Search results for: chemical bonding

Authors: A. Abdenbi, B. Dennai, B. Touati, M. Bouaaza, A. Saad

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The essential oils of many plants have become popular in recent years and their bioactive principles have recently won several industry sectors, however their use as antibacterial and anti fungal agents has been reported. This study focuses on the physico chemical and phyto chemical with a study of the antimicrobial activity of essential oils of aromatic and medicinal plant of southwest Algeria, this essential oil was obtained by hydro-distillation of aerial parts of Cotula cinerea, belonging to the Asteraceae family, it is very extensive in the spring season in a region called Kenadza road, located 12km from Bechar. Variable anti fungal activity of the essential oil of Cotula cinerea (yield 2%) were revealed about four fungal strains, the minimum inhibitory concentrations of essential oils were determined by the method of dilution in agar. Significant fungal sensitivity of Penicillium sp with an inhibition of 32.3 mm area.

Keywords: Cotula cinerea, essential oil, physico- chemical analysis and phyto- chemical, anti fungal power

Procedia PDF Downloads 414

Authors: Rachid El Aidani, Phuong Nguyen-Tri, Toan Vu-Khanh

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The filter media in synthetic fibre is the most geotextile materials used in aerosol and drainage filtration, particularly for buildings soil reinforcement in civil engineering due to its appropriated properties and its low cost. However, the current understanding of the durability and stability of this material in real service conditions, especially under severe long-term conditions are completely limited. This study has examined the effects of the chemical aging of a filter media in polyester nonwoven under different temperatures (50, 70 and 80˚C) and pH (2. 7 and 12). The effect of aging conditions on mechanical properties, morphology, permeability, thermal stability and molar weigh changes is investigated. The results showed a significant reduction of mechanical properties in term of tensile strength, puncture force and tearing forces of the filter media after chemical aging due to the chemical degradation. The molar mass and mechanical properties changes in different temperature and pH showed a complex dependence of material properties on environmental conditions. The SEM and AFM characterizations showed a significant impact of the thermal aging on the morphological properties of the fibres. Based on the obtained results, the lifetime of the material in different temperatures was determined by the use of the Arrhenius model. These results provide useful information to better understand phenomena occurring during chemical aging of the filter media and may help to predict the service lifetime of this material in real used conditions.

Keywords: nonwoven membrane, chemical aging, mechanical properties, lifetime, filter media

Procedia PDF Downloads 348

Authors: Muhammad Abdul Latif, Edijanti Goenarwo , Intan Rahmania Eka

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Diarrhea is one of the leading causes of morbidity and mortality in many countries, as well as responsible for the deaths of millions of people each year. Previous research showed that the leaves, bark, and root bark of kedondong contains saponins, tannins, and flavonoids. Tannins have anti-diarrheal effects that work as the freeze of protein / astrigen, and may inhibit the secretion of chloride over the tannate bonding between protein in the intestines. Chemical compounds of flavonoids also have an effect as anti-diarrheal block receptors Cl ˉ in intestinal thus reducing the secretion of Cl ˉ to the intestinal lume. This research aims to know the anti-diarrheal activity of extracts kedondong leaf in mice Balb/C strain males in vivo. This research also proves kedondong leaves as an anti-diarrhea through trial efficacy of kedondong leaves as antisekretori and antimotilitas. This research using post-test only controlled group design. Analysis of statistical data normality and homogenity were tested by Kolmogorov Smirnov. If the data obtained homogenous then using ANOVA test. This research using ethanolic extracts kedondong leaf 200, 400 and 800 mg/kg BW to prove there is anti-motility became five treatment groups. The result showed dose of ethanolic extracts kedondong leaf 800 mg/kg BW have significant value (p < 0.005). The conclusion from this extracts kedondong leaf research 800 mg/kg BW have pharmacological effects as antimotility on Balb/C strain male mice.

Keywords: anti-diarrhea, anti-motility, castrol oil, kedondong leaf

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Authors: Omar Omar, Yuan Jun, Hong Jinghua, Jin Chuanhong

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In this work molybdenum dioxide (MoO2) and sulphur powders are used to grow MoS2 mono layers at elevated temperatures T≥800 °C. Centimetre scale continues thin films with grain size up to 410 µm have been grown using chemical vapour deposition. To our best knowledge, these domains are the largest that have been grown so far. Advantage of our approach is not only because of the high quality films with large domain size one can produce, but also the procedure is potentially less hazardous than other methods tried. The thin films have been characterized using transmission electron microscopy (TEM), atomic force microscopy (AFM) and Raman spectroscopy.

