Search results for: isomeric hydrogen bond

Authors: Si Jack Chong, Chew Theng Yap, Wan Loong James Mok

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Introduction: Regional burn centres face the spectra of introduced multi-drug resistant organisms (MDRO) from transfer patients resident in MDRO endemic countries. MDRO can cause severe nosocomial infection, which in massive burn patients, will lead to greater morbidity and mortality and strain the institution financially. We aim to highlight 4 key measures that have effectively prevented transmission of imported MDRO. Methods: A case of Candida auris (C. auris) from a massive burn patient transferred from an MDRO endemic country is used to illustrate the measures. C. auris is a globally emerging multi-drug resistant fungal pathogen causing nosocomial transmission. Results: Infection control measures used to mitigate the risk of outbreak from transfer cases are: (1) Multidisciplinary team approach involving Infection Control and Infectious Disease specialists early to ensure appropriate antibiotics use and implementation of barrier measures, (2) aseptic procedures for dressing change with strict isolation and donning of personal protective equipment in the ward, (3) early screening of massive burn patient from MDRO endemic region, (4) hydrogen peroxide vaporization terminal cleaning for operating theatres and rooms. Conclusion: The prevalence of air travel and international transfer to regional burn centres will need effective infection control measures to reduce the risk of transmission from imported massive burn patients. In our centre, we have effectively implemented 4 measures which have reduced the risks of local contamination. We share a recent case report to illustrate successful management of a potential MDRO outbreak resulting from transfer of massive burn patient resident in an MDRO endemic area.

Keywords: burns, burn unit, cross infection, infection control

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Authors: K. Sushma Varma, Rajesh Singh

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Non-engineered landfills cause serious environmental damage due to toxic emissions and mobilization of persistent pollutants, organic and inorganic contaminants, as well as soluble metal ions. The available treatment technologies for landfill leachate and solid waste are not effective from an economic, environmental, and social standpoint. The present study assesses the potential of the bioelectrochemical system (BES) integrated with sulfate-reducing bacteria (SRB) in the sustainable treatment and decontamination of landfill wastes. For this purpose, solid waste and landfill leachate collected from different landfill sites were evaluated for long-term treatment using the integrated SRB-BES anaerobic designed bioreactors after pre-treatment. Based on periodic gas composition analysis, physicochemical characterization of the leachate and solid waste, and metal concentration determination, the present system demonstrated significant improvement in volumetric hydrogen production by suppressing methanogenesis. High reduction percentages of Be, Cr, Pb, Cd, Sb, Ni, Cr, COD, and sTOC removal were observed. This mineralization can be attributed to the synergistic effect of ammonia-assisted pre-treatment complexation and microbial sulphide formation. Despite being amended with 0.1N ammonia, the treated leachate level of NO³⁻ was found to be reduced along with SO₄²⁻. This integrated SRB-BES system can be recommended as an eco-friendly solution for landfill reclamation. The BES-treated solid waste was evidently more stabilized, as shown by a five-fold increase in surface area, and potentially useful for leachate immobilization and bio-fortification of agricultural fields. The vector arrangement and magnitude showed similar treatment with differences in magnitudes for both leachate and solid waste. These findings support the efficacy of SRB-BES in the treatment of landfill leachate and solid waste sustainably, inching a step closer to our sustainable development goals. It utilizes low-cost treatment, and anaerobic SRB adapted to landfill sites. This technology may prove to be a sustainable treatment strategy upon scaling up as its outcomes are two-pronged: landfill waste treatment and energy recovery.

Keywords: bio-electrochemical system, leachate /solid waste treatment, landfill leachate, sulfate-reducing bacteria

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Authors: Mohsin Ejaz, Shiao-Wei Kuo

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The growing production and exploitation of fossil fuels have placed human society in serious environmental issues. As a result, it's critical to design efficient and eco-friendly energy production and storage techniques. Porous organic polymers (POPs) are multi-dimensional porous network materials developed through the formation of covalent bonds between different organic building blocks that possess distinct geometries and topologies. POPs have tunable porosities and high surface area making them a good candidate for an effective electrode material in energy storage applications. Herein, we prepared a fully benzoxazine-based porous organic polymers (TPA–DHTP–BZ POP) through sonogashira coupling of dihydroxyterephthalaldehyde (DHPT) and triphenylamine (TPA) containing benzoxazine (BZ) monomers. Firstly, both BZ monomers (TPA-BZ-Br and DHTP-BZ-Ea) were synthesized by three steps, including Schiff base, reduction, and mannich condensation reaction. Finally, the TPA–DHTP–BZ POP was prepared through the sonogashira coupling reaction of brominated monomer (TPA-BZ-Br) and ethynyl monomer (DHTP-BZ-Ea). Fourier transform infrared (FTIR) and solid-state nuclear magnetic resonance (NMR) spectroscopy confirmed the successful synthesis of monomers as well as POP. The porosity of TPA–DHTP–BZ POP was investigated by the N₂ absorption technique and showed a Brunauer–Emmett–Teller (BET) surface area of 196 m² g−¹, pore size 2.13 nm and pore volume of 0.54 cm³ g−¹, respectively. The TPA–DHTP–BZ POP experienced thermal ring-opening polymerization, resulting in poly (TPA–DHTP–BZ) POP having strong inter and intramolecular hydrogen bonds formed by phenolic groups and Mannich bridges, thereby enhancing CO₂ capture and supercapacitive performance. The poly(TPA–DHTP–BZ) POP demonstrated a remarkable CO₂ capture of 3.28 mmol g−¹ and a specific capacitance of 67 F g−¹ at 0.5 A g−¹. Thus, poly(TPA–DHTP–BZ) POP could potentially be used for energy storage and CO₂ capture applications.

Keywords: porous organic polymer, benzoxazine, sonogashira coupling, CO₂, supercapacitor

