Search results for: carbonate chemistry

Authors: Martin Juckel

Abstract:

Probably no other field of inorganic chemistry has undergone such a rapid development in the past two decades than the low oxidation state chemistry of main group elements. This rapid development has only been possible by the development of new bulky ligands. In case of our research group, super-bulky monodentate amido ligands and β-diketiminate ligands have been used to a great success. We first synthesized the unprecedented magnesium(I) dimer [ᴹᵉˢNacnacMg]₂ (ᴹᵉˢNacnac = [(ᴹᵉˢNCMe)₂CH]-; Mes = mesityl, which has since been used both as reducing agent and also for the synthesis of new metal-magnesium bonds. In case of the zinc bromide precursor [L*ZnBr] (L*=(N(Ar*)(SiPri₃); (Ar* = C₆H₂{C(H)Ph₂}₂Me-2,6,4, the reduction with [ᴹᵉˢNacnacMg]₂ led to such a metal-magnesium bond. This [L*ZnMg(ᴹᵉˢNacnac)] compound can be seen as an ‘inorganic Grignard reagent’, which can be used to transfer the metal fragment onto other functional groups or other metal centers; just like the conventional Grignard reagent. By simple addition of (TBoN)GeCl (TBoN = N(SiMe₃){B(DipNCH)₂) to the aforesaid compound, we were able to transfer the amido-zinc fragment to the Ge center of the germylene starting material and to synthesize the first example of a germanium(II)-zinc bond: [:Ge(TBoN)(ZnL*)]. While these reactions typically led to complex product mixture, [:Ge(TBoN)(ZnL*)] could be isolated as dark blue crystals in a good yield. This new compound shows interesting reactivity towards small molecules, especially dihydrogen gas. This is of special interest as dihydrogen is one of the more difficult small molecules to activate, due to its strong (BDE = 108 kcal/mol) and non-polar bond. In this context, the interaction between H₂ σ-bond with the tetrelylene p-Orbital (LUMO), with concomitant donation of the tetrelylene lone pair (HOMO) into the H₂ σ* orbital are responsible for the activation of dihydrogen gas. Accordingly, the narrower the HOMO-LUMO gap of tertelylene, the more reactivity towards H₂ it typically is. The aim of a narrow HOMO-LUMO gap was reached by transferring electropositive substituents respectively metal substituents with relatively low Pauling electronegativity (zinc: 1.65) onto the Ge center (here: the zinc-amido fragment). In consideration of the unprecedented reactivity of [:Ge(TBoN)(ZnL*)], a computational examination of its frontier orbital energies was undertaken. The energy separation between the HOMO, which has significant Ge lone pair character, and the LUMO, which has predominantly Ge p-orbital character, is narrow (40.8 kcal/mol; cf.∆S-T= 24.8 kcal/mol), and comparable to the HOMO-LUMO gaps calculated for other literature known complexes). The calculated very narrow HOMO-LUMO gap for the [:Ge(TBoN)(ZnL*)] complex is consistent with its high reactivity, and is remarkable considering that it incorporates a π-basic amide ligand, which are known to raise the LUMO of germylenes considerably.

Keywords: activation of dihydrogen gas, narrow HOMO-LUMO gap, first germanium(II)-zinc bond, inorganic Grignard reagent

Procedia PDF Downloads 179

Authors: Haleh Rezaei Zanjirabadi, Fatemeh Saberi, Bahman Rahimzadeh, Fariborz Masoudi, Mohammad Rahgosha

Abstract:

In this study, apatite minerals from the iron-phosphate deposit of Yazd have been investigated within the microcontinent zone of Iran in the Zagros structural zone. The geological units in the Esfordi area belong to the pre-Cambrian to lower-Cambrian age, consisting of a succession of carbonate rocks (dolomite), shale, tuff, sandstone, and volcanic rocks. In addition to the mentioned sedimentary and volcanic rocks, the granitoid mass of Bahabad, which is the largest intrusive mass in the region, has intruded into the eastern part of this series and has caused its metamorphism and alteration. After collecting the available data, various samples of Esfordi’s apatite were prepared, and their mineralogy and crystallography were investigated using laboratory methods such as petrographic microscopy, Raman spectroscopy, EDS, and SEM. In non-destructive Raman spectroscopy, the molecular structure of apatite minerals was revealed in four distinct spectral ranges. Initially, the spectra of phosphate and aluminum bonds with O2HO, OH, were observed, followed by the identification of Cl, OH, Al, Na, Ca and hydroxyl units depending on the type of apatite mineral family. In SEM analysis, based on various shapes and different phases of apatites, their constituent major elements were identified through EDS, indicating that the samples from the Esfordi mining area exhibit a dense and coherent texture with smooth surfaces. Based on the elemental analysis results by EDS, the apatites in the Esfordi area are classified into the calcic apatite group.

Keywords: petrology, apatite, Esfordi, EDS, SEM, Raman spectroscopy

Procedia PDF Downloads 58

Authors: B. Roopa Sri, Y Lakshmi Naidu

Abstract:

Chemical Graph Theory (CGT) is the branch of mathematical chemistry in which molecules are modeled to study their physicochemical properties using molecular descriptors. Amongst these descriptors, topological indices play a vital role in predicting the properties by defining the graph topology of the molecule. Recently, the bond-additive topological index known as the Mostar index has been proposed. In this paper, we compute the Mostar-type indices of octane isomers and use the data obtained to perform QSPR analysis. Furthermore, we show the correlation between the Mostar type indices and the properties.