Keywords: molybdenum disulphide (MoS2), monolayers, chemical vapour deposition (CVD), growth and characterization

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Authors: M. Mojaddam, M. Araei, T. Saki Nejad, M. Soltani Howyzeh

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In order to study the effect of different levels of triple super phosphate chemical fertilizer and biological phosphate fertilizer (fertile 2) on some morphological traits of corn this research was carried out in Ahvaz in 2002 as a factorial experiment in randomized complete block design with 4 replications.) The experiment included two factors: first, biological phosphate fertilizer (fertile 2) at three levels of 0, 100, 200 g/ha; second, triple super phosphate chemical fertilizer at three levels of 0, 60, 90 kg/ha of pure phosphorus (P2O5). The obtained results indicated that fertilizer treatments had a significant effect on some morphological traits at 1% probability level. In this regard, P2B2 treatment (100 g/ha biological phosphate fertilizer (fertile 2) and 60 kg/ha triple super phosphate fertilizer) had the greatest plan height, stem diameter, number of leaves and ear length. It seems that in Ahvaz weather conditions, decrease of consumption of triple superphosphate chemical fertilizer to less than a half along with the consumption of biological phosphate fertilizer (fertile 2) is highly important in order to achieve optimal results. Therefore, it can be concluded that biological fertilizers can be used as a suitable substitute for some of the chemical fertilizers in sustainable agricultural systems.

Keywords: biological phosphate fertilizer (fertile 2), triple super phosphate, corn, morphological traits

Procedia PDF Downloads 443

Authors: Hande Taşdemir, Meral Şahin, Mehmet Saçak

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Conductive composite materials obtained by physical or chemical mixing of two or more components having conducting and insulating properties have been increasingly attracted. Kaolinite in kaolin clays is one of silicates with two layers of molecular sheets of (Si2O5)2− and [Al2(OH)4]2+ with the chemical composition Al2Si2O5(OH)4. The most abundant hydrophillic kaolinite is extensively used in industrial processes and therefore it is convenient for the preparation of organic/inorganic composites. In this study, conductive poly(N-ethylaniline)/kaolinite composite was prepared by chemical polymerization of N-ethyl aniline in the presence of kaolinite particles using ammonium persulfate as oxidant in aqueous acidic medium. Poly(N-ethylaniline) content and conductivity of composite prepared were systematically investigated as a function of polymerization conditions such as ammonium persulfate, N-ethyl aniline and HCl concentrations. Poly(N-ethylaniline) content and conductivity of composite increased with increasing oxidant and monomer concentrations up to 0.1 M and 0.2 M, respectively, and decreased at higher concentrations. The maximum yield of polymer in the composite (15.0%) and the highest conductivity value of the composite (5.0×10-5 S/cm) was achieved by polymerization for 2 hours at 20°C in HCl of 0.5 M. The structure, morphological analyses and thermal behaviours of poly(N-ethylaniline)/kaolinite composite were characterized by FTIR and XRD spectroscopy, SEM and TGA techniques.

Keywords: kaolinite, poly(N-ethylaniline), conductive composite, chemical polymerization

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Authors: M. Abdullah Al Faruque, Rechana Remadevi, Abu Naser M. Ahsanul Haque, Joselito Razal, Xungai Wang, Maryam Naebe

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Generally, the colouration of textile fibres is performed by using synthetic colourants in dope dyeing or conventional dyeing methods. However, the toxic effect of some synthetic colorants due to long-term exposure can cause several health threats including cancer, asthma and skin diseases. Moreover, in colouration process, these colourants not only consume a massive amount of water but also generates huge proportion of wastewater to the environment. Despite having the environmentally friendly characteristics, current natural colourants have downsides in their yield and need chemical extraction processes which are water consuming as well. In view of this, the present work focuses to develop a chemical-free biocompatible and natural pigment based colouration technique to colour regenerated fibres. Waste alpaca fibre was used as a colourant and the colour properties, as well as the mechanical properties, of the regenerated fibres were investigated. The colourant from waste alpaca was fabricated through mechanical milling process and it was directly applied to the polyacrylonitrile (PAN) dope solution in different ratios of alpaca: PAN (10:90, 20:80, 30:70). The results obtained from the chemical structure characterization suggested that all the coloured regenerated fibres exhibited chemical functional groups of both PAN and alpaca. Furthermore, the color strength was increased gradually with the increment of alpaca content and showed excellent washing fastness properties. These results reveal a potential new pathway for chemical-free dyeing technique for fibres with improved properties.