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Authors: Mona G. Alharbi

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A new family of methionine-sulfoxide reductase (Msr) was recently discovered and was named free methionine sulfoxide reductase (fRMsr). This family includes enzymes with a reductase activity toward the free R isomer of a methionine sulfoxide substrate. The fRMsrs have a GAF domain topology, a domain, which was previously identified as having in some cases a cyclic nucleotide phosphodiesterase activity. The classification of fRMsrs as GAF domains revealed a new function can be added to the GAF domain family. Interestingly the four members identified in the fRMsr family share the GAF domain structure and the presence of three conserved cysteines in the active site with free R methionine sulfoxide substrate specificity. This thesis presents the crystal structures of reduced, free Met-SO substrate-bound and MES-bound forms of a new fRMsr from Burkholderia pseudomallei (BPSL2418). BPSL2418 was cloned, overexpressed and purified to enable protein crystallization. The crystallization trials for reduced, Met-SO-bound and MES-bound forms of BPSL2418 were prepared and reasonable crystals of each form were produced. The crystal structures of BPSL2418MES, BPSL2418Met-SO and BPSL2418Reduced were solved at 1.18, 1.4 and 2.0Å, respectively by molecular replacement. The BPSL2418MES crystal belongs to space group P 21 21 21 while BPSL2418Met-SO and BPSL2418Reduced crystals belong to space group P 1 21 1. All three forms share the GAF domain structure of six antiparallel β-strands and four α-helices with connecting loops. The antiparallel β-strands (β1, β2, β5 and β6) are located in the center of the BPSL2418 structure flanked on one side by a three α-helices (α1, α2 and α4) and on the other side by a (loop1, β3, loop2, α3, β4 loop4) unit where loop4 forms a capping flap and covers the active site. The structural comparison of the three forms of BPSL2418 indicates that the catalytically important cysteine is CYS109, where the resolving cysteine is CYS75, which forms a disulfide bond with CYS109. They also suggest that the third conserved cysteine in the active site, CYS85, which is located in α3, is a non-essential cysteine for the catalytic function but it may play a role in the binding of the substrate. The structural comparison of the three forms reveals that conformational changes appear in the active site particularly involving loop4 and CYS109 during catalysis. The 3D structure of BPSL2418 shows strong structure similarity to fRMsrs enzymes, which further suggests that BPSL2418 acts as a free Met-R-SO reductase and shares the catalytic mechanism of fRMsr family.

Keywords: Burkholderia pseudomallei, GAF domain protein, methionine sulfoxide reductase, protein crystallization

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Authors: Po-Sheng Kuo, Che-Wei Lu, Ssu-Ching Chen

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Chlorinated ethenes (CEs) constitute a predominant contaminant in Taiwan's native polluted sites, particularly in groundwater inundated with sulfate salts that substantially impede remediation efforts. The reduction of sulfate by sulfate-reducing bacteria (SRB) impairs the dechlorination efficiency of Dehalococcoides by generating hydrogen sulfide (H₂S), resulting in incomplete chloride degradation and thereby leading to the failure of bioremediation. In order to elucidate interactions between sulfate reduction and dechlorination, this study aims to establish a co-culture system of Dehalococcoides and SRB, overcoming H₂S inhibition by employing the synthesis of ferrous sulfide (FeS), which is commonly utilized in chemical remediation due to its high reduction potential. Initially, the study demonstrates that the addition of ferrous chloride (FeCl₂) effectively removed H₂S production from SRB and enhanced the degradation of trichloroethylene to ethene. This process overcomes the inhibition caused by H₂S produced by SRB in high sulfate environments. Compared to different concentrations of ferrous dosages for the biogenic generation of FeS, the efficiency was optimized by adding FeCl₂ at an equal ratio to the concentration of sulfate in the environment. This was more effective in removing H₂S and crystal particles under 10 times smaller than those synthesized under excessive FeCl₂ dosages, addressing clogging issues in situ remediation. Finally, utilizing Taiwan's indigenous dechlorinating consortium in a simulated high sulfate-contaminated environment, the biodiversity of microbial species was analyzed to reveal a higher species richness within the FeS group, conducive to ecological stability. This study validates the potential of the co-culture system in generating biogenic FeS under sulfate and CEs co-contamination, removing sulfate-reducing products, and improving CE remediation through integrated chemical and biological remediations.

Keywords: biogenic ferrous sulfide, chlorinated ethenes, Dehalococcoides, sulfate-reducing bacteria, sulfide inhibition

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Authors: Sudip Mondal, Biswanath Mondal, Sudit S. Mukhopadhyay, Apurba Dey

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Bioactive materials improve devices for a long lifespan but have mechanical limitations. Mechanical characterization is one of the very important characteristics to evaluate the life span and functionality of the scaffold material. After implantation of scaffold material the primary stage rejection of scaffold occurs due to non biocompatible effect of host body system. The second major problems occur due to the effect of mechanical failure. The mechanical and biocompatibility failure of the scaffold materials can be overcome by the prior evaluation of the scaffold materials. In this study chemically treated Labeo rohita scale is used for synthesizing hydroxyapatite (HAp) biomaterial. Thermo-gravimetric and differential thermal analysis (TG-DTA) is carried out to ensure thermal stability. The chemical composition and bond structures of wet ball-milled calcined HAp powder is characterized by Fourier Transform Infrared spectroscopy (FTIR), X-ray Diffraction (XRD), Field Emission Scanning Electron Microscopy (FE-SEM), Transmission Electron Microscopy (TEM), Energy Dispersive X-ray (EDX) analysis. Fish scale derived apatite materials consists of nano-sized particles with Ca/P ratio of 1.71. The biocompatibility through cytotoxicity evaluation and MTT assay are carried out in MG63 osteoblast cell lines. In the cell attachment study, the cells are tightly attached with HAp scaffolds developed in the laboratory. The result clearly suggests that HAp material synthesized in this study do not have any cytotoxic effect, as well as it has a natural binding affinity for mammalian cell lines. The synthesized HAp powder further successfully used to develop porous scaffold material with suitable mechanical property of ~0.8GPa compressive stress, ~1.10 GPa a hardness and ~ 30-35% porosity which is acceptable for implantation in trauma region for animal model. The histological analysis also supports the bio-affinity of processed HAp biomaterials in Wistar rat model for investigating the contact reaction and stability at the artificial or natural prosthesis interface for biomedical function. This study suggests the natural sourced fish scale-derived HAp material could be used as a suitable alternative biomaterial for tissue engineering application in near future.

Keywords: biomaterials, hydroxyapatite, scaffold, mechanical property, tissue engineering

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Authors: W. Jahouach-Rabai, J. Aribi, Z. Azzouz-Berriche, R. Lahsni, F. Hosni

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Gamma irradiation applied in removing pharmaceutical contaminants from wastewater is an effective advanced oxidation process (AOP), considered as an alternative to conventional water treatment technologies. In this purpose, the degradation efficiency of several detected contaminants under gamma irradiation was evaluated. In fact, radiolysis of organic pollutants in aqueous solutions produces powerful reactive species, essentially hydroxyl radical ( ·OH), able to destroy recalcitrant pollutants in water. Pharmaceuticals considered in this study are aqueous solutions of paracetamol, ibuprofen, and diclofenac at different concentrations 0.1-1 mmol/L, which were treated with irradiation doses from 3 to 15 kGy. The catalytic oxidation of these compounds by gamma irradiation was investigated using hydrogen peroxide (H₂O₂) as a convenient oxidant. Optimization of the main parameters influencing irradiation process, namely irradiation doses, initial concentration and oxidant volume (H₂O₂) were investigated, in the aim to release high degradation efficiency of considered pharmaceuticals. Significant modifications attributed to these parameters appeared in the variation of degradation efficiency, chemical oxygen demand removal (COD) and concentration of radio-induced radicals, confirming them synergistic effect to attempt total mineralization. Pseudo-first-order reaction kinetics could be used to depict the degradation process of these compounds. A sophisticated analytical study was released to quantify the detected radio-induced radicals (electron paramagnetic resonance spectroscopy (EPR) and high performance liquid chromatography (HPLC)). All results showed that this process is effective for the degradation of many pharmaceutical products in aqueous solutions due to strong oxidative properties of generated radicals mainly hydroxyl radical. Furthermore, the addition of an optimal amount of H₂O₂ was efficient to improve the oxidative degradation and contribute to the high performance of this process at very low doses (0.5 and 1 kGy).