Keywords: chemical graph theory, mostar type indices, octane isomers, qspr analysis, topological index

Procedia PDF Downloads 125

Authors: Behzad Hajalilou, Nasim Hajalilou, Saeid Ansari

Abstract:

The study area is located in East Azerbaijan province, north of Ahar city, and 1/100000 geological map of Varzgan. This region is located in the middle of Iran zone. Ali Javad Porphyry copper-gold ore deposit has been created in a magmatic complex containing intrusive masses, combining Granodiorite and quartz Monzonite that penetrates into the Eocene volcanic aggregate. The most important mineralization includes primary oxides minerals (magnetite), sulfide (pyrite, chalcopyrite, Molybdenite, Bornite, Chalcocite, Covollite), secondary oxide or hydroxide minerals (hematite, goethite, limonite), and carbonate (malachite and Azurite). The mineralization forms into the vein-veinlets and scattered system. The alterations observed in the region include intermediate Argillic, advanced Argillic, Phyllic, silica, Propylitic, chlorite and Potassic. The 3D model of mineralization of the Alijavad is provided by Data DATAMINE software and based on the study of 700 polished sections of 32 drilled boreholes in the region. This model is completely compatible with the model provided by Lowell and Gilbert for the mineralization of porphyry copper deposits of quartz Monzonite type. The estimated cumulative residual value of copper for Ali Javad deposit is 81.5 million tons with 0.75 percent of copper, and for gold is 8.37 million tons with 1.8 ppm.

Keywords: porphyry copper, mineralization, Ali Javad, modeling, reserve estimation

Procedia PDF Downloads 214

Authors: Mohammad Salem Abdullah Al-Hwaiti

Abstract:

The stratiform copper mineralization of the Burj-Dolomite shale (BDS) formations of deposits shows that the copper mineralization within the BDS occurs as hydrated copper chlorides and carbonates (mainly paratacamite and malachite, respectively), while copper silicates (mainly chrysocolla and planchette) are the major ore minerals in the BDS. Thus, on the basis of the petrographic and field occurrence, three main stages operated during the development of the copper ore in the sandy and shaly lithofacies. During the first stage, amorphous chrysocolla replaced clays, feldspars, and quartz. This stage was followed by the transition from an amorphous phase to a better-crystallized phase, i.e., the formation of planchette and veins from chrysocolla. The third stage was the formation of chrysocolla along fracture planes. Other secondary minerals are pseudomalachite, dioptase, neoticite together with authigenic fluorapatite. Paratacamite and malachite, which are common in the dolomitic lithofacies, are relatively rare in the sandy and silty lithofacies. The Rare Earth Elements (REEs) patterns for the BDS showed three stages in the evolution of the Precambrian–Cambrian copper mineralization system, involving the following: (A) Epigenetic mobilization of Cu-bearing solution with formation Cu-carbonate in dolomite and limestone mineralization and Cu-silicate mineralization in sandstone; (B) Transgression of Cambrian Sea and SSC deposition of Cu-sulphides during dolomite diagenesis in the BDS Formation; continued diagenesis and oxidation leads to the formation of Cu(II) minerals; (C) Erosion and supergene enrichment of Cu in basement rocks. Detrital copper-bearing sediments accumulate in the lower Cambrian clastic sequence.

Keywords: dolomite shale, copper mineralization, REE, Jordan

Procedia PDF Downloads 80

Authors: Sanju Vaidya, Aihua Li

Abstract:

Vulnerability measures and topological indices are crucial in solving various problems such as the stability of the communication networks and development of mathematical models for chemical compounds. In 1947, Harry Wiener introduced a topological index related to molecular branching. Now there are more than 100 topological indices for graphs. For example, Hosoya polynomials (also called Wiener polynomials) were introduced to derive formulas for certain vulnerability measures and topological indices for various graphs. In this paper, we will find a relation between the Hosoya polynomials of any graph and its Mycielskian graph. Additionally, using this we will compute vulnerability measures, closeness and betweenness centrality, and extended Wiener indices. It is fascinating to see how Hosoya polynomials are useful in the two diverse fields, cybersecurity and chemistry.

Keywords: hosoya polynomial, mycielskian graph, graph vulnerability measure, topological index

Procedia PDF Downloads 65

Authors: Waddah S. Abdullah, Saleh M. Al-Sarem

Abstract:

Electrokinetic remediation of contaminated soils has undoubtedly proven to be one of the most efficient techniques used to clean up soils contaminated with polar contaminants (such as heavy metals) and nonpolar organic contaminants. It can efficiently be used to clean up low permeability mud, wastewater, electroplating wastes, sludge, and marine dredging. EK processes have proved to be superior to other conventional methods, such as the pump and treat, and soil washing, since these methods are ineffective in such cases. This paper describes the use of electrokinetic remediation to clean up soils contaminated with nickel. Open cells, as well as advanced cylindrical cells, were used to perform electrokinetic experiments. Azraq green clay (low permeability soil, taken from the east part of Jordan) was used for the experiments. The clayey soil was spiked with 500 ppm of nickel. The EK experiments were conducted under direct current of 80 mA and 50 mA. Chelating agents (NaEDTA), disodium ethylene diamine-tetra-ascetic acid was used to enhance the electroremediation processes. The effect of carbonates presence in soils was, also, investigated by use of sodium carbonate. pH changes in the anode and the cathode compartments were controlled by using buffer solutions. The results showed that the average removal efficiency was 64%, for the Nickel spiked saturated clayey soil.Experiment results have shown that carbonates retarded the remediation process of nickel contaminated soils. Na-EDTA effectively enhanced the decontamination process, with removal efficiency increased from 64% without using the NaEDTA to over 90% after using Na-EDTA.