Keywords: alpaca, chemical-free coloration, natural colorant, polyacrylonitrile, water consumption, wet spinning

Procedia PDF Downloads 172

Authors: D. Karibasavaraja, Ramesh M.R., Sufiyan Ahmed, Noyonika M.R., Sameeksha A. V., Mamatha J., Samiksha S. Urs

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This research paper gives an overview of the experimental analysis of natural fibers with polymer composite. The whole world is concerned about conserving the environment. Henceforth, the demand for natural and decomposable materials is increasing. The application of natural fibers is widely used in aerospace for manufacturing aircraft bodies, and ship construction in navy fields. Based on the literature review, researchers and scientists are replacing synthetic fibers with natural fibers. The selection of these fibers mainly depends on lightweight, easily available, and economical and has its own physical and chemical properties and many other properties that make them a fine quality fiber. The pineapple fiber has desirable properties of good mechanical strength, high cellulose content, and fiber length. Hybrid composite was prepared using different proportions of pineapple fiber and banana fiber, and their ratios were varied in 90% polypropylene mixed with 5% banana fiber and 5% pineapple fiber, 85% polypropylene mixed with 7.5% banana fiber and 7.5% pineapple fiber and 80% polypropylene mixed with 10% banana fiber and 10% pineapple fiber. By impact experimental analysis, we concluded that the combination of 90% polypropylene and 5% banana fiber and 5% pineapple fiber exhibits a higher toughness value with mechanical strength. We also conducted scanning electron microscopy (SEM) analysis which showed better fiber orientation bonding between the banana and pineapple fibers with polypropylene composites. The main aim of the present research is to evaluate the properties of pineapple fiber and banana fiber reinforced with hybrid polypropylene composites.

Keywords: toughness, fracture, impact strength, banana fibers, pineapple fibers, tensile strength, SEM analysis

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Authors: Fatimah Zawani Abdullah, Shereena Mohd Arif, Nurul Malim

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The study of molecular similarity search in chemical database is increasingly widespread, especially in the area of drug discovery. Similarity search is an application in the field of Chemoinformatics to measure the similarity between the molecular structure which is known as the query and the structure of chemical compounds in the database. Similarity search is also one of the approaches in virtual screening which involves computational techniques and scoring the probabilities of activity. The main objective of this work is to determine the best fingerprint when compared to the other five fingerprints selected in this study using PubChem chemical dataset. This paper will discuss the similarity searching process conducted using 6 types of descriptors, which are ECFP4, ECFC4, FCFP4, FCFC4, SRECFC4 and SRFCFC4 on 15 activity classes of PubChem dataset using Tanimoto coefficient to calculate the similarity between the query structures and each of the database structure. The results suggest that ECFP4 performs the best to be used with Tanimoto coefficient in the PubChem dataset.

Keywords: 2D fingerprints, Tanimoto, PubChem, similarity searching, chemoinformatics

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Authors: Y. Shiren, M. Masuzawa, H. Ohkura, T. Yamagata, Y. Aman, N. Kobayashi

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An important problem for the CaSO4/CaSO4･1/2H2O Chemical heat pump (CHP) is that the material is deactivated through repetitive reaction between hydration and dehydration in which the crystal phase of the material is transformed from III-CaSO4 to II-CaSO4. We investigated suppression on the phase change by adding a sulfated compound. The most effective material was MgSO4. MgSO4 doping increased the durability of CaSO4 in the actual CHP repetitive cycle of hydration/dehydration to 3.6 times that of undoped CaSO4. The MgSO4-doped CaSO4 showed a higher phase transition temperature and activation energy for crystal transformation from III-CaSO4 to II-CaSO4. MgSO4 doping decreased the crystal lattice size of CaSO4･1/2H2O and II-CaSO4 to smaller than that of undoped CaSO4. Modification of the crystal structure is considered to be related to the durability change in CaSO4 resulting from MgSO4 doping.

Keywords: CaSO4, chemical heat pump, durability of chemical heat storage material, heat storage

Procedia PDF Downloads 579

Authors: F.I. Adeosun, A.A. Idowu, D.O. Odulate,

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The aims of carrying out this experiment were to determine the water quality and to investigate if the various human and ecological activities around the river have any effect on the physico-chemical parameters of the river’s resources with a view to effectively utilizing these resources. Water samples were collected from two stations on the surface water of Lower Ogun River Akomoje biweekly for a period of 5 months (January to May, 2011). Results showed that temperature ranged between 24.0-30.7oC, transparency (0.53-1.00 m), depth (1.0-3.88 m), alkalinity (4.5-14.5 mg/l), nitrates (0.235-5.445 mg/l), electrical conductivity (140-190µS/cm), dissolved oxygen (4.12-5.32 mg/l), phosphates (0.02 mg/l-0.7 5 mg/l) and total dissolved solids (70-95).The parameters at the deep end (station A) accounted for the bulk of the highest values; there was however no significant differences between the stations at P˂0.05 with the exception of transparency, depth, total dissolved solids and electrical conductivity. The phosphate value was relatively low which accounted for the low productivity and high transparency. The results obtained from the physico-chemical parameters agreed with the limits set by both national and international bodies for drinking and fish growth. It was however observed that during the period of data collection, catch was low and this could be attributed to low level of primary productivity due to the quality of physico-chemical parameters of the water. It is recommended that the agencies involved in the management of the river should put the right policies in place that will effectively enhance proper exploitation of the water resources. More research should also be carried out on the physico-chemical parameters since this work only studied the water for five months.