Keywords: AOP, COD, hydroxyl radical, EPR, gamma irradiation, HPLC, pharmaceuticals

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Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

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Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

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Authors: Mujahid Farid, Shafaqat Ali, Muhammad Bilal Shakoor

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Heavy metals pollution of soil is a prevalent global problem and oilseed rape (Brassica napus L.) are considered useful for the restoration of metal contaminated soils. Phytoextraction is an in-situ environment-friendly technique for the clean-up of contaminated soils. Response to cadmium (Cd) toxicity in combination with a chelator, Ethylenediamminetetraacetic acid (EDTA) was studied in oilseed rape grown hydroponically in greenhouse conditions under three levels of Cd (0, 10, and 50 µM) and two levels of EDTA (0 and 2.5 mM). Cd decreased plant growth, biomass and chlorophyll concentrations while the application of EDTA enhanced plant growth by reducing Cd-induced effects in Cd-stressed plants. Significant decrease in photosynthetic parameters was found by the Cd alone. Addition of EDTA improved the net photosynthetic and gas exchange capacity of plants under Cd stress. Cd at 10 and 50 μM significantly increased electrolyte leakage, the production of hydrogen peroxidase (H2O2) and malondialdehyde (MDA) and a significant reduction was observed in the activities of catalase (CAT), guaiacol peroxidase (POD), ascorbate peroxidase (APX), and superoxide dismutase under Cd stress plants. Application of EDTA at the rate of 2.5 mM alone and with combination of Cd increased the antioxidant enzymes activities and reduced the electrolyte leakage and production of H2O2 and MDA. Oilseed rape (Brassica napus L.) actively accumulated Cd in roots, stems and leaves and the addition of EDTA boosted the uptake and accumulation of Cd in oil seed rape by dissociating Cd in culture media. The present results suggest that under 8 weeks Cd-induced stress, application of EDTA significantly improve plant growth, chlorophyll content, photosynthetic, gas exchange capacity, improving enzymes activities and increased the metal uptake in roots, stems and leaves of oilseed rape (Brassica napus L.) respectively.

Keywords: antioxidant enzymes, cadmium, chelator, EDTA, growth, oilseed rape

Procedia PDF Downloads 389

Authors: Naci Büyükkaracığan, Murat Ahmet Ökmen

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In parallel with the population growth rate, the need of human being for energy sources in the world is gradually increasing incessant. The addition of this situation that demand for energy will be busier in the future, industrialization, the rise in living standards and technological developments, especially in developing countries. Alternative energy sources have aroused interest due to reasons such as serious environmental issues that were caused by fossil energy sources, potentially decreasing reserves, different social, political and economic problems caused by dependency on source providing countries and price instability. Especially in developed countries as European countries and also U.S.A particularly, alternative energy sources such as wind, geothermal, solar and biomass energy, hydrolic and hydrogen have been utilized in different forms, especially in electricity production. It includes a review of technical and environmental factors for energy sources that are potential replacements for fossil fuels and examines their fitness to supply the energy for a high standard of living on a worldwide basis. Despite all developments, fossil energy sources have been overwhelmingly used all around the world in primary energy sources consumption and they will outnumber other energy sources in the short term. Today, parallel to population growth and economy in Turkey, energy sources consumption is increasingly continuing. On one side, Turkey, currently 80% dependent on energy providing countries, has been heavily conducting fossil energy sources raw material quest within its own borders in order to lower the percentage, and the other side, there have been many researches for exploring potential of alternative energy sources and utilization. This case will lead to both a decrease in foreign energy dependency and a variety of energy sources. This study showed the current energy potential of Turkey and presents historical development of these energy sources and their share in electricity production. The research also seeked for answers to arguments that if the potential can be sufficient in the future. As a result of this study, it was concluded that observed geothermal energy, particularly active tectonic regions of Turkey, to have an alternative energy potential could be considered to be valuable on bass wind and solar energy.

Keywords: alternative energy sources, energy productions, hydroenergy, solar energy, wind energy

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Authors: S. M. Chabane sari S. Zargou, A.R. Senoudi, F. Benmouna

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Immobilization of nano particles (NPs) is the subject of numerous studies pertaining to the design of polymer nano composites, supported catalysts, bioactive colloidal crystals, inverse opals for novel optical materials, latex templated-hollow inorganic capsules, immunodiagnostic assays; “Pickering” emulsion polymerization for making latex particles and film-forming composites or Janus particles; chemo- and biosensors, tunable plasmonic nano structures, hybrid porous monoliths for separation science and technology, biocidal polymer/metal nano particle composite coatings, and so on. Particularly, in the recent years, the literature has witnessed an impressive progress of investigations on polymer coatings, grafts and particles as supports for anchoring nano particles. This is actually due to several factors: polymer chains are flexible and may contain a variety of functional groups that are able to efficiently immobilize nano particles and their precursors by dispersive or van der Waals, electrostatic, hydrogen or covalent bonds. We review methods to prepare polymer-immobilized nano particles through a plethora of strategies in view of developing systems for separation, sensing, extraction and catalysis. The emphasis is on methods to provide (i) polymer brushes and grafts; (ii) monoliths and porous polymer systems; (iii) natural polymers and (iv) conjugated polymers as platforms for anchoring nano particles. The latter range from soft bio macromolecular species (proteins, DNA) to metallic, C60, semiconductor and oxide nano particles; they can be attached through electrostatic interactions or covalent bonding. It is very clear that physicochemical properties of polymers (e.g. sensing and separation) are enhanced by anchored nano particles, while polymers provide excellent platforms for dispersing nano particles for e.g. high catalytic performances. We thus anticipate that the synergetic role of polymeric supports and anchored particles will increasingly be exploited in view of designing unique hybrid systems with unprecedented properties.