Keywords: buffer solution, contaminated soils, EDTA enhancement, electrokinetic processes, Nickel contaminated soil, soil remediation

Procedia PDF Downloads 242

Authors: Abeer Tariq, Mohammed S. Aljawad, Khaldoun S. Alfarisi

Abstract:

This paper aimed to estimate the petrophysical properties (porosity, permeability, and fluid saturation) of the Ajeel well (Aj-1) Shale reservoir. Petrophysical properties of the Naokelekan Formation at Ajeel field are determined from the interpretation of open hole log data of one well which penetrated the source rock reservoir. However, depending on these properties, it is possible to divide the Formation which has a thickness of approximately 28-34 m, into three lithological units: A is the upper unit (thickness about 9 to 13 m) consisting of dolomitized limestones; B is a middle unit (thickness about 13 to 20 m) which is composed of dolomitic limestone, and C is a lower unit (>22 m thick) which consists of shale-rich and dolomitic limestones. The results showed that the average formation water resistivity for the formation (Rw = 0.024), the average resistivity of the mud filtration (Rmf = 0.46), and the Archie parameters were determined by the picket plot method, where (m) value equal to 1.86, (n) value equal to 2 and (a) value equal to 1. Also, this reservoir proved to be economical for future developments to increase the production rate of the field by dealing with challenging reservoirs. In addition, Porosity values and water saturation Sw were calculated along with the depth of the composition using Interactive Petrophysics (IP) V4.5 software. The interpretation of the computer process (CPI) showed that the better porous zone holds the highest amount of hydrocarbons in the second and third zone. From the flow zone indicator FZI method, there are two rock types in the studied reservoir.

Keywords: petrophysical properties, porosity, permeability, ajeel field, Naokelekan formation, Jurassic sequences, carbonate reservoir, source rock

Procedia PDF Downloads 90

Authors: Boualla Nabila

Abstract:

The increasing demand on water, either for the drinkable water supply, or for the agricultural and industrial custom, requires a very thorough hydrochemical study to protect better and manage this resource. Oran is relatively a city with the worst quality of the water. Recently, the growing populations may put stress on natural waters by impairing the quality of the water. Campaign of water sampling of 55 points capturing different levels of the aquifer system was done for chemical analyzes of nutriments elements. The results allowed us to approach the problem of contamination based on the largely uniform nationwide approach LAWA (LänderarbeitsgruppeWasser), based on the EU CIS guidance, has been applied for the identification of pressures and impacts, allowing for easy comparison. Groundwater samples were analyzed, also, for physico-chemical parameters such as pH, sodium, potassium, calcium, magnesium, chloride, sulphate, carbonate and bicarbonate. The analytical results obtained in this hydrochemistry study were interpreted using Durov diagram. Based on these representations, the anomaly of high groundwater salinity observed in Oran Sebkha basin was explained by the high chloride concentration and to the presence of inverse cation exchange reaction. Durov diagram plot revealed that the groundwater has been evolved from Ca-HCO3 recharge water through mixing with the pre-existing groundwater to give mixed water of Mg-SO4 and Mg-Cl types that eventually reached a final stage of evolution represented by a Na-Cl water type.

Keywords: contamination, water quality, nutrients elements, approach LAWA, durov diagram

Procedia PDF Downloads 271

Authors: Sebai Amal, Massuel Sylvain

Abstract:

Groundwater is the key element of the development of most of the semi-arid areas where water resources are increasingly scarce due to an irregularity of precipitation, on the one hand, and an increasing demand on the other hand. This is the case of the watershed of the Central Tunisia Merguellil, object of the present study, which focuses on an implementation of an underground flows hydrodynamic model to understand the recharge processes of the Kairouan’s plain groundwater by aquifers boundary through the hydraulic threshold of El Haouareb. The construction of a conceptual geological 3D model by the Hydro GeoBuilder software has led to a definition of the aquifers geometry in the studied area thanks to the data acquired by the analysis of geologic sections of drilling and piezometers crossed shells partially or in full. Overall analyses of the piezometric Chronicles of different piezometers located at the level of the dam indicate that the influence of the dam is felt especially in the aquifer carbonate which confirms that the dynamics of this aquifer are highly correlated to the dam’s dynamic. Groundwater maps, high and low-water dam, show a flow that moves towards the threshold of El Haouareb to the discharge of the waters of Ain El Beidha discharge towards the plain of Kairouan. Software FEFLOW 5.2 steady hydrodynamic modeling to simulate the hydraulic threshold at the level of the dam El Haouareb in a satisfactory manner. However, the sensitivity study to the different parameters shows equivalence problems and a fix to calibrate the limestones’ permeability. This work could be improved by refining the timing steady and amending the representation of limestones in the model.