Keywords: physical, chemical, parameters, water quality, Ogunriver

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Authors: Sujeeta Karki, Jeeban Poudel, Ja Hyung Choi, Sea Cheon Oh

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A lab-scale fluidized bed was used for the study of sewage sludge, a non-lignocellulosic biomass, torrefaction. The influence of torrefaction temperature ranging from 200–350 °C and residence time of 0–50 minutes on the physical and chemical properties of the torrefied product was investigated. Properties of the torrefied product were analyzed on the basis of degree of torrefaction, ultimate and proximate analysis, gas analysis and chemical exergy. The degree of torrefaction and chemical exergy had a positive influence on increasing the torrefaction temperature. Moreover, the effect of torrefaction temperature and residence time on the elemental variation of sewage sludge exhibited an increase in the weight percentage of carbon while the content of H/C and O/C molar ratios decreased. The product gas emitted during torrefaction was analyzed to study the pathway of hydrocarbons and oxygen-containing compounds. The compounds with oxygen were emitted at higher temperatures in contrast to hydrocarbon gases. An attempt was made to obtain the chemical exergy of sewage sludge. In addition, the study of various correlations for predicting the calorific value of torrefied sewage sludge was made.

Keywords: chemical exergy, degree of torrefaction, fluidized bed, higher heating value (HHV), O/C and H/C molar ratios, sewage sludge

Procedia PDF Downloads 168

Authors: Devon Simpson

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Recycled Manure Solids (RMS), attained via centrifugation from Canadian dairy farms, were synthesized into a non-polluting fertilizer by bonding micronutrients (Fe, Zn, and Mn) to cellulose fibers and then assessed for the effectiveness of nutrient recovery in tomatoes. Manure management technology is critical for improving the sustainability of agroecosystems and has the capacity to offer a truly circular economy. The ability to add value to manure byproducts offers an opportunity for economic benefits while generating tenable solutions to livestock waste. The dairy industry is under increasing pressure from new environmental protections such as government restrictions on manure applications, limitations on herd size as well as increased product demand from a growing population. Current systems use RMS as bedding, so there is a lack of data pertaining to RMS use as a fertilizer. This is because of nutrient distribution, where most nutrients are retained in the liquid effluent of the solid-liquid separation. A literature review on the physical and chemical properties of dairy manure further revealed more data for raw manure than centrifuged solids. This research offers an innovative perspective and a new avenue of exploration in the use of RMS. Manure solids in this study were obtained directly from dairy farms in Salmon Arm and Abbotsford, British Columbia, and underwent physical, chemical, and biological characterizations pre- and post-synthesis processing. Samples were sent to A&L labs Canada for analysis. Once characterized and bonded to micronutrients, the effect of synthesized RMS on nutrient recovery in tomatoes was studied in a greenhouse environment. The agricultural research package ‘agricolae’ for R was used for experimental design and data analysis. The growth trials consisted of a randomized complete block design (RCBD) that allowed for analysis of variance (ANOVA). The primary outcome was to measure nutrient uptake, and this was done using an Inductively Coupled Plasma Mass Spectrometer (IC-PMS) to analyze the micronutrient content of both the tissue and fruit of the tomatoes. It was found that treatments containing bonded dairy manure solids had an increased micronutrient concentration. Treatments with bonded dairy manure solids also saw an increase in yield, and a brix analysis showed higher sugar content than the untreated control and a grower standard.

Keywords: aoecosystems, dairy manure, micronutrient fertilizer, manure management, nutrient recovery, nutrient recycling, recycled manure solids, regenerative agricugrlture, sustainable farming

Procedia PDF Downloads 194

Authors: Emad Hafez, Mahmoud Seleiman

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Two field experiments were carried out in order to investigate the effect of chemical inducers [benzothiadiazole 0.9 mM L-1, oxalic acid 1.0 mM L-1, salicylic acid 0.2 mM L-1] on physiological and technological traits as well as on yields and antioxidant enzyme activities of barley grown under abiotic stress (i.e. water surplus and deficit conditions). Results showed that relative water content, leaf area, chlorophyll and yield as well as technological properties of barley were improved with chemical inducers application under water surplus and water-stress conditions. Antioxidant enzymes activity (i.e. catalase and peroxidase) were significantly increased in barley grown under water-stress and treated with chemical inducers. Yield and related parameters of barley presented also significant decrease under water-stress treatment, while chemical inducers application enhanced the yield-related traits. Starch and protein contents were higher in plants treated with salicylic acid than in untreated plants when water-stress was applied. In conclusion, results show that chemical inducers application have a positive interaction and synergetic influence and should be suggested to improve plant growth, yield and technological properties of water stressed barley. Salicylic acid application was better than oxalic acid and benzothiadiazole in terms of plant growth and yield improvement.

