Search results for: chemical coagulation
3638 Magnetofluidics for Mass Transfer and Mixing Enhancement in a Micro Scale Device
Authors: Majid Hejazian, Nam-Trung Nguyen
Abstract:
Over the past few years, microfluidic devices have generated significant attention from industry and academia due to advantages such as small sample volume, low cost and high efficiency. Microfluidic devices have applications in chemical, biological and industry analysis and can facilitate assay of bio-materials and chemical reactions, separation, and sensing. Micromixers are one of the important microfluidic concepts. Micromixers can work as stand-alone devices or be integrated in a more complex microfluidic system such as a lab on a chip (LOC). Micromixers are categorized as passive and active types. Passive micromixers rely only on the arrangement of the phases to be mixed and contain no moving parts and require no energy. Active micromixers require external fields such as pressure, temperature, electric and acoustic fields. Rapid and efficient mixing is important for many applications such as biological, chemical and biochemical analysis. Achieving fast and homogenous mixing of multiple samples in the microfluidic devices has been studied and discussed in the literature recently. Improvement in mixing rely on effective mass transport in microscale, but are currently limited to molecular diffusion due to the predominant laminar flow in this size scale. Using magnetic field to elevate mass transport is an effective solution for mixing enhancement in microfluidics. The use of a non-uniform magnetic field to improve mass transfer performance in a microfluidic device is demonstrated in this work. The phenomenon of mixing ferrofluid and DI-water streams has been reported before, but mass transfer enhancement for other non-magnetic species through magnetic field have not been studied and evaluated extensively. In the present work, permanent magnets were used in a simple microfluidic device to create a non-uniform magnetic field. Two streams are introduced into the microchannel: one contains fluorescent dye mixed with diluted ferrofluid to induce enhanced mass transport of the dye, and the other one is a non-magnetic DI-water stream. Mass transport enhancement of fluorescent dye is evaluated using fluorescent measurement techniques. The concentration field is measured for different flow rates. Due to effect of magnetic field, a body force is exerted on the paramagnetic stream and expands the ferrofluid stream into non-magnetic DI-water flow. The experimental results demonstrate that without a magnetic field, both magnetic nanoparticles of the ferrofluid and the fluorescent dye solely rely on molecular diffusion to spread. The non-uniform magnetic field, created by the permanent magnets around the microchannel, and diluted ferrofluid can improve mass transport of non-magnetic solutes in a microfluidic device. The susceptibility mismatch between the fluids results in a magnetoconvective secondary flow towards the magnets and subsequently the mass transport of the non-magnetic fluorescent dye. A significant enhancement in mass transport of the fluorescent dye was observed. The platform presented here could be used as a microfluidics-based micromixer for chemical and biological applications.Keywords: ferrofluid, mass transfer, micromixer, microfluidics, magnetic
Procedia PDF Downloads 2253637 Surface and Drinking Water Quality Monitoring of Thomas Reservoir, Kano State, Nigeria
Authors: G. A. Adamu, M. S. Sallau, S. O. Idris, E. B. Agbaji
Abstract:
Drinking water is supplied to Danbatta, Makoda and some parts of Minjibir local government areas of Kano State from the surface water of Thomas Reservoir. The present land use in the catchment area of the reservoir indicates high agricultural activities, fishing, as well as domestic and small scale industrial activities. To study and monitor the quality of surface and drinking water of the area, water samples were collected from the reservoir, treated water at the treatment plant and potable water at the consumer end in three seasons November - February (cold season), March - June (dry season) and July - September (rainy season). The samples were analyzed for physical and chemical parameters, pH, temperature, total dissolved solids (TDS), conductivity, turbidity, total hardness, suspended solids, total solids, colour, dissolved oxygen (DO), biological oxygen demand (BOD), chloride ion (Cl-) nitrite (NO2-), nitrate (NO3-), chemical oxygen demand (COD) and phosphate (PO43-). The higher values obtained in some parameters with respect to the acceptable standard set by World Health Organization (WHO) and Nigerian Industrial Standards (NIS) indicate the pollution of both the surface and drinking water. These pollutants were observed to have a negative impact on water quality in terms of eutrophication, largely due to anthropogenic activities in the watershed.Keywords: surface water, drinking water, water quality, pollution, Thomas reservoir, Kano
Procedia PDF Downloads 2953636 Mimosa Tannin – Starch - Sugar Based Wood Adhesive
Authors: Salise Oktay, Nilgün Kizilcan, Başak Bengü
Abstract:
At present, formaldehyde based adhesives such as urea formaldehyde (UF), melamine formaldehyde (MF), melamine – urea formaldehyde (MUF), etc. are mostly used in wood based panel industry because of their high reactivity, chemical versatility, and economic competitiveness. However, formaldehyde based wood adhesives are produced from non- renewable resources. Hence, there has been a growing interest in the development of environment friendly, economically competitive, bio-based wood adhesives in order to meet wood based panel industry requirements. In this study, as formaldehyde free adhesive, Mimosa tannin, starch, sugar based wood adhesivewas synthesized. Citric acid and tartaric acid were used as hardener for the resin system. Solid content, viscosity, and gel time analyzes of the prepared adhesive were performed in order to evaluate the adhesive processability. FTIR characterization technique was used to elucidate the chemical structures of the cured adhesivesamples. In order to evaluate the performance of the prepared bio-based resin formulation, particleboards were produced in a laboratory scale, and mechanical, physical properties of the boards were investigated. Besides, the formaldehyde contents of the boards were determined by using the perforator method. The obtained results revealed that the developed bio-based wood adhesive formulation can be a good potential candidate to use wood based panel industry with some developments.Keywords: bio-based wood adhesives, mimosa tannin, corn starch, sugar, polycarboxyclic acid
Procedia PDF Downloads 2333635 Phytoplankton of the Atlantic Ocean, off Lagos, Nigeria
Authors: Ikenna Charles Onyema, Tolut Prince Bako
Abstract:
A study was carried out in the Atlantic Ocean off the Lighthouse Beach, Lagos. There were monthly and spatial variations in physical and chemical characteristics of the neritic ocean (August - December, 2014). Mean and standard deviation values for air temperature were 27. 67, ± 2.98 °C, water temperature (28.37 ± 1.88), pH (7.85 ± 0.17), conductivity (44738.75 ± 6262.76 µS/cm), total dissolved solids (29236.71 ± 4273.30 mg/L), salinity (27.11 ± 3.91 ‰), alkalinity (126.99 ± 42.81 mg/L) and chloride (15056. 67 ± 2165.78 mg/L). Higher estimates were recorded in the dry than wet months for these characteristics. On the other hand, reducing values were recorded for acidity (2.34 ± 0.63 mg/L), total hardness (4711.98 ± 691.50 mg/L), phosphate (1.1 ± 0.78 mg/L), sulphate (2601.99 ± 447.04 mg/L) and nitrate (0.12 ± 0.06 mg/L). Values for total suspended solids and biological oxygen demand values were low (<1mg/L). Twenty-one species of phytoplankton were recorded. Diatoms recorded 80.92% and were the dominant group. Hemidiscus cuneiformis, Coscinodiscus centralis, Coscinodiscus lineatus, Coscinodiscus radiatus and Oscillatoria limosa were more frequently occurring species. Biddulphia sinensis and four species of Ceratium, were representatives of the dry season. The dry season also recorded comparatively higher individuals of phytoplankton than the wet season. Spirogyra sp. (green algae) appeared only in the wet season. Species abundance (N) was highest in December at Station 1 (13.15%) (dry season) and lowest in August (wet season) at Station 3 (2.96%). The physico-chemical factors and phytoplankton reflected a tropical unpolluted neritic oceanic environment.Keywords: sea, physico-chemistry, lighthouse beach, microalgae
Procedia PDF Downloads 1873634 Alumina Supported Cu-Mn-Cr Catalysts for CO and VOCs oxidation
Authors: Krasimir Ivanov, Elitsa Kolentsova, Dimitar Dimitrov, Petya Petrova, Tatyana Tabakova
Abstract:
This work studies the effect of chemical composition on the activity and selectivity of γ–alumina supported CuO/ MnO2/Cr2O3 catalysts toward deep oxidation of CO, dimethyl ether (DME) and methanol. The catalysts were prepared by impregnation of the support with an aqueous solution of copper nitrate, manganese nitrate and CrO3 under different conditions. Thermal, XRD and TPR analysis were performed. The catalytic measurements of single compounds oxidation were carried out on continuous flow equipment with a four-channel isothermal stainless steel reactor. Flow-line equipment with an adiabatic reactor for simultaneous oxidation of all compounds under the conditions that mimic closely the industrial ones was used. The reactant and product gases were analyzed by means of on-line gas chromatographs. On the basis of XRD analysis it can be concluded that the active component of the mixed Cu-Mn-Cr/γ–alumina catalysts consists of at least six compounds – CuO, Cr2O3, MnO2, Cu1.5Mn1.5O4, Cu1.5Cr1.5O4 and CuCr2O4, depending on the Cu/Mn/Cr molar ratio. Chemical composition strongly influences catalytic properties, this influence being quite variable with regards to the different processes. The rate of CO oxidation rapidly decrease with increasing of chromium content in the active component while for the DME was observed the reverse trend. It was concluded that the best compromise are the catalysts with Cu/(Mn + Cr) molar ratio 1:5 and Mn/Cr molar ratio from 1:3 to 1:4.Keywords: Cu-Mn-Cr oxide catalysts, volatile organic compounds, deep oxidation, dimethyl ether (DME)
Procedia PDF Downloads 3693633 Production and Evaluation of Physicochemical, Nutritional, Sensorial and Microbiological Properties of Mixed Fruit Juice Blend Prepared from Apple, Orange and Mosambi
Authors: Himalaya Patir, Bitupon Baruah, Sanjay Gayary, Subhajit Ray
Abstract:
In recent age significant importance is given for the development of nutritious and health beneficial foods. Fruit juices collected from different fruits when blended that improves not only the physicochemical and nutritional properties but also enhance the sensorial or organoleptic properties. The study was carried out to determine the physico-chemical, nutritional, microbiological analysis and sensory evaluation of mixed fruit juice blend. Juice of orange (Citrus sinensis), apple (Malus domestica), mosambi (Citrus limetta) were blended in the ratio of sample-I (30% apple:30% orange:40% mosambi), sample-II ( 40% apple :30% orange :30% mosambi), sample-III (30% apple :40% orange :30% mosambi) , sample-IV (50% apple :30% orange :20% mosambi), sample-V (30% apple:20% orange:50% mosambi), sample-VI (20% apple :50% orange :30% mosambi) to evaluate all quality characteristics. Their colour characteristics in terms of hue angle, chroma and colour difference (∆E) were evaluated. The physico-chemical parameters analysis carried out were total soluble solids (TSS), total titratable acidity (TTA), pH, acidity (FA), volatile acidity (VA), pH, and vitamin C. There were significant differences (p˂0.05) in the TSS of the samples. However, sample-V (30% apple: 20% orange: 50% mosambi) provides the highest TSS of 9.02gm and significantly differed from other samples (p˂0.05). Sample-IV (50% apple: 30% orange: 20% mosambi) was shown the highest titratable acidity (.59%) in comparison to other samples. The highest value of pH was found as 5.01 for sample-IV (50% apple: 30% orange: 20% mosambi). Sample-VI (20% apple: 50% orange :30% mosambi) blend has the highest hue angle, chroma and colour changes of 72.14,25.29 and 54.48 and vitamin C, i.e. Ascorbic acid (.33g/l) content compared to other samples. The nutritional compositions study showed that, sample- VI (20% apple: 50% orange: 30% mosambi) has the significantly higher carbohydrate (51.67%), protein (.78%) and ash (1.24%) than other samples, while sample-V (30% apple: 20% orange: 50% mosambi) has higher dietary fibre (12.84%) and fat (2.82%) content. Microbiological analysis of all samples in terms of total plate count (TPC) ranges from 44-60 in 101 dilution and 4-5 in 107 dilutions and was found satisfactory. Moreover, other pathogenic bacterial count was found nil. The general acceptability of the mixed fruit juice blend samples were moderately liked by the panellists, and sensorial quality studies showed that sample-V (30% apple: 20% orange: 50% mosambi) contains highest overall acceptability of 8.37 over other samples and can be considered good for consumption.Keywords: microbiological, nutritional, physico-chemical, sensory properties
Procedia PDF Downloads 1793632 Impact of Microwave Heating Temperatures on the Pharmaceutical Powder Characteristics
Authors: Maha Al-Ali, Selvakannan Periasamy, Rajarathinam Parthasarathy
Abstract:
Drying temperature is an important factor impacting the physicochemical properties of the dried materials, particularly the pharmaceutical powders. Drying of pharmaceuticals by using microwave radiation is very limited, and the available information about the interaction between the electromagnetic radiations and the pharmaceutical material is still scarce. Therefore, microwave drying process is employed in this work to dry the wet (moisturised) granules of the formulated naproxen-sodium drug. This study aims to investigate the influences of the microwave radiation temperatures on the moisture removal, the crystalline structure, the size and morphology of the dried naproxen-sodium particles, and identify any potential changes in the chemical groups of the drug. In this work, newly formulated naproxen-sodium is prepared and moisturized by wet granulation process and hence dried by using microwave radiation at different temperatures. Moisture analyzer, Fourier-transform infrared spectroscopy, powder X-ray diffraction, and scanning electron microscope are used to characterise the non-moisturised powder (reference powder), the moisturised granules, and the dried particles. The results show that microwave drying of naproxen-sodium at high drying temperature is more efficient than that at low temperatures in terms of the moisture removal. Although there is no significant change in the chemical structure of the dried particles, the particle size, crystallinity and morphology are relatively changed with changing of heating temperature.Keywords: heating temperature, microwave drying, naproxen-sodium, particle size