Keywords: Hydrodynamic modeling, lithological modeling, hydraulic, semi-arid, merguellil, central Tunisia

Procedia PDF Downloads 760

Authors: Mohamed Ibrahim, Suzan Kholeif

Abstract:

The Cenomanian-Turonian boundary was a ‘greenhouse’ period. The atmosphere at that time was characterized by high CO₂; in addition, there was the widespread deposition of organic-rich sediments anomalously rich in organic carbon. The sediments, palynological, total organic carbon (TOC), stable carbon and oxygen isotopes (δ¹³C, δ¹⁸O, organic) of the Cenomanian-Turonian Bahariya and basal Abu Roash formations at the southern Tethys margin were studied in two deep wells (AG5 and AG-13), Abu Gharadig Oil Field, North Western Desert, Egypt. Some of the marine (dinoflagellate cysts), as well as the terrestrial palynoflora (spores and pollen grains), reveal extinction and origination patterns that are known elsewhere, although other species may be survived across the Cenomanian-Turonian boundary. This implies control of global changes on the palynoflora, i.e., impact of Oceanic Anoxic Event OAE2 (Bonarelli Event), rather than changes in the local environmental conditions. The basal part of the Abu Roach Formation ('G' and 'F' members, late Cenomanian) shows a positive δ ¹³C excursion of the organic fraction. The TOC is generally high between 2.20 and 3.04 % in the basal Abu Roash Formation: shale of 'G' and carbonate of 'F' members, which indicates that these two members are the main Cretaceous source rocks in the Abu Gharadig Basin and have a type I-II kerogen composition. They are distinguished by an abundance of amorphous organic matter AOM and Chlorococcalean algae, mainly Pediastrum and Scenedesmus, along with subordinate dinoflagellate cysts.

Keywords: oceanic anoxic event, cenomanian-turonian, palynofacies, western desert, Egypt

Procedia PDF Downloads 128

Authors: Guanyu Jiang, Donghai Xu, Huanteng Liu

Abstract:

After the Fukushima-Daiichi accident, the development of accident tolerant fuel cladding materials to improve reactor safety has become a hot topic in the field of nuclear industry. ZrO₂ has a satisfactory neutron economy and can guarantee the fission chain reaction process, which enables it to be a promising coating for zirconium alloy cladding. Maintaining a good corrosion resistance in primary coolant loop during normal operations of Pressurized Water Reactors is a prerequisite for ZrO₂ as a protective coating on zirconium alloy cladding. Research on the corrosion performance of ZrO₂ coating in nuclear water chemistry is relatively scarce, and existing reports failed to provide an in-depth explanation for the failure causes of ZrO₂ coating. Herein, a detailed corrosion process of ZrO₂ coating in lithiated water at 360 °C and 18.5 MPa was proposed based on experimental research and molecular dynamics simulation. Lithiated water with different LiOH solutions in the present work was deaerated and had a dissolved oxygen concentration of < 10 ppb. The concentration of Li (as LiOH) was determined to be 2.3 ppm, 70 ppm, and 500 ppm, respectively. Corrosion tests were conducted in a static autoclave. Modeling and corresponding calculations were operated on Materials Studio software. The calculation of adsorption energy and dynamics parameters were undertaken by the Energy task and Dynamics task of the Forcite module, respectively. The protective effect and failure mechanism of ZrO₂ coating on Zry-4 under varied LiOH concentrations was further revealed by comparison with the coating corrosion performance in pure water (namely 0 ppm Li). ZrO₂ coating provided a favorable corrosion protection with the occurrence of localized corrosion at low LiOH concentrations. Factors influencing corrosion resistance mainly include pitting corrosion extension, enhanced Li+ permeation, short-circuit diffusion of O²⁻ and ZrO₂ phase transformation. In highly-concentrated LiOH solutions, intergranular corrosion, internal oxidation, and perforation resulted in coating failure. Zr ions were released to coating surface to form flocculent ZrO₂ and ZrO₂ clusters due to the strong diffusion and dissolution tendency of α-Zr in the Zry-4 substrate. Considering that primary water of Pressurized Water Reactors usually includes 2.3 ppm Li, the stability of ZrO₂ make itself a candidate fuel cladding coating material. Under unfavorable conditions with high Li concentrations, more boric acid should be added to alleviate caustic corrosion of ZrO₂ coating once it is used. This work can provide some references to understand the service behavior of nuclear coatings under variable water chemistry conditions and promote the in-pile application of ZrO₂ coating.

Keywords: ZrO₂ coating, Zry-4, corrosion behavior, failure mechanism, LiOH concentration

Procedia PDF Downloads 80

Authors: Tareg M. Elsunaki, Suleiman A. Arafa, Mohamed A. Abd-Alla

Abstract:

New interesting thermal stable polyesters containing 1-methyl-4-piperidone moiety in the main chain have been synthesized. These polyesters were synthesized by interfacial polycondensation technique of 3,5-bis(4-hydroxybenzylidene)-1-methyl-4-piperidone (I) and 3,5-bis(4-hydroxy-3-methoxy benzyli-dene)-1-methyl-4-piperidone (II) with terphthaloyl, isophthaloyl, 4,4'-diphenic, adipoyl and sebacoyl dichlorides. The yield and the values of the reduced viscosity of the produced polyesters were found to be affected by the type of an organic phase. In order to characterize these polymers, the necessary model compounds (A), (B) were prepared from (I), (II) respectively and benzoyl chloride. The structure of monomers (I), (II), model compounds and resulting polyesters were confirmed by IR, elemental analysis and 1HNMR spectroscopy. The various characteristic of the resulting polymers including solubility, thermal properties, viscosity and X-ray analysis were also studied.

Keywords: synthesis, characterization, new polyesters, chemistry

Procedia PDF Downloads 455

Authors: Hassina Harkat, Samiha Taybe, Salima Loucif, Valérie Beneteau, Patrick Pale

Abstract:

Indole and its derivatives have attracted great interest because of their importance in the synthetic organic and medicinal chemistry. They are widely used as anti hypertension, anti tubercular, anticancer activity, antiviral, Alzheimer's disease, antioxidant properties, and free radical induced lipid peroxidation. Many drugs and natural products contain indole moiety, such as the vinca alkaloids, fungal metabolites and marine natural products. Generally applicable synthetic methods for indole moiety involve ring closure to form the pyrrole. Indole derivatives can also be accessed by further functionalization of the indole nucleus. Therefore we report a mild and efficient protocol for the synthesis of analogues of indole catalyzed via zeolithe USY doped with CuI under solvent-free conditions.