Keywords: gold, layer, polymer, macromolecular

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Authors: Lali Kutateladze, Tamar Urushadze, Tamar Dudauri, Besarion Metreveli, Nino Zakariashvili, Izolda Khokhashvili, Maya Jobava

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Lignocellulosic waste streams from agriculture, paper and wood industry are renewable, plentiful and low-cost raw materials that can be used for large-scale production of liquid and gaseous biofuels. As opposed to prevailing multi-stage biotechnological processes developed for bioconversion of cellulosic substrates to ethanol where high-cost cellulase preparations are used, Consolidated Bioprocessing (CBP) offers to accomplish cellulose and xylan hydrolysis followed by fermentation of both C6 and C5 sugars to ethanol in a single-stage process. Syntrophic microbial consortium comprising of anaerobic, thermophilic, cellulolytic, and saccharolytic bacteria in the genus Clostridia with improved ethanol productivity and high tolerance to fermentation end-products had been proposed for achieving CBP. 65 new strains of anaerobic thermophilic cellulolytic and saccharolytic Clostridia were isolated from different wetlands and hot springs in Georgia. Using new isolates, fermentation of mechanically pretreated wheat straw and corn stalks was done under oxygen-free nitrogen environment in thermophilic conditions (T=550C) and pH 7.1. Process duration was 120 hours. Liquid and gaseous products of fermentation were analyzed on a daily basis using Perkin-Elmer gas chromatographs with flame ionization and thermal detectors. Residual cellulose, xylan, xylose, and glucose were determined using standard methods. Cellulolytic and saccharolytic bacteria strains degraded mechanically pretreated herbaceous cellulosic wastes and fermented glucose and xylose to ethanol, acetic acid and gaseous products like hydrogen and CO2. Specifically, maximum yield of ethanol was reached at 96 h of fermentation and varied between 2.9 – 3.2 g/ 10 g of substrate. The content of acetic acid didn’t exceed 0.35 g/l. Other volatile fatty acids were detected in trace quantities.

Keywords: anaerobic bacteria, cellulosic wastes, Clostridia sp, ethanol

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Authors: Sima Shakoorjavan, Mahdieh Eskafi, Dawid Stawski, Somaye Akbari

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In this study, poly (amidoamine) dendritic material (PAMAM) and poly (acrylic acid) (PAA) as polycation and polyanion were deposited on surface charged polylactide (PLA) nonwoven to study the relationship of dye absorption capacity of layered-PLA with the number of deposited layers. To produce negatively charged-PLA, acrylic acid (AA) was grafted on the PLA surface (PLA-g-AA) through a chemical redox reaction with the strong oxidizing agent. Spectroscopy analysis, water contact measurement, and FTIR-ATR analysis confirm the successful grafting of AA on the PLA surface through the chemical redox reaction method. In detail, an increase in dye absorption percentage by 19% and immediate absorption of water droplets ensured hydrophilicity of PLA-g-AA surface; and the presence of new carbonyl bond at 1530 cm-¹ and a wide peak of hydroxyl between 3680-3130 cm-¹ confirm AA grafting. In addition, PLA as linear polyester can undergo aminolysis, which is the cleavage of ester bonds and replacement with amid bonds when exposed to an aminolysis agent. Therefore, to produce positively charged PLA, PAMAM as amine-terminated dendritic material was introduced to PLA molecular chains at different conditions; (1) at 60 C for 0.5, 1, 1.5, 2 hours of aminolysis and (2) at room temperature (RT) for 1, 2, 3, and 4 hours of aminolysis. Weight changes and spectrophotometer measurements showed a maximum in weight gain graph and K/S value curve indicating the highest PAMAM attachment at 60 C for 1 hour and RT for 2 hours which is considered as an optimum condition. Also, the emerging new peak around 1650 cm-1 corresponding to N-H bending vibration and double wide peak at around 3670-3170 cm-1 corresponding to N-H stretching vibration confirm PAMAM attachment in selected optimum condition. In the following, regarding the initial surface charge of grafted-PLA, lbl deposition was performed and started with PAA or PAMAM. FTIR-ATR results confirm chemical changes in samples due to deposition of the first layer (PAA or PAMAM). Generally, spectroscopy analysis indicated that an increase in layer number costed dye absorption capacity. It can be due to the partial deposition of a new layer on the previously deposited layer; therefore, the available PAMAM at the first layer is more than the third layer. In detail, in the case of layer-PLA starting lbl with negatively charged, having PAMAM as the first top layer (PLA-g-AA/PAMAM) showed the highest dye absorption of both cationic and anionic model dye.

Keywords: surface modification, layer-by-layer technique, dendritic materials, PAMAM, dye absorption capacity, PLA nonwoven

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Authors: S. Chaudhuri, P. A. Bhobe

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Fe₂TiSn is a non-magnetic full Heusler alloy with a small gap (~ 0.07 eV) at the Fermi level. The electronic structure is highly symmetric in both the spin bands and a small percentage of substitution of holes or electrons can push the system towards spin polarization. A stable 100% spin polarization or half-metallicity is very desirable in the field of spintronics, making Fe₂TiSn a highly attractive material. However, this composition suffers from an inherent anti-site disorder between Fe and Ti sites. This paper reports on the method adopted to control the anti-site disorder and the realization of the half-metallic ground state in Fe₂TiSn, achieved by chemical substitution. Here, Sb was substituted at Sn site to obtain Fe₂TiSn₁₋ₓSbₓ compositions with x = 0, 0.1, 0.25, 0.5 and 0.6. All prepared compositions with x ≤ 0.6 exhibit long-range L2₁ ordering and a decrease in Fe – Ti anti-site disorder. The transport and magnetic properties of Fe₂TiSn₁₋ₓSbₓ compositions were investigated as a function of temperature in the range, 5 K to 400 K. Electrical resistivity, magnetization, and Hall voltage measurements were carried out. All the experimental results indicate the presence of the half-metallic ground state in x ≥ 0.25 compositions. However, the value of saturation magnetization is small, indicating the presence of compensated magnetic moments. The observed magnetic moments' values are in close agreement with the Slater–Pauling rule in half-metallic systems. Magnetic interactions in Fe₂TiSn₁₋ₓSbₓ are understood from the local crystal structural perspective using extended X-ray absorption fine structure (EXAFS) spectroscopy. The changes in bond distances extracted from EXAFS analysis can be correlated with the hybridization between constituent atoms and hence the RKKY type magnetic interactions that govern the magnetic ground state of these alloys. To complement the experimental findings, first principle electronic structure calculations were also undertaken. The spin-polarized DOS complies with the experimental results for Fe₂TiSn₁₋ₓSbₓ. Substitution of Sb (an electron excess element) at Sn–site shifts the majority spin band to the lower energy side of Fermi level, thus making the system 100% spin polarized and inducing long-range magnetic order in an otherwise non-magnetic Fe₂TiSn. The present study concludes that a stable half-metallic system can be realized in Fe₂TiSn with ≥ 50% Sb – substitution at Sn – site.