Keywords: antioxidant enzymes, drought stress, Hordeum vulgare L., quality, yield

Procedia PDF Downloads 305

Authors: Duwage C. Perera, Ravisha N. Mudalige, Jay N. Meegoda

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Per- and polyfluoroalkyl substances (PFAS), often referred to as "forever chemicals," are a class of environmentally persistent pollutants known for their exceptional chemical stability and resistance to conventional degradation methods. Among the various PFAS compounds, perfluorooctanoic acid (PFOA) has emerged as a priority contaminant due to its widespread occurrence, bioaccumulative nature, and toxicological effects on human health and ecosystems. The need for effective remediation strategies has driven significant interest in understanding the interactions between PFOA and potential adsorbent materials such as soils and sediments at the molecular level. In this study, density functional theory (DFT) is employed to investigate the adsorption mechanisms of PFOA on kaolinite, a naturally abundant clay mineral with promising applications in PFAS remediation. The computational approach involves constructing atomistic models of the kaolinite (001) surface to capture its unique structural and chemical characteristics. Both the tetrahedral (Si-O) and octahedral (Al-O) layers of kaolinite are included in the models, with varying degrees of surface hydroxylation to simulate environmentally relevant conditions. PFOA is modeled in both protonated and deprotonated states, reflecting its behavior under different pH levels commonly encountered in natural and engineered systems. The adsorption energies are calculated to quantify the affinity of PFOA for kaolinite, while Bader charge analysis is conducted to examine charge redistribution and electrostatic interactions during the adsorption process. A detailed investigation of the molecular interactions between PFOA and kaolinite reveals the critical role of hydrogen bonding, van der Waals forces, and electrostatic interactions in PFOA adsorption. The carboxylic group of PFOA demonstrates strong binding to hydroxylated sites on the kaolinite surface, while the hydrophobic tail of PFOA interacts minimally with the mineral, reflecting its dual hydrophilic-hydrophobic nature. Vibrational frequency analysis is performed to identify shifts in the functional group vibrations, providing additional evidence of strong chemical interactions between PFOA and kaolinite. This study provides a comprehensive understanding of the molecular-level interactions governing PFOA adsorption on kaolinite. By elucidating the underlying mechanisms, it establishes a foundation for the design and optimization of clay-based remediation technologies aimed at mitigating PFAS contamination in environmental systems. Future work integrating experimental validation with the computational insights presented here will further enhance the applicability of kaolinite and other clay minerals in PFAS remediation efforts, addressing a critical global environmental challenge.

Keywords: adsorption mechanism, carbon-fluorine bond stability, density functional theory, kaolinite adsorption, perfluorooctanoic acid, PFAS, soil and water contamination

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Authors: N. Stevulova, I. Schwarzova

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The possibility of using industrial hemp as a source of natural fibers for purpose of construction, mainly for the preparation of lightweight composites based on hemp hurds is described. In this article, an overview of measurement results of important technical parameters (compressive strength, density, thermal conductivity) of composites based on organic filler - chemically modified hemp hurds in three solutions (EDTA, NaOH and Ca(OH)2) and inorganic binder MgO-cement after 7, 28, 60, 90 and 180 days of hardening is given. The results of long-term water storage of 28 days hardened composites at room temperature were investigated. Changes in the properties of composites caused by chemical treatment of hemp material are discussed.

Keywords: hemp hurds, chemical modification, lightweight composites, testing material properties

Procedia PDF Downloads 349

Authors: Bachir Chemani, Rachid Halfaoui, Madani Maalem

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The manufacturing technology of band cotton is very delicate and depends to choice of certain parameters such as torsion of warp yarn. The fabric elasticity is achieved without the use of any elastic material, chemical expansion, artificial or synthetic and it’s capable of creating pressures useful for therapeutic treatments.Before use, the band is subjected to treatments of specific preparation for obtaining certain elasticity, however, during its treatment, there are some regression parameters. The dependence of manufacturing parameters on the quality of the chemical treatment was confirmed. The aim of this work is to improve the properties of the fabric through the development of manufacturing technology appropriately. Finally for the treatment of the strip pancake 100% cotton, a treatment method is recommended.