Keywords: indole, zeolithe, USY-CuI, heterogeneous catalysis

Procedia PDF Downloads 580

Authors: Ahmad B. Musamih, Ahmad A. Albloushi, Ahmed H. Alshemeili, Abdulaziz Y. Alfili, Ala A. Hussien

Abstract:

This paper proposes a universal wireless battery charger design for portable electronic devices. As the number of portable electronics devices increases, the demand for more flexible and reliable charging techniques is becoming more urgent. A wireless battery charger differs from a traditional charger in the way the power transferred to the battery. In the latter, the power is transferred through electrical wires that connect the charger terminals to the battery terminals, while in the former; the power is transferred by induction without electrical connections. With a detection algorithm that detects the battery size and chemistry, the proposed charger will be able to accommodate a wide range of applications, and will allow a more flexible and reliable option to most of today’s portable electronics.

Keywords: efficiency, magnetically-coupled resonators, resonance frequency, wireless power transfer

Procedia PDF Downloads 448

Authors: Vaia N. Koukou, Niki D. Martini, George P. Fountos, Christos M. Michail, Athanasios Bakas, Ioannis S. Kandarakis, George C. Nikiforidis

Abstract:

Various substitute materials of calcifications are used in phantom measurements and simulation studies in mammography. These include calcium carbonate, calcium oxalate, hydroxyapatite and aluminum. The aim of this study is to compare the contrast-to-noise ratio (CNR) values of the different calcification types using the dual energy method. The constructed calcification phantom consisted of three different calcification types and thicknesses: hydroxyapatite, calcite and calcium oxalate of 100, 200, 300 thicknesses. The breast tissue equivalent materials were polyethylene and polymethyl methacrylate slabs simulating adipose tissue and glandular tissue, respectively. The total thickness was 4.2 cm with 50% fixed glandularity. The low- (LE) and high-energy (HE) images were obtained from a tungsten anode using 40 kV filtered with 0.1 mm cadmium and 70 kV filtered with 1 mm copper, respectively. A high resolution complementary metal-oxide-semiconductor (CMOS) active pixel sensor (APS) X-ray detector was used. The total mean glandular dose (MGD) and entrance surface dose (ESD) from the LE and HE images were constrained to typical levels (MGD=1.62 mGy and ESD=1.92 mGy). On average, the CNR of hydroxyapatite calcifications was 1.4 times that of calcite calcifications and 2.5 times that of calcium oxalate calcifications. The higher CNR values of hydroxyapatite are attributed to its attenuation properties compared to the other calcification materials, leading to higher contrast in the dual energy image. This work was supported by Grant Ε.040 from the Research Committee of the University of Patras (Programme K. Karatheodori).

Keywords: calcification materials, CNR, dual energy, X-rays

Procedia PDF Downloads 348

Authors: Annisa Ulfah Pristya, Andi Setiawan

Abstract:

Electricity is the primary requirement today's world, including Indonesia. This is because electricity is a source of electrical energy that is flexible to use. Fossil energy sources are the major energy source that is used as a source of energy power plants. Unfortunately, this conversion process impacts on the depletion of fossil fuel reserves and causes an increase in the amount of CO2 in the atmosphere, disrupting health, ozone depletion, and the greenhouse effect. Solutions have been applied are solar cells, ocean wave power, the wind, water, and so forth. However, low efficiency and complicated treatment led to most people and industry in Indonesia still using fossil fuels. Referring to this Fuel Cell was developed. Fuel Cells are electrochemical technology that continuously converts chemical energy into electrical energy for the fuel and oxidizer are the efficiency is considerably higher than the previous natural source of electrical energy, which is 40-60%. However, Fuel Cells still have some weaknesses in terms of the use of an expensive platinum catalyst which is limited and not environmentally friendly. Because of it, required the simultaneous source of electrical energy and environmentally friendly. On the other hand, Indonesia is a rich country in marine sediments and organic content that is never exhausted. Stacking the organic component can be an alternative energy source continued development of fuel cell is A Microbial Fuel Cell. Microbial Fuel Cells (MFC) is a tool that uses bacteria to generate electricity from organic and non-organic compounds. MFC same tools as usual fuel cell composed of an anode, cathode and electrolyte. Its main advantage is the catalyst in the microbial fuel cell is a microorganism and working conditions carried out in neutral solution, low temperatures, and environmentally friendly than previous fuel cells (Chemistry Fuel Cell). However, when compared to Chemistry Fuel Cell, MFC only have an efficiency of 40%. Therefore, the authors provide a solution in the form of Nano-MFC (Nano Microbial Fuel Cell): Utilization of Carbon Nano Tube to Increase Efficiency of Microbial Fuel Cell Power as an Effective, Efficient and Environmentally Friendly Alternative Energy Source. Nano-MFC has the advantage of an effective, high efficiency, cheap and environmental friendly. Related stakeholders that helped are government ministers, especially Energy Minister, the Institute for Research, as well as the industry as a production executive facilitator. strategic steps undertaken to achieve that begin from conduct preliminary research, then lab scale testing, and dissemination and build cooperation with related parties (MOU), conduct last research and its applications in the field, then do the licensing and production of Nano-MFC on an industrial scale and publications to the public.