Keywords: antisite disorder, EXAFS, Full Heusler alloy, half metallic ferrimagnetism, RKKY interactions

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Authors: Bogale Tadesse, Krutik Parikh, Ndagha Mkandawire, Boris Albijanic, Nimal Subasinghe

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It is well established that the floatability and selectivity of mineral particles are highly dependent on the particle size. Generally, a particle size of 10 micron is considered as the critical size below which both flotation selectivity and recovery decline sharply. It is widely accepted that the majority of ultrafine particles, including highly liberated valuable minerals, will be lost in tailings during a conventional flotation process. This is highly undesirable particularly in the processing of finely disseminated complex and refractory ores where there is a requirement for fine grinding in order to liberate the valuable minerals. In addition, the continuing decline in ore grade worldwide necessitates intensive processing of low grade mineral deposits. Recent advances in comminution allow the economic grinding of particles down to 10 micron sizes to enhance the probability of liberating locked minerals from low grade ores. Thus, it is timely that the flotation of fine and ultrafine particles is improved in order to reduce the amount of valuable minerals lost as slimes. It is believed that the use of fine bubbles in flotation increases the bubble-particle collision efficiency and hence the flotation performance. Electroflotation, where bubbles are generated by the electrolytic breakdown of water to produce oxygen and hydrogen gases, leads to the formation of extremely finely dispersed gas bubbles with dimensions varying from 5 to 95 micron. The sizes of bubbles generated by this method are significantly smaller than those found in conventional flotation (> 600 micron). In this study, microbubbles generated by electrolysis of water were injected into a bench top flotation cell to assess the performance electroflotation in enhancing the flotation of fine and ultrafine pyrite particles of sizes ranging from 5 to 53 micron. The design of the cell and the results from optimization of the process variables such as current density, pH, percent solid and particle size will be presented at this conference.

Keywords: electroflotation, fine bubbles, pyrite, ultrafine particles

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Authors: Z. Terzopoulou, I. Koliakou, D. Bikiaris

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Tissue engineering offers a new approach to regenerate diseased or damaged tissues such as bone. Great effort is devoted to eliminating the need of removing non-degradable implants at the end of their life span, with biodegradable polymers playing a major part. Poly(ε-caprolactone) (PCL) is one of the best candidates for this purpose due to its high permeability, good biodegradability and exceptional biocompatibility, which has stimulated extensive research into its potential application in the biomedical fields. However, PCL degrades much slower than other known biodegradable polymers and has a total degradation of 2-4 years depending on the initial molecular weight of the device. This is due to its relatively hydrophobic character and high crystallinity. Consequently, much attention has been given to the tunable degradation of PCL to meet the diverse requirements of biomedicine. Poly(ε-caprolactone) (PCL) is a biodegradable polyester that lacks bioactivity, so when used in bone tissue engineering, new bone tissue cannot bond tightly on the polymeric surface. Therefore, it is important to incorporate reinforcing fillers into PCL matrix in order to result in a promising combination of bioactivity, biodegradability, and strength. Natural clay halloysite nanotubes (HNTs) were incorporated into PCL polymeric matrix, via in situ ring-opening polymerization of caprolactone, in concentrations 0.5, 1 and 2.5 wt%. Both unmodified and modified with aminopropyltrimethoxysilane (APTES) HNTs were used in this study. The effect of nanofiller concentration and functionalization with end-amino groups on the physicochemical properties of the prepared nanocomposites was studied. Mechanical properties were found enhanced after the incorporation of nanofillers, while the modification increased further the values of tensile and impact strength. Thermal stability of PCL was not affected by the presence of nanofillers, while the crystallization rate that was studied by Differential Scanning Calorimetry (DSC) and Polarized Light Optical Microscopy (POM) increased. All materials were subjected to enzymatic hydrolysis in phosphate buffer in the presence of lipases. Due to the hydrophilic nature of HNTs, the biodegradation rate of nanocomposites was higher compared to neat PCL. In order to confirm the effect of hydrophilicity, contact angle measurements were also performed. In vitro biomineralization test confirmed that all samples were bioactive as mineral deposits were detected by X-ray diffractometry after incubation in SBF. All scaffolds were tested in relevant cell culture using osteoblast-like cells (MG-63) to demonstrate their biocompatibility

Keywords: biomaterials, nanocomposites, scaffolds, tissue engineering

Procedia PDF Downloads 310

Authors: Ravi Verma

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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

Procedia PDF Downloads 87

Authors: Rima Zakzouk, Yasushi Shimada, Yasunori Sumi, Junji Tagami

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Background and purpose: The resin composite has become the main material for the restorations of caries in recent years due to aesthetic characteristics, especially with the development of the adhesive techniques. The quality of adhesion to tooth structures is depending on an exchange process between inorganic tooth material and synthetic resin and a micromechanical retention promoted by resin infiltration in partially demineralized dentin. Optical coherence tomography (OCT) is a noninvasive diagnostic method for obtaining cross-sectional images that produce high-resolution of the biological tissue at the micron scale. The aim of this study was to evaluate the gap formation at adhesive/tooth interface of two-step self-etch adhesives that are preceded with or without phosphoric acid pre-etching in different regions of teeth using SS-OCT. Materials and methods: Round tapered cavities (2×2 mm) were prepared in cervical part of bovine incisors teeth and divided into 2 groups (n=10): first group self-etch adhesive (Clearfil SE Bond) was applied for SE group and second group treated with acid etching before applying the self-etch adhesive for PA group. Subsequently, both groups were restored with Estelite Flow Quick Flowable Composite Resin and observed under OCT. Following 5000 thermal cycles, the same section was obtained again for each cavity using OCT at 1310-nm wavelength. Scanning was repeated after two months to monitor the gap progress. Then the gap length was measured using image analysis software, and the statistics analysis were done between both groups using SPSS software. After that, the cavities were sectioned and observed under Confocal Laser Scanning Microscope (CLSM) to confirm the result of OCT. Results: Gaps formed at the bottom of the cavity was longer than the gap formed at the margin and dento-enamel junction in both groups. On the other hand, pre-etching treatment led to damage the DEJ regions creating longer gap. After 2 months the results showed almost progress in the gap length significantly at the bottom regions in both groups. In conclusions, phosphoric acid etching treatment did not reduce the gap lrngth in most regions of the cavity. Significance: The bottom region of tooth was more exposed to gap formation than margin and DEJ regions, The DEJ damaged with phosphoric acid treatment.

Keywords: optical coherence tomography, self-etch adhesives, bottom, dento enamel junction

Procedia PDF Downloads 222

Authors: Erni Agustin, Zendy Prameswari

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The Law Number 1 Year 1974 on Marriage was issued by Indonesian Government to replace the old marriage law stipulated in Burgerlijk Wetboek inherited from the Dutch colonial. The Law defines marriage as both physical and mental bond between a man and a woman as husband and wife with the purpose to form a harmonious family based on deity. Marriage shall be conducted when determined requirements are met based on the Law. Article 7 of the Law Number 1 Year 1974 stipulates the minimum age requirement to enter into marriage, which is 19 years for men and 16 years for women. This stipulation is made to make the marriage achieve the true goal to form a happy, eternal and prosperous family. It is expected at that age, each party has a mature soul and physic. However, it is possible for those who have not reached the age to enter into marriage if there is a dispensation granted by the courts or other official designated by the parents of each party in the marriage. As many other countries in the world, Indonesia has serious problems linked with the child or underage marriage. Indonesia is one of the countries with the highest absolute numbers of child marriage. In 2012, a judicial review was filed to the Constitutional Court against the provisions of the minimum age limit in the Law Number 1 Year 1974 on Marriage. The appeal was filed in order to raise the limit of minimum age for women from 16 years to be 18 years. However, the Constitutional Court considered that the provisions on the minimum age in the Law Number 1 Year 1974 on Marriage is constitutional. At the international level, Indonesia has participated in the formulation of variety of international human rights instrument which have an impact on children, and is a party to a number of them. Indonesia ratified the CRC through Presidential Decree of the Republic of Indonesia Number 36 Year 1990 on 5 September 1990. This paper attempts to analyze three main issues. Firstly, it will scrutinize the ratio legis of the stipulation on minimum age requirement to enter into marriage in the Law Number 1 Year 1974 on Marriage. Secondly, it will discuss the conformity of Indonesian marriage law to the principles and provisions on the CRC. Last, this paper will elaborate the legal measures shall be taken to strengthen the legal protection for children against child marriage. This paper is a doctrinal research using statute, conceptual and historical approaches. This study argues that The Law-making of Indonesian marriage law influenced by religious values that live in Indonesia. With regard to the conformity of Indonesian marriage law with the CRC, Indonesia is facing the issue of the compatibility of its respective national law with the CRC. Therefore, the legal measures that have to be taken are to review and amend the Indonesian Marriage Law to provide better protection for the children against underage marriage.