Procedia PDF Downloads 1613631 Comparative Study on Hydrothermal Carbonization as Pre- and Post-treatment of Anaerobic Digestion of Dairy Sludge: Focus on Energy Recovery, Resources Transformation and Hydrochar Utilization
Authors: Mahmood Al Ramahi, G. Keszthelyi-Szabo, S. Beszedes
Abstract:
Hydrothermal carbonization (HTC) is a thermochemical reaction that utilizes saturated water and vapor pressure to convert waste biomass to C-rich products This work evaluated the effect of HTC as a pre- and post-treatment technique to anaerobic digestion (AD) of dairy sludge, as information in this field is still in its infancy, with many research and methodological gaps. HTC effect was evaluated based on energy recovery, nutrients transformation, and sludge biodegradability. The first treatment approach was executed by applying hydrothermal carbonization (HTC) under a range of temperatures, prior to mesophilic anaerobic digestion (AD) of dairy sludge. Results suggested an optimal pretreatment temperature at 210 °C for 30 min. HTC pretreatment increased methane yield and chemical oxygen demand removal. The theoretical model based on Boyle’s equation had a very close match with the experimental results. On the other hand, applying HTC subsequent to AD increased total energy production, as additional energy yield was obtained by the solid fuel (hydrochar) beside the produced biogas. Furthermore, hydrothermal carbonization of AD digestate generated liquid products (HTC digestate) with improved chemical characteristics suggesting their use as liquid fertilizers.Keywords: hydrothermal carbonization, anaerobic digestion, energy balance, sludge biodegradability, biogas
Procedia PDF Downloads 1843630 Effect of Biochar, Farmyard Manure, and Lime on Soil Properties, and on Growth and Nutrient Uptake of Wheat on Acidic Soils in Southern Ethiopia
Authors: Mekdes Lulu
Abstract:
This study assessed the effect of the interactions of biochar (BC), farmyard manure (FYM) and lime on soil chemical properties and on different wheat attributes in Southern Ethiopia. The experimental design was a randomized complete block in three replications. The site significantly (p ≤ 0.05) influenced soil and wheat attributes. Biochar showed a large significant effect (p ≤ 0.05) on soil organic carbon, cation exchange capacity, and exchangeable potassium (K), while lime showed a substantially significant (p ≤ 0.05) effect on exchangeable Calcium (Ca) and acidity. Farmyard manure (10 tonnes ha−1 ) had a significant effect on soil total nitrogen (TN). Biochar and lime showed a large significant effect on soil pH and available phosphorus (P) depending on the site. All amendments showed a significant (p ≤ 0.001) effect on most wheat attributes, but the highest effect was from BC. Biochar produced highly significant (p ≤ 0.001) effects on plant height, total number of tillers and productive tillers, number of seeds per spike, aboveground biomass, grain yield, and P and K content in wheat grain and straw. We accredited the greater effect of BC on wheat attributes to its influence on soil chemical properties. We recommend long-term studies on the impact of BC alone or in combination with FYM on acid soil types.Keywords: grain yield, soil amendments, soil nutrients, soil organic carbon, Triticum aestivum
Procedia PDF Downloads 333629 Green Amphiphilic Nanostructures from CNSL
Authors: Ermelinda Bloise, Giuseppe Mele
Abstract:
In recent years, Cashew Nut Shell Liquid (CNSL) has received great attention from researchers because it is an abundant waste material from the agri-food industry that fits perfectly into the idea of reusing waste from renewable resources for the production of new functional materials. The different components of this waste showed a certain chemical versatility and, above all, various biological activities. Take advantage of their surface-active capacity in particular conditions, various amphiphilic nanostructures have been prepared through sustainable chemical processes using cardanol (CA) and anacardic acid (AA) as two main components of the CNSL. In-batch solvent-free method has been developed to obtain new versatile green nanovesicles capable of effectively incorporating and stabilizing both hydrophobic and hydrophilic bioactive molecules. Furthermore, these nanosystems have shown antioxidant and cytotoxic properties and, in vitroinvestigations, established that they efficiently taken-up some human cells. With the idea of meeting the principles of green chemistry, even more, some improvements of the synthetic procedure have been implemented in terms of milder temperature and pH conditions, producing one-component nanovesicles, in which the AA and CA-derivatives are the sole building block of the green nanosystems. Finally, a new experimental approach has been carried out by a microfluidic route, with the advantage to operate at continuous flows, with a reduced amount of reagents, waste, and at lower temperatures, ensuring the achievement of size-monodisperse amphiphilic nanostructures that do not need further purification steps.Keywords: bioactive nanosystems, bio-based renewables, cashew oil, green nanoformulations
Procedia PDF Downloads 903628 Phytoplankton of the Atlantic Ocean off Lagos
Authors: Ikenna Charles Onyema, Prince Tolut Bako
Abstract:
A study was carried out in the Atlantic Ocean off the Lighthouse Beach, Lagos. There were monthly and spatial variations in physical and chemical characteristics of the neritic ocean (August-December, 2014). Mean and standard deviation values for air temperature were 27. 67, ± 2.98 oC, water temperature (28.37 ± 1.88), pH (7.85 ± 0.17), Conductivity (44738.75 ± 6262.76 µS/cm), Total dissolved solids (29236.71 ± 4273.30 mg/L), Salinity (27.11 ± 3.91 ‰), Alkalinity (126.99 ± 42.81 mg/L) and Chloride (15056. 67 ± 2165.78 mg/L). Higher estimates were recorded in the dry than wet months for these characteristics. On the other hand, reducing values were recorded for Acidity (2.34 ± 0.63 mg/L), Total hardness (4711.98 ± 691.50 mg/L), Phosphate (1.1 ± 0.78 mg/L), Sulphate (2601.99 ± 447.04 mg/L) and Nitrate (0.12 ± 0.06 mg/L). Values for Total suspended solids and Biological oxygen demand values were low ( < 1mg/L). Twenty-one species of phytoplankton were recorded. Diatoms recorded 80.92% and were the dominant group. Hemidiscus cuneiformis, Coscinodiscus centralis, Coscinodiscus lineatus, Coscinodiscus radiatus and Oscillatoria limosa were more frequently occurring species. Biddulphia sinensis and four species of Ceratium, were representatives of the dry season. The dry season also recorded comparatively higher individuals of phytoplankton than the wet season. Spirogyra sp. (green algae) appeared only in the wet season. Species abundance (N) was highest in December at Station 1 (13.15%) (dry season) and lowest in August (wet season) at Station 3 (2.96%). The physico-chemical factors and phytoplankton reflected a tropical unpolluted neritic oceanic environment.Keywords: sea, physico-chemistry, micro-algae, lighthouse beach