Keywords: CNT, efficiency, electric, microorganisms, sediment

Procedia PDF Downloads 406

Authors: Jyotsna Gupta, S. Ghosh, S. Aravindan

Abstract:

The requirement of artificial prostheses (such as hip and knee joints) has increased with time. Many researchers are working to develop new implants with improved properties such as excellent biocompatibility with no tissue reactions, corrosion resistance in body fluid, high yield strength and low elastic modulus. Further, the morphological properties of the artificial implants should also match with that of the human bone so that cell adhesion, proliferation and transportation of the minerals and nutrition through body fluid can be obtained. Present study attempts to make porous Ti6Al15Mo alloys through powder metallurgy route using space holder technique. The alloy consists of 6wt% of Al which was taken as α phase stabilizer and 15wt% Mo was taken as β phase stabilizer with theoretical density 4.708. Ammonium hydrogen carbonate is used as a space holder in order to generate the porosity. The porosity of these fabricated porous alloys was controlled by adding the 0, 50, 70 vol.% of the space holder content. Three phases were found in the microstructure: α, α_2 and β phase of titanium. Kirkendall pores are observed to be decreased with increase of holding time during sintering and parallelly compressive strength and elastic modulus value increased slightly. Compressive strength and elastic modulus of porous Ti-6Al-15Mo alloy (1.17 g/cm3 density) is found to be suitable for cancellous bone. Released ions from Ti-6Al-15Mo alloy are far below from the permissible limits in human body.

Keywords: bone implant, powder metallurgy, sintering time, Ti-6Al-15Mo

Procedia PDF Downloads 142

Authors: Amir Bahrami

Abstract:

In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.

Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes

Procedia PDF Downloads 333

Authors: Mohamed Ayoub

Abstract:

The structures and energetics of various isomeric hydrogen bonded dimers, such as (FH…OC, FH…CO), (FH…CNH, FH…NCH), (FH…N2O, FH…ON2), and (FH…NHCO, FH…OCNH) have been investigated using DFT B3LYP with aug-cc-pVTZ basis set and by natural bond orbital (NBO) analysis. For each isomeric pair we calculated: H-bond energy (ΔEB…H), charge-transfer (QCT), where B is atom bearing lone-pairs in CO, CNH, NCH, N2O, and NHCO, H-bond distances (RB…H), the elongation of HF bond (ΔRHF) and the red-shift of HF stretching frequency (ΔVHF). We conclude that the principle difference in the relative stability between each isomeric pair is attributed to distinctive interaction of carbon and oxygen lone pairs of CO, carbon and nitrogen lone-pairs of CNH and NCH, and nitrogen and oxygen lone pairs of N2O and NHCO into the unfilled antibond on HF (σ*HF).

Keywords: charge transfer, computational chemistry, isomeric hydrogen bond, natural bond orbital

Procedia PDF Downloads 241

Authors: Egor E. Nuzhin, Nikolay V. Brilliantov

Abstract:

We propose an approach for addressing Reinforcement Learning (RL) problems. It combines the ideas of umbrella sampling, borrowed from Monte Carlo technique of computational physics and chemistry, with optimal control methods, and is realized on the base of neural networks. This results in a powerful algorithm, designed to solve hard RL problems – the problems, with long-time delayed reward, state-traps sticking and a lack of terminal states. It outperforms the prominent algorithms, such as PPO, RND, iLQR and VI, which are among the most efficient for the hard problems. The new algorithm deals with a continuous ensemble of agents and expected return, that includes the ensemble entropy. This results in a quick and efficient search of the optimal policy in terms of ”exploration-exploitation trade-off” in the state-action space.

Keywords: umbrella sampling, reinforcement learning, policy gradient, dynamic programming

Procedia PDF Downloads 4

Authors: Elakneswaran Yogarajah, Toyoharu Nawa, Eiji Owaki

Abstract:

Cement-based materials have been using in various reinforced concrete structural components as well as in nuclear waste repositories. The sulfate attack has been an environmental issue for cement-based materials exposed to sulfate bearing groundwater or soils, and it plays an important role in the durability of concrete structures. The reaction between penetrating sulfate ions and cement hydrates can result in swelling, spalling and cracking of cement matrix in concrete. These processes induce a reduction of mechanical properties and a decrease of service life of an affected structure. It has been identified that the precipitation of secondary sulfate bearing phases such as ettringite, gypsum, and thaumasite can cause the damage. Furthermore, crystallization of soluble salts such as sodium sulfate crystals induces degradation due to formation and phase changes. Crystallization of mirabilite (Na₂SO₄:10H₂O) and thenardite (Na₂SO₄) or their phase changes (mirabilite to thenardite or vice versa) due to temperature or sodium sulfate concentration do not involve any chemical interaction with cement hydrates. Over the past couple of decades, an intensive work has been carried out on sulfate attack in cement-based materials. However, there are several uncertainties still exist regarding the mechanism for the damage of concrete in sulfate environments. In this study, modelling work has been conducted to investigate the chemical degradation of cementitious materials in various sulfate environments. Both internal and external sulfate attack are considered for the simulation. In the internal sulfate attack, hydrate assemblage and pore solution chemistry of co-hydrating Portland cement (PC) and slag mixing with sodium sulfate solution are calculated to determine the degradation of the PC and slag-blended cementitious materials. Pitzer interactions coefficients were used to calculate the activity coefficients of solution chemistry at high ionic strength. The deterioration mechanism of co-hydrating cementitious materials with 25% of Na₂SO₄ by weight is the formation of mirabilite crystals and ettringite. Their formation strongly depends on sodium sulfate concentration and temperature. For the external sulfate attack, the deterioration of various types of cementitious materials under external sulfate ingress is simulated through reactive transport model. The reactive transport model is verified with experimental data in terms of phase assemblage of various cementitious materials with spatial distribution for different sulfate solution. Finally, the reactive transport model is used to predict the long-term performance of cementitious materials exposed to 10% of Na₂SO₄ for 1000 years. The dissolution of cement hydrates and secondary formation of sulfate-bearing products mainly ettringite are the dominant degradation mechanisms, but not the sodium sulfate crystallization.

