase. After the period equal to about five-time constants, the sample temperature nearly reached the asymptotic value. This dynamical analysis allowed us to understand the heating effect under the action of various types of electromagnetic fields. Moreover, the proposed mathematical description can be used to compare the influence of different types of magnetic fields on heat transfer operations.

Keywords: heat transfer, magnetically assisted reactor, dynamical analysis, transient function

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2206 Intensification of Heat Transfer in Magnetically Assisted Reactor

Authors: Dawid Sołoducha, Tomasz Borowski, Marian Kordas, Rafał Rakoczy

Abstract:

The magnetic field in the past few years became an important part of many studies. Magnetic field (MF) may be used to affect the process in many ways; for example, it can be used as a factor to stabilize the system. We can use MF to steer the operation, to activate or inhibit the process, or even to affect the vital activity of microorganisms. Using various types of magnetic field generators is always connected with the delivery of some heat to the system. Heat transfer is a very important phenomenon; it can influence the process positively and negatively, so it’s necessary to measure heat stream transferred from the place of generation and prevent negative influence on the operation. The aim of the presented work was to apply various types of magnetic fields and to measure heat transfer phenomena. The results were obtained by continuous measurement at several measuring points with temperature probes. Results were compilated in the form of temperature profiles. The study investigated the undetermined heat transfer in a custom system equipped with a magnetic field generator. Experimental investigations are provided for the explanation of the influence of the various type of magnetic fields on the heat transfer process. The tested processes are described by means of the criteria which defined heat transfer intensification under the action of magnetic field.

Keywords: heat transfer, magnetic field, undetermined heat transfer, temperature profile

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2205 Benzoxaboralone: A Boronic Acid with High Oxidative Stability and Utility in Biological Contexts

Authors: Brian J. Graham, Ronald T. Raines

Abstract:

The presence of a nearly vacant p orbital on boron endows boronic acids with unique abilities as a catalyst and ligand. An organocatalytic process has been developed for the conversion of biomass-derived sugars to 5-hydroxymethylfurfural, which is a platform chemical. Specifically, 2-carboxyphenylboronic acid (2-CPBA) has been shown to be an optimal catalyst for this process, promoting the desired transformation in the absence of metals. The attributes of 2-CPBA as a catalyst led to additional investigations of its structure and reactivity. 2-CPBA was found to exist as a cyclized benzoxaborolone adduct rather than a free carboxylic acid. This cyclization has profound consequences for the oxidative stability of the boronic acid. Stereoelectronic effects within the oxaborolone ring destabilize the oxidation transition state by reducing electron donation from the cyclic oxygen to the developing p orbital on boron. That leads to a 10,000-fold increase in oxidative stability while maintaining the normal reactivity of boronic acids toward diols (e.g., carbohydrates) and nucleophiles in proteins while also presenting numerous hydrogen-bond accepting and donating groups. Thus, benzoxaborolones are useful in catalysis, chemical biology, medicinal chemistry, and allied fields.

Keywords: bioisosteres, boronic acid, catalysis, oxidative stability, pharmacophore, stereoelectronic effects

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2204 Identification and Characterization of in Vivo, in Vitro and Reactive Metabolites of Zorifertinib Using Liquid Chromatography Lon Trap Mass Spectrometry

Authors: Adnan A. Kadi, Nasser S. Al-Shakliah, Haitham Al-Rabiah

Abstract:

Zorifertinib is a novel, potent, oral, a small molecule used to treat non-small cell lung cancer (NSCLC). zorifertinib is an Epidermal Growth Factor Receptor (EGFR) inhibitor and has good blood–brain barrier permeability for (NSCLC) patients with EGFR mutations. zorifertinibis currently at phase II/III clinical trials. The current research reports the characterization and identification of in vitro, in vivo and reactive intermediates of zorifertinib. Prediction of susceptible sites of metabolism and reactivity pathways (cyanide and GSH) of zorifertinib were performed by the Xenosite web predictor tool. In-vitro metabolites of zorifertinib were performed by incubation with rat liver microsomes (RLMs) and isolated perfused rat liver hepatocytes. Extraction of zorifertinib and it's in vitro metabolites from the incubation mixtures were done by protein precipitation. In vivo metabolism was done by giving a single oral dose of zorifertinib(10 mg/Kg) to Sprague Dawely rats in metabolic cages by using oral gavage. Urine was gathered and filtered at specific time intervals (0, 6, 12, 18, 24, 48, 72,96and 120 hr) from zorifertinib dosing. A similar volume of ACN was added to each collected urine sample. Both layers (organic and aqueous) were injected into liquid chromatography ion trap mass spectrometry(LC-IT-MS) to detect vivozorifertinib metabolites. N-methyl piperizine ring and quinazoline group of zorifertinib undergoe metabolism forming iminium and electro deficient conjugated system respectively, which are very reactive toward nucleophilic macromolecules. Incubation of zorifertinib with RLMs in the presence of 1.0 mM KCN and 1.0 Mm glutathione were made to check reactive metabolites as it is often responsible for toxicities associated with this drug. For in vitro metabolites there were nine in vitro phase I metabolites, four in vitro phase II metabolites, eleven reactive metabolites(three cyano adducts, five GSH conjugates metabolites, and three methoxy metabolites of zorifertinib were detected by LC-IT-MS. For in vivo metabolites, there were eight in vivo phase I, tenin vivo phase II metabolitesofzorifertinib were detected by LC-IT-MS. In vitro and in vivo phase I metabolic pathways wereN- demthylation, O-demethylation, hydroxylation, reduction, defluorination, and dechlorination. In vivo phase II metabolic reaction was direct conjugation of zorifertinib with glucuronic acid and sulphate.