Procedia PDF Downloads 2253627 Micro-Arc Oxidation Titanium and Post Treatment by Cold Plasma and Graft Polymerization of Acrylic Acid for Biomedical Application
Authors: Shu-Chuan Liao, Chia-Ti Chang, Ko-Shao Chen
Abstract:
Titanium and its alloy are widely used in many fields such as dentistry or orthopaedics. Due to their high strength low elastic modulus that chemical inertness and bio inert. The micro-arc oxidation used to formation a micro porous ceramic oxide layer film on Titanium surface and also to improve the resistance corrosion. For improving the biocompatibility, micro-arc oxidation surfaces bio-inert need to introduce reactive group. We introduced boundary layer by used plasma enhanced chemical vapor deposition of hexamethyldisilazane (HMDS) and organic active layer by UV light graft reactive monomer acrylic acid (AAc) therefore we can immobilize Chondroitin sulphate on surface easily by crosslinking EDC/NHS. The surface properties and composition of the modified layer were measured by scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD) and water contact angle. Water contact angle of the plasma-treated Ti surface decreases from 60° to 38°, which is an indication of hydrophilicity. The results of electrochemical polarization analysis showed that the sample plasma treated at micro-arc oxidation after plasma treatment has the best corrosion resistance. The result showed that we can immobilize chondroitin sulfate successful by a series of modification and MTT assay indicated the biocompatibility has been improved in this study.Keywords: MAO, plasma, graft polymerization, biomedical application
Procedia PDF Downloads 2593626 Quality Assessment and Classification of Recycled Aggregates from CandDW According to the European Standards
Authors: M. Eckert, D. Mendes, J P. Gonçalves, C. Moço, M. Oliveira
Abstract:
The intensive extraction of natural aggregates leads to both depletion of natural resources and unwanted environmental impacts. On the other hand, uncontrolled disposal of Construction and Demolition Wastes (C&DW) causes the lifetime reduction of landfills. It is known that the European Union produces, each year, about 850 million tons of C&DW. For all the member States of the European Union, one of the milestones to be reached by 2020, according to the Resource Efficiency Roadmap (COM (2011) 571) of the European Commission, is to recycle 70% of the C&DW. In this work, properties of different types of recycled C&DW aggregates and natural aggregates were compared. Assays were performed according to European Standards (EN 13285; EN 13242+A1; EN 12457-4; EN 12620; EN 13139) for the characterization of there: physical, mechanical and chemical properties. Not standardized tests such as water absorption over time, mass stability and post compaction sieve analysis were also carried out. The tested recycled C&DW aggregates were classified according to the requirements of the European Standards regarding there potential use in concrete, mortar, unbound layers of road pavements and embankments. The results of the physical and mechanical properties of recycled C&DW aggregates indicated, in general, lower quality properties when compared to natural aggregates, particularly, for concrete preparation and unbound layers of road pavements. The results of the chemical properties attested that the C&DW aggregates constitute no environmental risk. It was concluded that recycled aggregates produced from C&DW have the potential to be used in many applications.Keywords: recycled aggregate, sustainability, aggregate properties, European Standard Classification
Procedia PDF Downloads 6763625 Estimation of the Exergy-Aggregated Value Generated by a Manufacturing Process Using the Theory of the Exergetic Cost
Authors: German Osma, Gabriel Ordonez
Abstract:
The production of metal-rubber spares for vehicles is a sequential process that consists in the transformation of raw material through cutting activities and chemical and thermal treatments, which demand electricity and fossil fuels. The energy efficiency analysis for these cases is mostly focused on studying of each machine or production step, but is not common to study of the quality of the production process achieves from aggregated value viewpoint, which can be used as a quality measurement for determining of impact on the environment. In this paper, the theory of exergetic cost is used for determining of aggregated exergy to three metal-rubber spares, from an exergy analysis and thermoeconomic analysis. The manufacturing processing of these spares is based into batch production technique, and therefore is proposed the use of this theory for discontinuous flows from of single models of workstations; subsequently, the complete exergy model of each product is built using flowcharts. These models are a representation of exergy flows between components into the machines according to electrical, mechanical and/or thermal expressions; they determine the demanded exergy to produce the effective transformation in raw materials (aggregated exergy value), the exergy losses caused by equipment and irreversibilities. The energy resources of manufacturing process are electricity and natural gas. The workstations considered are lathes, punching presses, cutters, zinc machine, chemical treatment tanks, hydraulic vulcanizing presses and rubber mixer. The thermoeconomic analysis was done by workstation and by spare; first of them describes the operation of the components of each machine and where the exergy losses are; while the second of them estimates the exergy-aggregated value for finished product and wasted feedstock. Results indicate that exergy efficiency of a mechanical workstation is between 10% and 60% while this value in the thermal workstations is less than 5%; also that each effective exergy-aggregated value is one-thirtieth of total exergy required for operation of manufacturing process, which amounts approximately to 2 MJ. These troubles are caused mainly by technical limitations of machines, oversizing of metal feedstock that demands more mechanical transformation work, and low thermal insulation of chemical treatment tanks and hydraulic vulcanizing presses. From established information, in this case, it is possible to appreciate the usefulness of theory of exergetic cost for analyzing of aggregated value in manufacturing processes.Keywords: exergy-aggregated value, exergy efficiency, thermoeconomics, exergy modeling
Procedia PDF Downloads 1713624 Nano-Zinc Oxide: A Powerful and Recyclable Catalyst for Chemospecific Synthesis of Dicoumarols Based on Aryl Glyoxals
Authors: F. Jafari, S. GharehzadehShirazi, S. Khodabakhshi
Abstract:
An efficient, simple, and environmentally benign procedure for the one-pot synthesis of dicoumarols was reported. The reaction entails the condensation of aryl glyoxals and 4-hydroxyxoumarin in the presence of catalytic amount of zinc oxide nanoparticles (ZnO NPs) as recyclable catalyst in aqueous media. High product yields and use of clean conditions are important factors of green chemistry.Part of our continued interest to achieve high atom economic reactions by the use safe catalysts. The reaction mixture was refluxed with catalytic amount (3 mol%) of zinc oxide nanoparticles.Reducing the amount of toxic waste and byproducts arising from chemical reactions is an important issue in the context of green chemistry. In comparison with commonly organic solvents, the aqueous media is cheaper and more environmentally friendly. Avoiding the use of organic solvents is an important way to prevent waste in chemical processes. In the context of green and sustainable chemistry, one ofthe most promising approaches is the use of water as the reaction media. In recent years, there has been increasing recognition that water is an attractive media for manyorganic reactions. Using water continues to attract wide attention among synthetic chemists in the design of new synthetic methods.Keywords: zinc oxide, dicoumarol, aryl glyoxal, green chemistry, catalyst
Procedia PDF Downloads 3543623 Thermo-Hydro-Mechanical-Chemical Coupling in Enhanced Geothermal Systems: Challenges and Opportunities
Authors: Esmael Makarian, Ayub Elyasi, Fatemeh Saberi, Olusegun Stanley Tomomewo
Abstract:
Geothermal reservoirs (GTRs) have garnered global recognition as a sustainable energy source. The Thermo-Hydro-Mechanical-Chemical (THMC) integration coupling proves to be a practical and effective method for optimizing production in GTRs. The study outcomes demonstrate that THMC coupling serves as a versatile and valuable tool, offering in-depth insights into GTRs and enhancing their operational efficiency. This is achieved through temperature analysis and pressure changes and their impacts on mechanical properties, structural integrity, fracture aperture, permeability, and heat extraction efficiency. Moreover, THMC coupling facilitates potential benefits assessment and risks associated with different geothermal technologies, considering the complex thermal, hydraulic, mechanical, and chemical interactions within the reservoirs. However, THMC-coupling utilization in GTRs presents a multitude of challenges. These challenges include accurately modeling and predicting behavior due to the interconnected nature of processes, limited data availability leading to uncertainties, induced seismic events risks to nearby communities, scaling and mineral deposition reducing operational efficiency, and reservoirs' long-term sustainability. In addition, material degradation, environmental impacts, technical challenges in monitoring and control, accurate assessment of resource potential, and regulatory and social acceptance further complicate geothermal projects. Addressing these multifaceted challenges is crucial for successful geothermal energy resources sustainable utilization. This paper aims to illuminate the challenges and opportunities associated with THMC coupling in enhanced geothermal systems. Practical solutions and strategies for mitigating these challenges are discussed, emphasizing the need for interdisciplinary approaches, improved data collection and modeling techniques, and advanced monitoring and control systems. Overcoming these challenges is imperative for unlocking the full potential of geothermal energy making a substantial contribution to the global energy transition and sustainable development.Keywords: geothermal reservoirs, THMC coupling, interdisciplinary approaches, challenges and opportunities, sustainable utilization
Procedia PDF Downloads 693622 Effect of Plasma Treatment on UV Protection Properties of Fabrics
Authors: Sheila Shahidi
Abstract:
UV protection by fabrics has recently become a focus of great interest, particularly in connection with environmental degradation or ozone layer depletion. Fabrics provide simple and convenient protection against UV radiation (UVR), but not all fabrics offer sufficient UV protection. To describe the degree of UVR protection offered by clothing materials, the ultraviolet protection factor (UPF) is commonly used. UV-protective fabric can be generated by application of a chemical finish using normal wet-processing methodologies. However, traditional wet-processing techniques are known to consume large quantities of water and energy and may lead to adverse alterations of the bulk properties of the substrate. Recently, usage of plasmas to generate physicochemical surface modifications of textile substrates has become an intriguing approach to replace or enhance conventional wet-processing techniques. In this research work the effect of plasma treatment on UV protection properties of fabrics was investigated. DC magnetron sputtering was used and the parameters of plasma such as gas type, electrodes, time of exposure, power and, etc. were studied. The morphological and chemical properties of samples were analyzed using Scanning Electron Microscope (SEM) and Furrier Transform Infrared Spectroscopy (FTIR), respectively. The transmittance and UPF values of the original and plasma-treated samples were measured using a Shimadzu UV3101 PC (UV–Vis–NIR scanning spectrophotometer, 190–2, 100 nm range). It was concluded that, plasma which is an echo-friendly, cost effective and dry technique is being used in different branches of the industries, and will conquer textile industry in the near future. Also it is promising method for preparation of UV protection textile.Keywords: fabric, plasma, textile, UV protection
Procedia PDF Downloads 5193621 Elemental and Magnetic Properties of Bed Sediment of Siang River, a Major River of Brahmaputra Basin
Authors: Abhishek Dixit, Sandip S. Sathe, Chandan Mahanta
Abstract:
The Siang river originates in Angsi glacier in southern Tibet (there known as the Yarlung Tsangpo). After traveling through Indus-Tsangpo suture zone and deep gorges near Namcha Barwa peak, it takes a south-ward turn and enters India, where it is known as Siang river and becomes a major tributary of the Brahmaputra in Assam plains. In this study, we have analyzed the bed sediment of the Siang river at two locations (one at extreme upstream near the India-China border and one downstream before Siang Brahmaputra confluence). We have also sampled bed sediment at the remote location of Yammeng river, an eastern tributary of Siang. The magnetic hysteresis properties show the combination of paramagnetic and weak ferromagnetic behavior with a multidomain state. Moreover, curie temperature analysis shows titanomagnetite solid solution series, which is causing the weak ferromagnetic signature. Given that the magnetic mineral was in a multidomain state, the presence of Ti, Fe carrying heave mineral, may be inferred. The Chemical index of alteration shows less weathered sediment. However, the Yammeng river sample being close to source shows fresh grains subjected to physical weathering and least chemically alteration. Enriched Ca and K and depleted Na and Mg with respect to upper continental crust concentration also points toward the less intense chemical weathering along with the dominance of calcite weathering.Keywords: bed sediment, magnetic properties, Siang, weathering
Procedia PDF Downloads 1203620 Investigation of Pollution and the Physical and Chemical Condition of Polour River, East of Tehran, Iran
Authors: Azita Behbahaninia
Abstract:
This research has been carried out to determine the water quality and physico-chemical properties Polour River, one of the most branch of Haraz River. Polour River was studied for a period of one year Samples were taken from different stations along the main branch of River polour. In water samples determined pH, DO, SO4, Cl, PO4, NO3, EC, BOD, COD, Temprature, color and number of Caliform per liter. ArcGIS was used for the zoning of phosphate concentration in the polour River basin. The results indicated that the river is polluted in polour village station, because of discharge domestic wastewater and also river is polluted in Ziar village station, because of agricultural wastewater and water is contaminated in aquaculture station, because of fish ponds wastewater. Statistical analysis shows that between independent traits and coliform regression relationship is significant at the 1% level. Coefficient explanation index indicated independent traits control 80% coliform and 20 % is for unknown parameters. The causality analysis showed Temperature (0.6) has the most positive and direct effect on coliform and sulfate has direct and negative effect on coliform. The results of causality analysis and the results of the regression analysis are matched and other forms direct and indirect effects were negligible and ignorable. Kruskal-Wallis test showed, there is different between sampling stations and studied characters. Between stations for temperature, DO, COD, EC, sulfate and coliform is at 1 % and for phosphate 5 % level of significance.Keywords: coliform, GIS, pollution, phosphate, river
Procedia PDF Downloads 4683619 Mineralogical and Geochemical Constraints on the Origin and Environment of Numidian Siliceous Sedimentary Rocks of the Extreme Northwest Tunisia
Authors: Ben Yahia Nouha, Harris Chris, Sebei Abdelaziz, Boussen Slim, Chaabani Fredj
Abstract:
The present work has set itself the objective of studying non-detritic siliceous rocks of the extreme northwest Tunisia. It aims to examine the origin and their sedimentary depositional environment based on mineralogical and geochemical characteristics. The different sections were located in the area of Babouch and the area of Tabarka. The collected samples were subjected to mineralogical and geochemical characterization using different analytical methods: X-ray diffraction (XRD), geochemical analysis (ICP- AES), isotopic geochemistry (δ18O), to assess their suitability for industrial use. X-ray powder diffraction of the pure siliceous rock indicates quartz as the major mineral, with the total lack of amorphous silica. Trace impurities, such as carbonate and clay minerals, are concealed in the analytical results. The petrographic examination revealed allowed us to deduce that this rock was deriving from tests of siliceous organisms (the radiolarians). The chemical composition shows that SiO2, Al2O3, and Fe2O3 represent the most abundant oxides. The other oxides are present in negligible quantities. Geochemical data support a biogenic and non-hydrothermal origin of babouchite silica. Oxygen isotopic has shown that babouchites were formed in an environment with a high temperature ranging from 56 °C to 73 °C.Keywords: biogenic silica, babouchite formation, XRD, chemical analysis, oxygen isotopic, northwest tunisia
Procedia PDF Downloads 1453618 A Study of Heavy Hydrocarbons Upgrading by Microwave Pyrolysis
Authors: Thanida Sritangthong, Suksun Amornraksa
Abstract:
By-product upgrading is crucial in hydrocarbon industries as it can increase overall profit margin of the business. Microwave-assisted pyrolysis is relatively new technique which induces heat directly to raw materials. This results in a more energy saving and more energy-efficient process. It is also a promising method to enhance and accelerate chemical reactions, thus reducing the pyrolysis reaction time and increasing the quality of value-added products from different kinds of feedstocks. In this study, upgrading opportunity of fuel oil by-product from an olefins plant is investigated by means of microwave pyrolysis. The experiment was conducted in a lab-scale quartz reactor placed inside a 1,100 watts household microwave oven. Operating temperature was varied from 500 to 900C to observe the consequence on the quality of pyrolysis products. Several microwave receptors i.e. activated carbon, silicon carbide (SiC) and copper oxide (CuO) were used as a material to enhance the heating and reaction in the reactor. The effect of residence time was determined by adjusting flow rate of N2 carrier gas. The chemical composition and product yield were analyzed by using gas chromatography (GC) and gas chromatography/mass spectrometry (GC/MS). The results showed that hydrogen, methane, ethylene, and ethane were obtained as the main gaseous products from all operating temperatures while the main liquid products were alkane, cycloalkane and polycyclic aromatic groups. The results indicated that microwave pyrolysis has a potential to upgrade low value hydrocarbons to high value products.Keywords: fuel oil, heavy hydrocarbons, microwave pyrolysis, pyrolysis
Procedia PDF Downloads 3193617 Leachate Discharges: Review Treatment Techniques
Authors: Abdelkader Anouzla, Soukaina Bouaouda, Roukaya Bouyakhsass, Salah Souabi, Abdeslam Taleb
Abstract:
During storage and under the combined action of rainwater and natural fermentation, these wastes produce over 800.000 m3 of landfill leachates. Due to population growth and changing global economic activities, the amount of waste constantly generated increases, making more significant volumes of leachate. Leachate, when leaching into the soil, can negatively impact soil, surface water, groundwater, and the overall environment and human life. The leachate must first be treated because of its high pollutant load before being released into the environment. This article reviews the different leachate treatments in September 2022 techniques. Different techniques can be used for this purpose, such as biological, physical-chemical, and membrane methods. Young leachate is biodegradable; in contrast, these biological processes lose their effectiveness with leachate aging. They are characterized by high ammonia nitrogen concentrations that inhibit their activity. Most physical-chemical treatments serve as pre-treatment or post-treatment to complement conventional treatment processes or remove specific contaminants. After the introduction, the different types of pollutants present in leachates and their impacts have been made, followed by a discussion highlighting the advantages and disadvantages of the various treatments, whether biological, physicochemical, or membrane. From this work, due to their simplicity and reasonable cost compared to other treatment procedures, biological treatments offer the most suitable alternative to limit the effects produced by the pollutants in landfill leachates.Keywords: landfill leachate, landfill pollution, impact, wastewater
Procedia PDF Downloads 903616 The Potential of Tempo-Oxidized Cellulose Nanofibers to Replace Ethylene-Propylene-Diene Monomer Rubber
Authors: S. Dikmen Kucuk, A. Tozluoglu, Y. Guner
Abstract:
In recent years, petroleum-based polymers began to be limited due to effects on human and environmental point of view in many countries. Thus, organic-based biodegradable materials have attracted much interest in the composite industry because of environmental concerns. As a result of this, it has been asked that inorganic and petroleum-based materials should be reduced and altered with biodegradable materials. In this point, in this study, it is aimed to investigate the potential of use of TEMPO (2,2,6,6- tetramethylpiperidine 1-oxyl)-mediated oxidation nano-fibrillated cellulose instead of EPDM (ethylene-propylene-diene monomer) rubber, which is a petroleum-based material. Thus, the exchange of petroleum-based EPDM rubber with organic based cellulose nanofibers, which are environmentally friendly (green) and biodegradable, will be realized. The effect of tempo-oxidized cellulose nanofibers (TCNF) instead of EPDM rubber was analyzed by rheological, mechanical, chemical, thermal and aging analyses. The aged surfaces were visually scrutinized and surface morphological changes were examined via scanning electron microscopy (SEM). The results obtained showed that TEMPO oxidation nano-fibrillated cellulose can be used at an amount of 1.0 and 2.2 phr resulting the values stay within tolerance according to customer standard and without any chemical degradation, crack, colour change or staining.Keywords: EPDM, cellulose, green materials, nanofibrillated cellulose, TCNF, tempo-oxidized nanofiber
Procedia PDF Downloads 1093615 Microstructural and Optical Characterization of Heterostructures of ZnS/CdS and CdS/ZnS Synthesized by Chemical Bath Deposition Method
Authors: Temesgen Geremew
Abstract:
ZnS/glass and CdS/glass single layers and ZnS/CdS and CdS/ZnS heterojunction thin films were deposited by the chemical bath deposition method using zinc acetate and cadmium acetate as the metal ion sources and thioacetamide as a nonmetallic ion source in acidic medium. Na2EDTA was used as a complexing agent to control the free cation concentration. +e single layer and heterojunction thin films were characterized with X-ray diffraction (XRD), a scanning electron microscope (SEM), energy dispersive X-ray (EDX), and a UV-VIS spectrometer. +e XRD patterns of the CdS/glass thin film deposited on the soda lime glass substrate crystalized in the cubic structure with a single peak along the (111) plane. +e ZnS/CdS heterojunction and ZnS/glass single layer thin films were crystalized in the hexagonal ZnS structure. +e CdS/ZnS heterojunction thin film is nearly amorphous.The optical analysis results confirmed single band gap values of 2.75 eV and 2.5 eV for ZnS/CdS and CdS/ZnS heterojunction thin films, respectively. +e CdS/glass and CdS/ZnS thin films have more imaginary dielectric components than the real part. The optical conductivity of the single layer and heterojunction films is in the order of 1015 1/s. +e optical study also confirmed refractive index values between 2 and 2.7 for ZnS/glass, ZnS/CdS, and CdS/ZnS thin films for incident photon energies between 1.2 eV and 3.8 eV. +e surface morphology studies revealed compacted spherical grains covering the substrate surfaces with few cracks on ZnS/glass, ZnS/CdS, and CdS/glass and voids on CdS/ZnS thin films. +e EDX result confirmed nearly 1 :1 metallic to nonmetallic ion ratio in the single-layered thin films and the dominance of Zn ion over Cd ion in both ZnS/CdS and CdS/ZnS heterojunction thin films.Keywords: SERS, sensor, Hg2+, water detection, polythiophene
Procedia PDF Downloads 653614 Development of a New Characterization Method to Analyse Cypermethrin Penetration in Wood Material by Immunolabelling
Authors: Sandra Tapin-Lingua, Katia Ruel, Jean-Paul Joseleau, Daouia Messaoudi, Olivier Fahy, Michel Petit-Conil
Abstract:
The preservative efficacy of organic biocides is strongly related to their capacity of penetration and retention within wood tissues. The specific detection of the pyrethroid insecticide is currently obtained after extraction followed by chemical analysis by chromatography techniques. However visualizing the insecticide molecule within the wood structure requires specific probes together with microscopy techniques. Therefore, the aim of the present work was to apply a new methodology based on antibody-antigen recognition and electronic microscopy to visualize directly pyrethroids in the wood material. A polyclonal antibody directed against cypermethrin was developed and implement it on Pinus sylvestris wood samples coated with technical cypermethrin. The antibody was tested on impregnated wood and the specific recognition of the insecticide was visualized in transmission electron microscopy (TEM). The immunogold-TEM assay evidenced the capacity of the synthetic biocide to penetrate in the wood. The depth of penetration was measured on sections taken at increasing distances from the coated surface of the wood. Such results correlated with chemical analyzes carried out by GC-ECD after extraction. In addition, the immuno-TEM investigation allowed visualizing, for the first time at the ultrastructure scale of resolution, that cypermethrin was able to diffuse within the secondary wood cell walls.Keywords: cypermethrin, insecticide, wood penetration, wood retention, immuno-transmission electron microscopy, polyclonal antibody
Procedia PDF Downloads 4133613 Physical and Chemical Properties during Home Composting of Municipal Organic Solid Waste in Jordan and Production of Organic Fertilizer
Authors: Munir Rusan
Abstract:
Municipal waste management (MWM) represents a cornerstone in the effort to preserve the environment, which guarantees a healthy living environment for communities. MWM is directly affected by population growth and population density, urbanization, and tourism. In Jordan, MWM is currently managed by transferring and dumping waste into landfills. Landfills are mostly saturated and cannot receive any more waste. Besides, the organic waste, which accounts for 50% of municipal waste, will be naturally fermented in the landfills creating an unpleasant odor and emits greenhouse gases as well as generate organic leachates that are harmful to the environment. Organic waste can be aerobically composted and generate organic fertilizer called compost. Compost is very beneficial to soil and plant growth and, in general, to the ecosystem. Home composting is very common in most developed countries, but unfortunately, in developing countries such as Jordan, such an approach is not practiced and is not even socially well acceptable. The objective of this study was to evaluate the physical and chemical properties of home composting materials and to produce compost for further use as a soil amendment. The effect of compost soil application on the soil-plant system was evaluated. The soil application of the compost resulted in enhancing soil organic matter and soil N, P, and K content. The plant growth was also improved quantitatively and qualitatively. It was concluded that composting of municipal organic solid waste and soil application of the compost has a significant positive impact on the environment and soil-plant productivity.Keywords: composting, organic solid waste, soil, plant
Procedia PDF Downloads 823612 Characteristic Study of Polymer Sand as a Potential Substitute for Natural River Sand in Construction Industry
Authors: Abhishek Khupsare, Ajay Parmar, Ajay Agarwal, Swapnil Wanjari
Abstract:
The extreme demand for aggregate leads to the exploitation of river-bed for fine aggregates, affecting the environment adversely. Therefore, a suitable alternative to natural river sand is essentially required. This study focuses on preventing environmental impact by developing polymer sand to replace natural river sand (NRS). Development of polymer sand by mixing high volume fly ash, bottom ash, cement, natural river sand, and locally purchased high solid content polycarboxylate ether-based superplasticizer (HS-PCE). All the physical and chemical properties of polymer sand (P-Sand) were observed and satisfied the requirement of the Indian Standard code. P-Sand yields good specific gravity of 2.31 and is classified as zone-I sand with a satisfactory friction angle (37˚) compared to natural river sand (NRS) and Geopolymer fly ash sand (GFS). Though the water absorption (6.83%) and pH (12.18) are slightly more than those of GFS and NRS, the alkali silica reaction and soundness are well within the permissible limit as per Indian Standards. The chemical analysis by X-Ray fluorescence showed the presence of high amounts of SiO2 and Al2O3 with magnitudes of 58.879% 325 and 26.77%, respectively. Finally, the compressive strength of M-25 grade concrete using P-sand and Geopolymer sand (GFS) was observed to be 87.51% and 83.82% with respect to natural river sand (NRS) after 28 days, respectively. The results of this study indicate that P-sand can be a good alternative to NRS for construction work as it not only reduces the environmental effect due to sand mining but also focuses on utilising fly ash and bottom ash.Keywords: polymer sand, fly ash, bottom ash, HSPCE plasticizer, river sand mining
Procedia PDF Downloads 773611 Thermophilic Anaerobic Granular Membrane Distillation Bioreactor for Wastewater Reuse
Authors: Duong Cong Chinh, Shiao-Shing Chen, Le Quang Huy
Abstract:
Membrane distillation (MD) is actually claimed to be a cost-effective separation process when waste heat, alternative energy sources, or wastewater are used. To the best of our knowledge, this is the first study that a thermophilic anaerobic granular bioreactor is integrated with membrane distillation (ThAnMDB) was investigated. In this study, the laboratory scale anaerobic bioreactor (1.2 litter) was set-up. The bioreactor was maintained at temperature 55 ± 2°C, hydraulic retention time = 0.5 days, organic loading rates of 7 and 10 kg chemical oxygen demand (COD) m³/day. Side-stream direct contact membrane distillation with the polytetrafluoroethylene membrane area was 150 cm². The temperature of the distillate was kept at 25°C. Results show that distillate flux was 19.6 LMH (Liters per square meter per hour) on the first day and gradually decreased to 6.9 LMH after 10 days, and the membrane was not wet. Notably, by directly using the heat from the thermophilic anaerobic for MD separation process, all distilled water from wastewater was reuse as fresh water (electrical conductivity < 120 µs/cm). The ThAnMDB system showed its high pollutant removal performance: chemical oxygen demand (COD) from 99.6 to 99.9%, NH₄⁺ from 60 to 95%, and PO₄³⁻ complete removal. In addition, methane yield was from 0.28 to 0.34 lit CH₄/gram COD removal (80 – 97% of the theoretical) demonstrated that the ThAnMDB system was quite stable. The achievement of the ThAnMDB is not only in removing pollutants and reusing wastewater but also in absolutely unnecessarily adding alkaline to the anaerobic bioreactor system.Keywords: high rate anaerobic digestion, membrane distillation, thermophilic anaerobic, wastewater reuse
Procedia PDF Downloads 1273610 Carbon Fiber Manufacturing Conditions to Improve Interfacial Adhesion
Authors: Filip Stojcevski, Tim Hilditch, Luke Henderson
Abstract:
Although carbon fibre composites are becoming ever more prominent in the engineering industry, interfacial failure still remains one of the most common limitations to material performance. Carbon fiber surface treatments have played a major role in advancing composite properties however research into the influence of manufacturing variables on a fiber manufacturing line is lacking. This project investigates the impact of altering carbon fiber manufacturing conditions on a production line (specifically electrochemical oxidization and sizing variables) to assess fiber-matrix adhesion. Pristine virgin fibers were manufactured and interfacial adhesion systematically assessed from a microscale (single fiber) to a mesoscale (12k tow), and ultimately a macroscale (laminate). Correlations between interfacial shear strength (IFSS) at each level is explored as a function of known interfacial bonding mechanisms; namely mechanical interlocking, chemical adhesion and fiber wetting. Impact of these bonding mechanisms is assessed through extensive mechanical, topological and chemical characterisation. They are correlated to performance as a function of IFSS. Ultimately this study provides a bottoms up approach to improving composite laminates. By understanding the scaling effects from a singular fiber to a composite laminate and linking this knowledge to specific bonding mechanisms, material scientists can make an informed decision on the manufacturing conditions most beneficial for interfacial adhesion.Keywords: carbon fibers, interfacial adhesion, surface treatment, sizing
Procedia PDF Downloads 2653609 DFT Theoretical Investigation for Evaluating Global Scalar Properties and Validating with Quantum Chemical Based COSMO-RS Theory for Dissolution of Bituminous and Anthracite Coal in Ionic Liquid
Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty
Abstract:
Global scalar properties are calculated based on higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy to study the interaction between ionic liquids with Bituminous and Anthracite coal using density function theory (DFT) method. B3LYP/6-31G* calculation predicts HOMO-LUMO energy gap, electronegativity, global hardness, global softness, chemical potential and global softness for individual compounds with their clusters. HOMO-LUMO interaction, electron delocalization, electron donating and accepting is the main source of attraction between individual compounds with their complexes. Cation used in this study: 1-butyl-1-methylpyrrolidinium [BMPYR], 1-methyl -3-propylimmidazolium [MPIM], Tributylmethylammonium [TMA] and Tributylmethylphosphonium [MTBP] with the combination of anion: bis(trifluromethylsulfonyl)imide [Tf2N], methyl carbonate [CH3CO3], dicyanamide [N(CN)2] and methylsulfate [MESO4]. Basically three-tier approach comprising HOMO/LUMO energy, Scalar quantity and infinite dilution activity coefficient (IDAC) by sigma profile generation with COSMO-RS (Conductor like screening model for real solvent) model was chosen for simultaneous interaction. [BMPYR]CH3CO3] (1-butyl-1-methylpyrrolidinium methyl carbonate) and [MPIM][CH3CO3] (1-methyl -3-propylimmidazolium methyl carbonate ) are the best effective ILs on the basis of HOMO-LUMO band gap for Anthracite and Bituminous coal respectively and the corresponding band gap is 0.10137 hartree for Anthracite coal and 0.12485 hartree for Bituminous coal. Further ionic liquids are screened quantitatively with all the scalar parameters and got the same result based on CH-π interaction which is found for HOMO-LUMO gap. To check our findings IDAC were predicted using quantum chemical based COSMO-RS methodology which gave the same trend as observed our scalar quantity calculation. Thereafter a qualitative measurement is doing by sigma profile analysis which gives complementary behavior between IL and coal that means highly miscible with each other.Keywords: coal-ionic liquids cluster, COSMO-RS, DFT method, HOMO-LUMO interaction
Procedia PDF Downloads 304