Keywords: thermodynamic calculations, reactive transport, radioactive waste disposal, PHREEQC

Procedia PDF Downloads 158

Authors: Houda Khaled, Frederic Boulvain, Fredj Chaabani

Abstract:

This paper focuses on the sedimentological and mineralogical studies of Aptian series outcrops in the Serdj and Bellouta Mountain situated in north-central Tunisia. In the Serdj Mountain, the Aptian series is about 590 meters thick and it is defined by tow formations corresponding respectively to the Sidi Hamada formation (Barremian-Gragasian) and the Serdj formation (Middle Gragasian-Late Clansaysian). This later is consisting of five limestones sequences separated by marly levels limestones associated to some siltstones bed. The Bellouta section is especially composed of carbonate rocks and it is attributed to the Middle Gragasian - Late Clansaysian. These sections are studied in detail regarding lithology, micropaleontology, microfacies, magnetic susceptibility and mineralogical composition in order to provide new insights into the paleoenvironmental evolution and paleoclimatological implications during Aptian. The following facies associations representing different ramp palaeoenvironments have been identified: mudstone-wackestone outer ramp facies; skeletal grainstone-packstone mid-ramp facies, packstone-grainstone inner-ramp facies which include a variety of organisms such as ooliths, rudists ostracods associated to athor bioclats. The coastal facies is especially defined by a mudstone -wackestone texture coastal rich with miliolidea and orbitolines. The magnetic susceptibility (Xin) of all samples was compared with the lithological and microfacies variation. The MS curves show that the high values are correlated with the distal facies and the low values are registred in the coastal environment. The X-ray diffractometer analysis show the presence of kaolinite and illite.

Keywords: Aptian, Serdj formation, mineralogy, petrography

Procedia PDF Downloads 186

Authors: Agnė Mikalauskaitė, Renata Karpicz, Vitalijus Karabanovas, Arūnas Jagminas

Abstract:

The use of biocompatible precursors for the synthesis and stabilization of fluorescent gold nanoclusters (NCs) with strong red photoluminescence creates an important link between natural sciences and nanotechnology. Herein, we report the cost-effective synthesis of Au nanoclusters by templating and reduction of chloroauric acid with the cheap amino acid food supplements. This synthesis under the optimized conditions leads to the formation of biocompatible Au NCs having good stability and intense red photoluminescence, peaked at 680 to 705 nm, with a quantum yield (QY) of ≈7% and the average lifetime of up to several µs. The composition and luminescent properties of the obtained NCs were compared with ones formed via well-known bovine serum albumin reduction approach. Our findings implied that synthesized Au NCs tend to accumulate in more tumorigenic breast cancer cells (line MDA-MB-213) and after dialysis can be prospective for bio imagining.

Keywords: gold nanoclusters, proteins, materials chemistry, red-photoluminescence, bioimaging

Procedia PDF Downloads 267

Authors: Samim Khair Mohammad, Takeshi Tsuji, Chanmaly Chhun

Abstract:

The Afghan Tajik (foreland) basin, located in the depression zone between mountain axes, is under compression and deformation during the collision of India with the Eurasian plate. The southern part of the Afghan Tajik basin in the Northern part of Afghanistan has not been well studied and explored, but considered for the significant potential for oil and gas resources. The Afghan Tajik basin depositional environments (< 8km) resulted from mixing terrestrial and marine systems, which has potential prospects of Jurrasic (deep) and Tertiary (shallow) petroleum systems. We used 2D regional seismic profiles with a total length of 674.8 km (or over an area of 2500 km²) in the southern part of the basin. To characterize hydrocarbon systems and structures in this study area, we applied advanced seismic attributes such as spectral decomposition (10 - 60Hz) based on time-frequency analysis with continuous wavelet transform. The spectral decomposition results yield the (averaging 20 - 30Hz group) spectral amplitude anomaly. Based on this anomaly result, seismic, and structural interpretation, the potential hydrocarbon accumulations were inferred around the main thrust folds in the tertiary (Paleogene+Neogene) petroleum systems, which appeared to be accumulated around the central study area. Furthermore, it seems that hydrocarbons dominantly migrated along the main thrusts and then concentrated around anticline fold systems which could be sealed by mudstone/carbonate rocks.

Keywords: The Afghan Tajik basin, seismic lines, spectral decomposition, thrust folds, hydrocarbon reservoirs

Procedia PDF Downloads 107

Authors: Sofina Faith C. Navarro, Luke V. Subala, Rica H. Gatus, Alfonzo Ramon DG. Burguete

Abstract:

Roof tiles, as integral components of buildings, play a crucial role in protecting structures from many things. The study focuses on the production of sustainable roof tiles that address the waste disposal challenges associated with Manila clam shells and mitigate the environmental impact of conventional roof tile materials. Various concentrations of roof tiles are developed, incorporating different proportions of powdered clam shell that contains calcium carbonate and shredded raffia palm fiber. Subsequently, the roof tiles are cast using standard methods and transported to the University of the Philippines Institute of Civil Engineering (UP-ICE) for flexural strength testing. In conclusion, the research aimed to assess the flexural durability of concrete roof tiles with varying concentrations of Raffia Palm Fiber and Manila Clam Shells additives. The findings indicate notable differences in maximum load capacities among the specimens, with C3.1 emerging as the concentration with the highest load-bearing capacity at 313.59729 N. This concentration, with a flexural strength of 2.15214, is identified as the most durable option, with a slightly heavier weight of 1.10 kg. On the other hand, C2.2, with a flexural strength of 0.366 and a weight of 0.80 kg, is highlighted for its impressive durability performance while maintaining a lighter composition. Therefore, for the production of concrete roof tile, C3.1 is recommended for optimal durability, while C2.2 is suggested as a preferable option considering both durability and lightweight characteristics.