Keywords: elastic, cotton, processing, torsion

Procedia PDF Downloads 389

Authors: M. A. Ferhat, M. N. Boukhatem, F. Chemat

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Eucalyptus essential oil is extracted from Eucalyptus globulus of the Myrtaceae family and is also known as Tasmanian blue gum or blue gum. Despite the reputation earned by aromatic and medicinal plants of Algeria. The objectives of this study were: (i) the extraction of the essential oil from the leaves of Eucalyptus globulus Labill., Myrtaceae grown in Algeria, and the quantification of the yield thereof, (ii) the identification and quantification of the compounds in the essential oil obtained, and (iii) the determination of physical and chemical properties of EGEO. The chemical constituents of Eucalyptus globulus essential oil (EGEO) of Blida origin has not previously been investigated. Thus, the present study has been conducted for the determination of chemical constituents and different physico-chemical properties of the EGEO. Chemical composition of the EGEO, grown in Algeria, was analysed by Gas Chromatography-Mass Spectrometry. The chemical components were identified on the basis of Retention Time and comparing with mass spectral database of standard compounds. Relative amounts of detected compounds were calculated on the basis of GC peak areas. Fresh leaves of E. globulus on steam distillation yielded 0.96% (v/w) of essential oil whereas the analysis resulted in the identification of a total of 11 constituents, 1.8 cineole (85.8%), α-pinene (7.2%), and β-myrcene (1.5%) being the main components. Other notable compounds identified in the oil were β-pinene, limonene, α-phellandrene, γ-terpinene, linalool, pinocarveol, terpinen-4-ol, and α-terpineol. The physical properties such as specific gravity, refractive index and optical rotation and the chemical properties such as saponification value, acid number and iodine number of the EGEO were examined. The oil extracted has been analyzed to have 1.4602-1.4623 refractive index value, 0.918-0.919 specific gravity (sp.gr.), +9 - +10 optical rotation that satisfy the standards stipulated by European Pharmacopeia. All the physical and chemical parameters were in the range indicated by the ISO standards. Our findings will help to access the quality of the Eucalyptus oil which is important in the production of high value essential oils that will help to improve the economic condition of the community as well as the nation.

Keywords: chemical composition, essential oil, eucalyptol, gas chromatography

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Authors: Nouf Alharbi, James O'shea

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For decades, renewable energy sources have received considerable global interest due to the increase in fossil fuel consumption. The abundant energy produced by sunlight makes dye-sensitised solar cells (DSSCs) a promising alternative compared to conventional silicon and thin film solar cells due to their transparency and tunable colours, which make them suitable for applications such as windows and glass facades. The transfer of an excited electron onto the surface is an important procedure in the DSSC system, so different groups of dye molecules were studied on the rutile TiO2 (110) surface. Currently, the study of organic dyes has become an interest of researchers due to ruthenium being a rare and expensive metal, and metal-free organic dyes have many features, such as high molar extinction coefficients, low manufacturing costs, and ease of structural modification and synthesis. There are, of course, some groups that have developed organic dyes and exhibited lower light-harvesting efficiency ranging between 4% and 8%. Since most dye molecules are complicated or fragile to be deposited by thermal evaporation or sublimation in the ultra-high vacuum (UHV), all dyes (i.e, D5, SC4, and R6) in this study were deposited in situ using the electrospray deposition technique combined with X-ray photoelectron spectroscopy (XPS) as an alternative method to obtain high-quality monolayers of titanium dioxide. These organic molecules adsorbed onto rutile TiO2 (110) are explored by XPS, which can be used to obtain element-specific information on the chemical structure and study bonding and interaction sites on the surface.

Keywords: dyes, deposition, electrospray, molecules, organic, rutile, sensitised, XPS

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Authors: Stafford Stewart, Hui Yu, Rominder Suri

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This paper publishes the results of the first known study conducted in urban Philadelphia waterways that simultaneously utilized anthropogenic chemical and biological markers to identify suitable indicators of untreated human waste and fecal pollution. A total of 13 outfall samples, 30 surface water samples, and 2 groundwater samples were analyzed for fecal contamination and untreated human waste using a suite of 25 chemical markers and 5 bio-markers. Pearson rank correlation tests were conducted to establish associations between the abundances of bio-markers and the concentrations of chemical markers. Results show that 16S rRNA gene of human-associated Bacteroidales (BacH) was very strongly correlated (0.76 – 0.97, p < 0.05) with labile chemical markers acetaminophen, cotinine, estriol, and urobilin. Likewise, human-specific F- RNA coliphages (F-RNA-II) and labile chemical markers, urobilin, ibuprofen, cotinine and estriol, were significantly correlated (0.77 – 0.95, p < 0.05). Similarly, a strong positive correlation (0.67 – 0.91, p < 0.05) was evident between the abundances of bio-markers BacH and F-RNA-II, and the concentrations of the conservative markers, trimethoprim, meprobamate, diltiazem, triclocarban, metformin, sucralose, gemfibrozil, sulfamethoxazole, and carbamazepine. Human mitochondrial DNA (MitoH) correlated moderately with labile markers nicotine and salicylic acid as well as with conservative markers metformin and triclocarban (0.31 – 0.47, p<0.05). This study showed that by associating chemical and biological markers, a robust technique was developed for fingerprinting source-specific untreated waste and fecal contamination in source waters.