Keywords: child marriage, children’s rights, indonesian marriage law, underage marriage

Procedia PDF Downloads 197

Authors: Naima Bouslah, Leila Bounabi, Farid Ouazib, Nabila Haddadine

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Conventional release dosage forms are known to provide an immediate release of the drug. Controlling the rate of drug release from polymeric matrices is very important for a number of applications, particularly in the pharmaceutical area. Hydrogels are polymers in three-dimensional network arrangement, which can absorb and retain large amounts of water without dissolution. They have been frequently used to develop controlled released formulations for oral administration because they can extend the duration of drug release and thus reduce dose to be administrated improving patient compliance. Tramadol is an opioid pain medication used to treat moderate to moderately severe pain. When taken as an immediate-release oral formulation, the onset of pain relief usually occurs within about an hour. In the present work, we synthesized pH-responsive hydrogels of (hydroxyl ethyl methacrylate-co-acrylic acid), (HEMA-AA) for control drug delivery of tramadol in the gastro-intestinal tractus. The hydrogels with different acrylic acid content, were synthesized by free radical polymerization and characterized by FTIR spectroscopy, X ray diffraction analysis (XRD), differential scanning calorimetry (DSC) and thermo gravimetric analysis (TGA). FTIR spectroscopy has shown specific hydrogen bonding interactions between the carbonyl groups of the hydrogels and hydroxyl groups of tramadol. Both the XRD and DSC studies revealed that the introduction of tramadol in the hydrogel network induced the amorphization of the drug. The swelling behaviour, absorptive kinetics and the release kinetics of tramadol in simulated gastric fluid (pH 1.2) and in simulated intestinal fluid (pH 7.4) were also investigated. The hydrogels exhibited pH-responsive behavior in the swelling study. The (HEMA-AA) hydrogel swelling was much higher in pH =7.4 medium. The tramadol release was significantly increased when pH of the medium was changed from simulated gastric fluid (pH 1.2) to simulated intestinal fluid (pH 7.4). Using suitable mathematical models, the apparent diffusional coefficients and the corresponding kinetic parameters have been calculated.

Keywords: biopolymres, drug delivery, hydrogels, tramadol

Procedia PDF Downloads 354

Authors: I. C. Cho, W. H. Wen, H. Y. Tsai, T. C. Chao, C. J. Tung

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Tissue-equivalent proportional counter (TEPC) is a useful instrument used to measure radiation single-event energy depositions in a subcellular target volume. The quantity of measurements is the microdosimetric lineal energy, which determines the relative biological effectiveness, RBE, for radiation therapy or the radiation-weighting factor, WR, for radiation protection. TEPC is generally used in a mixed radiation field, where each component radiation has its own RBE or WR value. To reduce the pile-up effect during radiotherapy measurements, a miniature TEPC (mini TEPC) with cavity size in the order of 1 mm may be required. In the present work, a homemade mini TEPC with a cylindrical cavity of 1 mm in both the diameter and the height was constructed to measure the lineal energy spectrum of a mixed radiation field with high- and low-LET radiations. Instead of using external radiation beams to penetrate the detector wall, mixed radiation fields were produced by the interactions of neutrons with TEPC walls that contained small plugs of different materials, i.e. Li, B, A150, Cd and N. In all measurements, mini TEPC was placed at the beam port of the Tsing Hua Open-pool Reactor (THOR). Measurements were performed using the propane-based tissue-equivalent gas mixture, i.e. 55% C3H8, 39.6% CO2 and 5.4% N2 by partial pressures. The gas pressure of 422 torr was applied for the simulation of a 1 m diameter biological site. The calibration of mini TEPC was performed using two marking points in the lineal energy spectrum, i.e. proton edge and electron edge. Measured spectra revealed high lineal energy (> 100 keV/m) peaks due to neutron-capture products, medium lineal energy (10 – 100 keV/m) peaks from hydrogen-recoil protons, and low lineal energy (< 10 keV/m) peaks of reactor photons. For cases of Li and B plugs, the high lineal energy peaks were quite prominent. The medium lineal energy peaks were in the decreasing order of Li, Cd, N, A150, and B. The low lineal energy peaks were smaller compared to other peaks. This study demonstrated that internally produced mixed radiations from the interactions of neutrons with different plugs in the TEPC wall provided a useful approach for TEPC measurements of lineal energies.

Keywords: TEPC, lineal energy, microdosimetry, radiation quality

Procedia PDF Downloads 464

Authors: Yanghui Xu, Qin Ou, Xintu Wang, Feng Hou, Peng Li, Jan Peter van der Hoek, Gang Liu

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The level and removal of microplastics (MPs) in wastewater treatment plants (WWTPs) has been well evaluated by the particle number, while the mass concentration of MPs and especially nanoplastics (NPs) remains unclear. In this study, microfiltration, ultrafiltration and hydrogen peroxide digestion were used to extract MPs and NPs with different size ranges (0.01−1, 1−50, and 50−1000 μm) across the whole treatment schemes in two WWTPs. By identifying specific pyrolysis products, pyrolysis gas chromatography−mass spectrometry were used to quantify their mass concentrations of selected six types of polymers (i.e., polymethyl methacrylate (PMMA), polypropylene (PP), polystyrene (PS), polyethylene (PE), polyethylene terephthalate (PET), and polyamide (PA)). The mass concentrations of total MPs and NPs decreased from 26.23 and 11.28 μg/L in the influent to 1.75 and 0.71 μg/L in the effluent, with removal rates of 93.3 and 93.7% in plants A and B, respectively. Among them, PP, PET and PE were the dominant polymer types in wastewater, while PMMA, PS and PA only accounted for a small part. The mass concentrations of NPs (0.01−1 μm) were much lower than those of MPs (>1 μm), accounting for 12.0−17.9 and 5.6− 19.5% of the total MPs and NPs, respectively. Notably, the removal efficiency differed with the polymer type and size range. The low-density MPs (e.g., PP and PE) had lower removal efficiency than high-density PET in both plants. Since particles with smaller size could pass the tertiary sand filter or membrane filter more easily, the removal efficiency of NPs was lower than that of MPs with larger particle size. Based on annual wastewater effluent discharge, it is estimated that about 0.321 and 0.052 tons of MPs and NPs were released into the river each year. Overall, this study investigated the mass concentration of MPs and NPs with a wide size range of 0.01−1000 μm in wastewater, which provided valuable information regarding the pollution level and distribution characteristics of MPs, especially NPs, in WWTPs. However, there are limitations and uncertainties in the current study, especially regarding the sample collection and MP/NP detection. The used plastic items (e.g., sampling buckets, ultrafiltration membranes, centrifugal tubes, and pipette tips) may introduce potential contamination. Additionally, the proposed method caused loss of MPs, especially NPs, which can lead to underestimation of MPs/NPs. Further studies are recommended to address these challenges about MPs/NPs in wastewater.