Keywords: raffia palm fiber, flexural strength, lightweightness, Manila Clam Shells

Procedia PDF Downloads 56

Authors: Alfonzo Ramon Burguete, Rica Gatus, Sofina Faith Navarro, Luke Subala

Abstract:

Roof tiles, as integral components of buildings, play a crucial role in protecting structures from many things. The study focuses on the production of sustainable roof tiles that address the waste disposal challenges associated with Manila clam shells and mitigate the environmental impact of conventional roof tile materials. Various concentrations of roof tiles are developed, incorporating different proportions of powdered clam shell that contains calcium carbonate and shredded raffia palm fiber. Subsequently, the roof tiles are cast using standard methods and transported to the University of the Philippines Institute of Civil Engineering (UP-ICE) for flexural strength testing. In conclusion, the research aimed to assess the flexural durability of concrete roof tiles with varying concentrations of Raffia Palm Fiber and Manila Clam Shells additives. The findings indicate notable differences in maximum load capacities among the specimens, with C3.1 emerging as the concentration with the highest load-bearing capacity at 313.59729 N. This concentration, with a flexural strength of 2.15214, is identified as the most durable option, with a slightly heavier weight of 1.10 kg. On the other hand, C2.2, with a flexural strength of 0.366 and a weight of 0.80 kg, is highlighted for its impressive durability performance while maintaining a lighter composition. Therefore, for the production of concrete roof tile C3.1 is recommended for optimal durability, while C2.2 is suggested as a preferable option considering both durability and lightweight characteristics.

Keywords: manila clam shells, raffia palm fiber, flexural strength, lightweightness

Procedia PDF Downloads 56

Authors: Kamel Al-Khaled

Abstract:

Reaction-diffusion equations are commonly used in population biology to model the spread of biological species. In this paper, we propose a fractional reaction-diffusion equation, where the classical second derivative diffusion term is replaced by a fractional derivative of order less than two. Based on the symbolic computation system Mathematica, Adomian decomposition method, developed for fractional differential equations, is directly extended to derive explicit and numerical solutions of space fractional reaction-diffusion equations. The fractional derivative is described in the Caputo sense. Finally, the recent appearance of fractional reaction-diffusion equations as models in some fields such as cell biology, chemistry, physics, and finance, makes it necessary to apply the results reported here to some numerical examples.

Keywords: fractional partial differential equations, reaction-diffusion equations, adomian decomposition, biological species

Procedia PDF Downloads 368

Authors: Emad A. Mohammed

Abstract:

The concept of hydraulic flow units (HFU) has been used for decades in the petroleum industry to improve the prediction of permeability. This concept is strongly related to the flow zone indicator (FZI) which is a function of the reservoir rock quality index (RQI). Both indices are based on reservoir porosity and permeability of core samples. It is assumed that core samples with similar FZI values belong to the same HFU. Thus, after dividing the porosity-permeability data based on the HFU, transformations can be done in order to estimate the permeability from the porosity. The conventional practice is to use the power law transformation using conventional HFU where percentage of error is considerably high. In this paper, neural network technique is employed as a soft computing transformation method to predict permeability instead of power law method to avoid higher percentage of error. This technique is based on HFU identification where Amaefule et al. (1993) method is utilized. In this regard, Kozeny and Carman (K–C) model, and modified K–C model by Hasan and Hossain (2011) are employed. A comparison is made between the two transformation techniques for the two porosity-permeability models. Results show that the modified K-C model helps in getting better results with lower percentage of error in predicting permeability. The results also show that the use of artificial intelligence techniques give more accurate prediction than power law method. This study was conducted on a heterogeneous complex carbonate reservoir in Oman. Data were collected from seven wells to obtain the permeability correlations for the whole field. The findings of this study will help in getting better estimation of permeability of a complex reservoir.

Keywords: permeability, hydraulic flow units, artificial intelligence, correlation

Procedia PDF Downloads 133

Authors: Teresa McGrath, Ryan Johnson, Rebecca Stamm, Cassidy Clarity, Wei Yung Lui

Abstract:

Building and construction is the second largest plastic user behind packaging, accounting for 16% of plastic production. Building and construction is also by far the largest user of one of the most impactful plastics, polyvinyl chloride (aka vinyl or PVC), accounting for 69% of PVC production. Building materials also have an outsized contribution to plastic pollution, including microplastic pollution. Yet building materials are often overlooked in plastic waste and pollution reduction efforts. Habitable will present a plastics and petrochemical analysis of over 250 common building material types and demonstrate how changes to building material selection towards safer, renewable, and lower carbon materials can reduce global consumption of plastics and associated pollution.

Keywords: building materials, fenceline communities, microplastics, safer alternatives, embodied carbon, life cycle analysis, petrochemicals, green chemistry

Procedia PDF Downloads 16