Keywords: anthropogenic markers, bacteroidales, fecal pollution, source waters, wastewater

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Authors: Liang Hu

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The innovation of refractory high-entropy alloy (RHEA) formed from refractory metals W, Ta, Mo, Nb, Hf, V, and Zr was firstly implemented in 2010 to obtain better strength at high temperature than conventional HEAs based on Al, Co, Cr, Cu, Fe and Ni. Due to the refractory characteristic and high chemical activity at elevated temperature, electrostatic levitation technique has been utilized to fulfill the rapid solidification of RHEA. Several RHEAs consisting W, Ta, Mo, Nb, Zr have been selected to perform the undercooling and rapid solidification by ESL. They are substantially undercooled by up to 0.2TL. The evolution of as-solidified microstructure and component redistribution with undercooling have been investigated by SEM, EBSD, and EPMA analysis. According to the EPMA results of composing elements at different undercooling levels, the chemical distribution relevant to undercooling was also analyzed.

Keywords: chemical distribution, high-entropy alloy, rapid solidification, undercooling

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Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

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Authors: Davyd Urbanas, Pranas Baltrenas

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It is well-known that, despite the constant increase of alternative energy sources usage, today combustible fuels are still widely used in power engineering. As a result of fuel combustion, significant amounts of nitrogen oxides (NOx) and carbon monoxide (CO is a product of incomplete combustion) are supplied to the atmosphere. Also, these pollutants are formed in industry (chemical production, refining, and metal production). In this work, the investigation of nitrogen oxides CO-selective catalytic reduction using new grain load-type catalysts was carried out. The catalysts containing the substrate and a thin active coating made of transition metal (Mn, Cu, and Nb) oxides were prepared with the use of electroless chemical deposition method. Chemical composition, chemical state, and morphology of the formed active coating were investigated using ICP-OES, EDX, SEM, and XPS techniques. The obtained results revealed that the prepared catalysts (Cu-Mn-oxide and Cu-Mn-Nb-oxide) have rough and developed surface and can be successfully used for the flue gas catalytic purification. The significant advantage of prepared catalysts is their suitability from technological application point of view, which differs this work from others dedicated to gas purification by SCR.

Keywords: flue gas, nitrogen oxides, selective catalytic reduction, transition metal oxides

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Authors: G. Ravi Kiran, G. Radhakrishnamacharya

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This paper investigates the effects of slip boundary condition and wall properties on the dispersion of a solute matter in peristaltic flow of an incompressible micropolar fluid through a porous medium. Long wavelength approximation, Taylor's limiting condition and dynamic boundary conditions at the flexible walls are used to obtain the average effective dispersion coefficient in the presence of combined homogeneous and heterogeneous chemical reactions. The effects of various pertinent parameters on the effective dispersion coefficient are discussed. It is observed that peristalsis enhances dispersion. It also increases with micropolar parameter, cross viscosity coefficient, Darcy number, slip parameter and wall parameters. Further, dispersion decreases with homogenous chemical reaction rate and heterogeneous chemical reaction rate.

Keywords: chemical reaction, dispersion, peristalsis, slip condition, wall properties

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Authors: Yisau Adelaja Odusote, Olakanmi Felix Akinto

Abstract:

The associative tendency between like atoms in molten Cd-Ga and Cd-In alloy systems has been studied by using the Quasi-Chemical Approximation Model (QCAM). The concentration dependence of the microscopic functions (the concentration-concentration fluctuations in the long-wavelength limits, Scc(0), the chemical short-range order (CSRO) parameter α1 as well as the chemical diffusion) and the mixing properties as the free energy of mixing, GM, enthalpy of mixing and entropy of mixing of the two molten alloys have been determined. Thermodynamic properties of both systems deviate positively from Raoult's law, while the systems are characterized by positive interaction energy. The role of atomic size ratio on the alloying properties was discussed.

Keywords: homo-pairs, interchange energy, enthalpy, entropy, Cd-Ga, Cd-In

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Authors: Bandari Shanker, Alfunsa Prathiba

Abstract:

The influence of viscous dissipation on MHD Casson 3-D fluid flow in two perpendicular directions past a linearly stretching sheet in the presence of a chemical reaction is explored in this work. For exceptional circumstances, self-similar solutions are obtained and compared to the given data. The enhancement in the values Ecert number the temperature boundary layer increases. Further, the current findings are observed to be in great accord with the existing data. In both directions, non - dimensional velocities and stress distribution are achieved. The relevant data are graphed and explained quantitatively in relation to changes in the Casson fluid parameter as well as other fluid flow parameters.