Keywords: microplastics, nanoplastics, mass concentration, WWTPs, Py-GC/MS

Procedia PDF Downloads 274

Authors: Venkataraman Sivasankar, Kiyoshi Omine, Hideaki Sano

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The leaching of fluoride from Plaster Board Waste (PBW) is quite feasible in soil and water environments. The Ministry of Environment, Japan recommended the standard limit of 0.8 mgL⁻¹ or less for fluoride. Although the utilization of PBW as a substitute for cement is rather meritorious, its fluoride leaching behavior deteriorates the quality of soil and water and therefore envisaged as a demerit. In view of this fluoride leaching problem, the present research is focused on immobilizing fluoride in PBW. The immobilization experiments were conducted with four chemical systems operated by DAHP (diammonium hydrogen phosphate) and phosphoric acid carbonization of bamboo mass coupled with certain inorganic reactions using reagents such as calcium hydroxide, sodium hydroxide, and aqueous ammonia. The fluoride immobilization was determined after shaking the reactor contents including the plaster board waste for 24 h at 25˚C. In the DAHP system, the immobilization of fluoride was evident from the leaching of fluoride in the range 0.071-0.12 mgL⁻¹, 0.026-0.14 mgL⁻¹ and 0.068-0.12 mgL⁻¹ for the reaction temperatures at 30˚C, 50˚C, and 90˚C, respectively, with final pH of 6.8. The other chemical systems designated as PACCa, PACAm, and PACNa could immobilize fluoride in PBW, and the resulting solution was analyzed with the fluoride less than the Japanese environmental standard of 0.8 mgL⁻¹. In the case of PACAm and PACCa systems, the calcium concentration was found undetectable and witnessed the formation of phosphate compounds. The immobilization of fluoride was found inversely proportional to the increase in the volume of leaching solvent and dose of PBW. Characterization studies of PBW and the solid after fluoride immobilization was done using FTIR (Fourier transform infrared spectroscopy), Raman spectroscopy, FE-SEM ( Field Emission Scanning Electron Microscopy) with EDAX (Energy Dispersive Spectroscopy), XRD (X-ray diffraction), and XPS (X-ray photoelectron spectroscopy). The results revealed the formation of new calcium phosphate compounds such as apatite, monetite, and hydroxylapatite. The participation of such new compounds in fluoride immobilization seems indispensable through the exchange mechanism of hydroxyl and fluoride groups. Acknowledgment: First author thanks to Japanese Society for the Promotion of Science (JSPS) for the award of the fellowship (ID No. 16544).

Keywords: characterization, fluoride, immobilization, plaster board waste

Procedia PDF Downloads 154

Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

Procedia PDF Downloads 43

Authors: Gaurav Prabhudesai, Gaetan Brill

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The sun's energy source comes from a hydrogen-to-helium thermonuclear reaction, generating a temperature of about 5760 K on its outer layer. On account of this high temperature, energy is radiated by the sun, a part of which reaches the earth. This sunlight, even after losing part of its energy en-route to scattering and absorption, provides a time and space averaged solar flux of 174.7 W/m^2 striking the earth’s surface. According to one study, the solar energy striking earth’s surface in one and a half hour is more than the energy consumption that was recorded in the year 2001 from all sources combined. Thus, technology for extraction of solar energy holds much promise for solving energy crisis. Of the many technologies developed in this regard, Concentrating Solar Power (CSP) plants with central solar tower and receiver system are very impressive because of their capability to provide a renewable energy that can be stored in the form of heat. One design of central receiver towers is an open cavity where sunlight is concentrated into by using mirrors (also called heliostats). This concentrated solar flux produces high temperature inside the cavity which can be utilized in an energy conversion process. The amount of energy captured is reduced by losses occurring at the cavity through all three modes viz., radiation to the atmosphere, conduction to the adjoining structure and convection. This study investigates the natural convection losses to the environment from the receiver. Computational fluid dynamics were used to simulate the fluid flow and heat transfer of the receiver; since no analytical solution can be obtained and no empirical correlations exist for the given geometry. The results provide guide lines for predicting natural convection losses for hexagonal and circular shaped open cavities. Additionally, correlations are given for various inclination angles and aspect ratios. These results provide methods to minimize natural convection through careful design of receiver geometry and modification of the inclination angle, and aspect ratio of the cavity.

Keywords: concentrated solar power (CSP), central receivers, natural convection, CFD, open cavities

Procedia PDF Downloads 284

Authors: Lucija Pustahija, Christine Bandl, Wolfgang Kern, Christian Mitterer

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Concerning today´s ecological demands, producing reliable materials from sustainable resources is a continuously developing topic. Such an example is the production of carbon materials via pyrolysis of natural gases or biomass. The amazing properties of pyrolytic carbon are utilized in various fields, where in particular the application in building industry is a promising way towards the utilization of pyrolytic carbon and composites based on pyrolytic carbon. For many applications, surface modification of carbon is an important step in tailoring its properties. Therefore, in this paper, an investigation of different oxidation methods was performed to prepare the carbon surface before functionalizing it with organosilanes, which act as coupling agents for epoxy and polyurethane resins. Made in such a way, a building material based on carbon composites could be used as a lightweight, durable material that can be applied where water or air filtration / purification is needed. In this work, both wet and dry oxidation were investigated. Wet oxidation was first performed in solutions of nitric acid (at 120 °C and 150 °C) followed by oxidation in hydrogen peroxide (80 °C) for 3 and 6 h. Moreover, a hydrothermal method (under oxygen gas) in autoclaves was investigated. Dry oxidation was performed under plasma and corona discharges, using different power values to elaborate optimum conditions. Selected samples were then (in preliminary experiments) subjected to a silanization of the surface with amino and glycidoxy organosilanes. The functionalized surfaces were examined by X-ray photon spectroscopy and Fourier transform infrared spectroscopy spectroscopy, and by scanning electron microscopy. The results of wet and dry oxidation methods indicated that the creation of functionalities was influenced by temperature, the concentration of the reagents (and gases) and the duration of the treatment. Sequential oxidation in aq. HNO₃ and H₂O₂ results in a higher content of oxygen functionalities at lower concentrations of oxidizing agents, when compared to oxidizing the carbon with concentrated nitric acid. Plasma oxidation results in non-permanent functionalization on the carbon surface, by which it´s necessary to find adequate parameters of oxidation treatments that could enable longer stability of functionalities. Results of the functionalization of the carbon surfaces with organosilanes will be presented as well.