Keywords: in vivo metabolites, in vitro metabolites, cyano adducts, GSH conjugate

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2203 Manufacturing an Eminent Mucolytic Medicine Using an Efficient Synthesis Path

Authors: Farzaneh Ziaee, Mohammad Ziaee

Abstract:

N-acetyl-L-cysteine (NAC) is a well-known mucolytic agent, and recently its efficacy has been examined for the prevention and remediation of several diseases such as lung infections caused by Coronavirus. Also, it is administrated as the main antidote in paracetamol overdose and is effective for the treatment of idiopathic pulmonary fibrosis (IPF), chronic obstructive pulmonary disease (COPD). This medicine is used as an antioxidant to prevent diabetic kidney disease (nephropathy). In this study, a method for the acylation of amino acids is employed to manufacture this drug in a height yield. Regarding this patented path, NAC can be made in a single batch step at ambient pressure and temperature. Moreover, this study offers a technique to make peptide bonds which is of interest for pharmaceutical and medicinal industries. The separation process was undertaken using appropriate solvents to achieve an excellent purification level. The synthesized drug was characterized via proton nuclear magnetic resonance (1H NMR), high-performance liquid chromatography (HPLC), Fourier transform infrared spectroscopy (FT-IR), elemental analysis, and melting point.

Keywords: N-acetylcysteine, synthesis, mucolytic medication, lung anti-inflammatory, COVID-19, antioxidant, pharmaceutical supplement, characterization

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2202 Application of Molecular Materials in the Manufacture of Flexible and Organic Devices for Photovoltaic Applications

Authors: Mariana Gomez Gomez, Maria Elena Sanchez Vergara

Abstract:

Many sustainable approaches to generate electric energy have emerged in the last few decades; one of them is through solar cells. Yet, this also has the disadvantage of highly polluting inorganic semiconductor manufacturing processes. Therefore, the use of molecular semiconductors must be considered. In this work, allene compounds C24H26O4 and C24H26O5 were used as dopants to manufacture semiconductors films based on PbPc by high-vacuum evaporation technique. IR spectroscopy was carried out to determine the phase and any significant chemical changes which may occur during the thermal evaporation. According to UV-visible spectroscopy and Tauc’s model, the deposition process generated thin films with an activation energy range of 1.47 to 1.55 eV for direct transitions and 1.29 to 1.33 eV for indirect transitions. These values place the manufactured films within the range of low bandgap semiconductors. The flexible devices were manufactured: polyethylene terephthalate (PET), Indium tin oxide (ITO)/organic semiconductor/ Cubic Close Packed (CCP). The characterization of the devices was carried out by evaluating electrical conductivity using the four-probe collinear method. I-V curves were obtained under different lighting conditions at room temperature. OS1 (PbPc/C24H26O4) showed an Ohmic behavior, while OS2 (PbPc/C24H26O5) reached higher current values ​​at lower voltages. The results obtained show that the semiconductors devices doped with allene compounds can be used in the manufacture of optoelectronic devices.

Keywords: electrical properties, optical gap, phthalocyanine, thin film.

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2201 Gold–M Heterobimetallic Complexes: Synthesis and Initial Reactivity Studies

Authors: Caroline Alice Rouget-Virbel, F. Dean Toste

Abstract:

Heterobimetallic systems have been precedented in a wide array of bioinorganic and heterogeneous catalytic settings, in which cooperative bond-breaking and bond-forming events mediated by neighboring metal sites have been proposed but are challenging to study and characterize. Heterodinuclear transition-metal catalysis has recently emerged as a promising strategy to tackle challenging chemical transformations, including C−C and C−X couplings as well as small molecule activation. It has been shown that these reactions can traverse nontraditional mechanisms, reactivities, and selectivities when homo- and heterobimetallic systems are employed. Moreover, stoichiometric studies of transmetallation from gold complexes have demonstrated that R transfer from PPh3–Au(I)R to Cp- and Cp*-ligated group 8/9 complexes is a viable elementary step. With these considerations in mind, we hypothesized that heterobimetallic Au–M complexes could serve as a viable and tunable catalyst platform to explore mechanisms and reactivity. In this work, heterobimetallic complexes containing Au(I) centers tethered to Ir(III) and Rh(III) piano stool moieties were synthesized and characterized. Preliminary application of these complexes to a catalytic allylic arylation reaction demonstrates bimetallic cooperativity relative to their monomeric metal components.

Keywords: heterobimetallic, catalysis, gold, rhodium

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2200 Deformulation and Comparative Analysis of Apparently Similar Polymers Using Multiple Modes of Pyrolysis-Gc/Ms

Authors: Athena Nguyen, Rojin Belganeh

Abstract:

Detecting and identifying differences in like polymer materials are key factors in deformulation, comparative analysis as well as reverse engineering. Pyrolysis-GC/MS is an easy solid sample introduction technique which expands the application areas of gas chromatography and mass spectrometry. The Micro-furnace pyrolyzer is directly interfaced with the GC injector preventing any potential of cold spot, carryover, and cross contamination. This presentation demonstrates the study of two similar polymers by performing different mode of operations in the same system: Evolve gas analysis (EGA), Flash pyrolysis, Thermal desorption analysis, and Heart-cutting analysis. Unknown polymer materials and their chemical compositions are identified.

Keywords: gas chromatography/mass spectrometry, pyrolysis, pyrolyzer, thermal desorption-GC/MS

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