Keywords: viscous dissipation, 3-D Casson flow, chemical reaction, Ecert number

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Authors: M. Cortés, E. Vera, O. Rojas

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The research studies of the kinetics of the corrosion process that attacks concrete and occurs within sewerage systems agree on the amount of variables that interfere in the process. This study aims to check the impact of the pH levels of the corrosive environment and the concrete surface, the concentrations of chemical sulfuric acid, and in turn, measure the resistance of concrete to this attack under controlled laboratory conditions; it also aims to contribute to the development of further research related to the topic, in order to compare the impact of biogenic sulfuric acid and chemical sulfuric acid involvement on concrete structures, especially in scenarios such as sewerage systems.

Keywords: acid sulfuric, concrete, corrosion, biogenic

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Authors: S. B. Bansode, V. G. Wagh, R. S. Kapadnis, S. S. Kale, M. Pathan Habib

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Indium sulfide films have been deposited using chemical bath deposition onto glass and indium tin oxide coated glass substrates. The influences of different deposition parameters viz. substrate and pH have been studied. The films were characterized by different techniques with respect to their crystal structure, surface morphology and compositional property by means of X-ray diffraction, scanning electron microscopy, Energy dispersive spectroscopy and optical absorption. X-ray diffraction studies revealed that amorphous nature of the films. The scanning electron microscopy of as deposited indium sulfide film on ITO coated glass substrate shows random orientation of grains where as those on glass substrates show dumbbell shape. Optical absorption study revealed that band gap varies from 2.29 to 2.79 eV for the deposited film.

Keywords: chemical bath deposition, optical properties, structural property, Indium sulfide

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Authors: Yuan Yan

Abstract:

Interlayer interactions or hybridization in van der Waals (vdW) heterostructures of two-dimensional (2D) materials significantly influence their physical characteristics, including layer-dependent electronic and vibrational structures, magic-angle superconductivity, interlayer antiferromagnetism, and interlayer excitons. These interactions are sensitive to a set of interdependent and externally tunable parameters. To fully exploit the potential of these materials, it is crucial to understand the physical origins of interlayer interaction and hybridization. Traditional theories often attribute these interactions to the sharing of electrons via p orbital lone pairs or π electrons, based on the octet rule, which posits that p electrons are the primary occupants of the outermost atomic shells, except in hydrogen. However, our study challenges this prevailing belief. Through geometry-based analysis, we conducted a high-throughput screening of the Materials Project database and identified 1,623 layered materials. By examining the atomic structure and bonding characteristics of surface atoms, we demonstrate that s-orbital lone pairs can also drive interlayer interactions in two-dimensional materials. Using density functional theory, we further analyzed charge distribution and electronic localization. The crystal field and inert pair effect induce a Stark-like phenomenon, leading to energy level splitting and the formation of directional electron clouds. This allows these electrons to directly participate in the hybridization of interlayer wavefunctions without forming chemical bonds. it findings expand the understanding of interlayer interactions, revealing new mechanisms that govern these properties and providing a theoretical foundation for manipulating interlayer phenomena in 2D materials.

Keywords: interlayer interaction, nanomaterials, 2D materials, van der waals, heterostructures

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Authors: Mahfoud Benzerzour, Mouhamadou Amar, Nor-edine Abriak

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In this study, a sediment was used as a secondary raw material in cement substitution with prior treatment. The treatment adopted is a physical treatment involving grinding and separation to obtain different fractions, using a dry method (1 mm, 250µm, 120µm) and washing method (250µm and 120µm). They were subsequently heat treated at temperatures of 650°C, 750°C and 850°C for 1 hour and 3 hours, in order to enable chemical activation by decarbonation or by pozzolanic activation of the material. Different characterization techniques were performed. The determination of main physical and chemical characteristics was obtained through multiple tests: particle size distribution, specific density, the BET surface area, the initial setting time and hydration heat calorimetry Langavant. The chemical tests include: ATG analysis, X-ray diffractometry (XRD) and X-ray fluorescence (XRF) which were used to quantify the fractions, phases and chemical elements present. Compression tests were performed conforming NF EN 196-1 French standard, over terms of 7 days - 14 days - 28 days and 60 days on all formulated mortars: reference mortar based on 100% CEM I 52.5N binder and cement substituted mortars with 8% and 15% by treated sediment. This clearly evidenced contribution due to the chemical activity which was confirmed by calorimetry monitoring and strength investigation.

Keywords: sediment, characterization, grinding, heat treatment, substitution

Procedia PDF Downloads 203