Keywords: building materials, dry oxidation, organosilanes, pyrolytic carbon, resins, surface functionalization, wet oxidation

Procedia PDF Downloads 94

Authors: Feng Wang, Vladislav Vasilyev

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Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

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Authors: Giulia Magi Meconi, Nicholas Ballard, José M. Asua, Ronen Zangi

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Experimental and computational studies are combined to elucidate the adsorption proprieties of ionic and nonionic surfactants on hydrophobic polymer surface such us poly(styrene). To present these two types of surfactants, sodium dodecyl sulfate and poly(ethylene glycol)-block-poly(ethylene), commonly utilized in emulsion polymerization, are chosen. By applying quartz crystal microbalance with dissipation monitoring it is found that, at low surfactant concentrations, it is easier to desorb (as measured by rate) ionic surfactants than nonionic surfactants. From molecular dynamics simulations, the effective, attractive force of these nonionic surfactants to the surface increases with the decrease of their concentration, whereas, the ionic surfactant exhibits mildly the opposite trend. The contrasting behavior of ionic and nonionic surfactants critically relies on two observations obtained from the simulations. The first is that there is a large degree of interweavement between head and tails groups in the adsorbed layer formed by the nonionic surfactant (PEO/PE systems). The second is that water molecules penetrate this layer. In the disordered layer, these nonionic surfactants generate at the surface, only oxygens of the head groups present at the interface with the water phase or oxygens next to the penetrating waters can form hydrogen bonds. Oxygens inside this layer lose this favorable energy, with a magnitude that increases with the surfactants density at the interface. This reduced stability of the surfactants diminishes their driving force for adsorption. All that is shown to be in accordance with experimental results on the dynamics of surfactants desorption. Ionic surfactants assemble into an ordered structure and the attraction to the surface was even slightly augmented at higher surfactant concentration, in agreement with the experimentally determined adsorption isotherm. The reason these two types of surfactants behave differently is because the ionic surfactant has a small head group that is strongly hydrophilic, whereas the head groups of the nonionic surfactants are large and only weakly attracted to water.

Keywords: emulsion polymerization process, molecular dynamics simulations, polymer surface, surfactants adsorption

Procedia PDF Downloads 338

Authors: Noor Hasmini Abd Ghani

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Brand resonance is among of new focused strategy that getting more attention in nowadays by larger companies for their long-term market survival. The brand resonance emphasizing of two main characteristics that are intensity and activity able to generate psychology bond and enduring relationship between a brand and consumer. This strong attachment relationship has represented brand resonance with the concept of consumer brand relationship (CBR) that exhibit competitive advantage for long-term market survival. The main consideration toward this brand resonance approach is not only in the context of larger companies but also can be adapted in Small and Medium Enterprises (SMEs) as well. The SMEs have been recognized as vital pillar to the world economy in both developed and emergence countries are undeniable due to their economic growth contributions, such as opportunity for employment, wealth creation, and poverty reduction. In particular, the facts that SMEs in Malaysia are pivotal to the well-being of the Malaysian economy and society are clearly justified, where the SMEs competent in provided jobs to 66% of the workforce and contributed 40% to the GDP. As regards to it several sectors, the SMEs service category that covers the Food & Beverage (F&B) sector is one of the high-potential industries in Malaysia. For that reasons, SMEs strong brand or brand equity is vital to be developed for their long-term market survival. However, there’s still less appropriate strategies in develop their brand equity. The difficulties have never been so evident until Covid-19 swept across the globe from 2020. Since the pandemic began, more than 150,000 SMEs in Malaysia have shut down, leaving more than 1.2 million people jobless. Otherwise, as the SMEs are the pillar of any economy for the countries in the world, and with negative effect of COVID-19 toward their economic growth, thus, their protection has become important more than ever. Therefore, focusing on strategy that able to develop SMEs strong brand is compulsory. Hence, this is where the strategy of brand resonance is introduced in this study. Mainly, this study aims to investigate the impact of CBR as a predictor and mediator in the context of social media marketing (SMM) activities toward SMEs e-brand equity (or strong brand) building. The study employed the quantitative research design concerning on electronic survey method with the valid response rate of 300 respondents. Interestingly, the result revealed the importance role of CBR either as predictor or mediator in the context of SMEs SMM as well as brand equity development. Further, the study provided several theoretical and practical implications that can benefit the SMEs in enhancing their strategic marketing decision.

Keywords: SME brand equity, SME social media marketing, SME consumer brand relationship, SME brand resonance

Procedia PDF Downloads 57

Authors: Antonio A. M. Laudani, Igor O. Golosnoy, Ole T. Thomsen

Abstract:

Rotor blades of large, modern wind turbines are highly susceptible to downward lightning strikes, as well as to triggering upward lightning; consequently, it is necessary to equip them with an effective lightning protection system (LPS) in order to avoid any damage. The performance of existing LPSs is affected by carbon fibre reinforced polymer (CFRP) structures, which lead to lightning-induced damage in the blades, e.g. via electrical sparks. A solution to prevent internal arcing would be to electrically bond the LPS and the composite structures such that to obtain the same electric potential. Nevertheless, elevated temperatures are achieved at the joint interfaces because of high contact resistance, which melts and vaporises some of the epoxy resin matrix around the bonding. The produced high-pressure gasses open up the bonding and can ignite thermal sparks. The objective of this paper is to predict the current density distribution and the temperature field in the adhesive joint cross-section, in order to check whether the resin pyrolysis temperature is achieved and any damage is expected. The finite element method has been employed to solve both the current and heat transfer problems, which are considered weakly coupled. The mathematical model for electric current includes Maxwell-Ampere equation for induced electric field solved together with current conservation, while the thermal field is found from heat diffusion equation. In this way, the current sub-model calculates Joule heat release for a chosen bonding configuration, whereas the thermal analysis allows to determining threshold values of voltage and current density not to be exceeded in order to maintain the temperature across the joint below the pyrolysis temperature, therefore preventing the occurrence of outgassing. In addition, it provides an indication of the minimal number of bonding points. It is worth to mention that the numerical procedures presented in this study can be tailored and applied to any type of joints other than adhesive ones for wind turbine blades. For instance, they can be applied for lightning protection of aerospace bolted joints. Furthermore, they can even be customized to predict the electromagnetic response under lightning strikes of other wind turbine systems, such as nacelle and hub components.

Keywords: carbon fibre reinforced polymer, equipotential bonding, finite element method, FEM, lightning protection system, LPS, wind turbine blades

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