Search results for: quantum wells

Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty

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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

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Authors: A. S. Obaid, K. H. T. Hassan, A. M. Asij, B. M. Salih, M. Bououdina

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Cadmium Oxide (CdO) thin films have been prepared by vacuum evaporation method on Si (111) substrate at room temperature using CdCl2 as a source of Cd. Detailed structural properties of the films are presented using XRD and SEM. The films was pure polycrystalline CdO phase with high crystallinity. The lattice constant average crystallite size of the nanocrystalline CdO thin films were calculated. SEM image confirms the formation nanostructure. Energy dispersive X-ray analysis spectra of CdO thin films shows the presence of Cd and O peaks only, no additional peaks attributed to impurities or contamination are observed.

Keywords: nanostructured CdO, solid-vapor deposition, quantum size effect, cadmium oxide

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Authors: Gayathri Devi V, Aravamudan Kannan, Amit Sircar

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In the inner fuel cycle system of a nuclear fusion reactor, the Hydrogen Isotopes Removal System (HIRS) plays a pivoted role. It enables the effective extraction of the hydrogen isotopes from the breeder purge gas which helps to maintain the tritium breeding ratio and sustain the fusion reaction. One of the components of HIRS, Cryogenic Molecular Sieve Bed (CMSB) columns with zeolites adsorbents are considered for the physisorption of hydrogen isotopes at 1 bar and 77 K. Even though zeolites have good thermal stability and reduced activation properties making them ideal for use in nuclear reactor applications, their modest capacity for hydrogen isotopes adsorption is a cause of concern. In order to enhance the adsorbent capacity in an informed manner, it is helpful to understand the adsorption phenomena at the quantum electronic structure level. Physicochemical modifications of the adsorbent material enhances the adsorption capacity through the incorporation of active sites. This may be accomplished through the incorporation of suitable metal ions in the zeolite framework. In this work, molecular hydrogen isotopes adsorption on the active sites of functionalized zeolites are investigated in detail using Density Functional Theory (DFT) study. This involves the utilization of hybrid Generalized Gradient Approximation (GGA) with dispersion correction to account for the exchange and correlation functional of DFT. The electronic energies, adsorption enthalpy, adsorption free energy, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) energies are computed on the stable 8T zeolite clusters as well as the periodic structure functionalized with different active sites. The characteristics of the dihydrogen bond with the active metal sites and the isotopic effects are also studied in detail. Validation studies with DFT will also be presented for adsorption of hydrogen on metal ion functionalized zeolites. The ab-inito screening analysis gave insights regarding the mechanism of hydrogen interaction with the zeolites under study and also the effect of the metal ion on adsorption. This detailed study provides guidelines for selection of the appropriate metal ions that may be incorporated in the zeolites framework for effective adsorption of hydrogen isotopes in the HIRS.

Keywords: adsorption enthalpy, functionalized zeolites, hydrogen isotopes, nuclear fusion, physisorption

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Authors: Akhtar Malik Muhammad, Agha Mirwais

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Dams are considered to recharge aquifers by raising the water table, especially the ones near wells. The present study investigates the impact of dams on groundwater recharge in Jilga, Pakistan. The comparative analysis of changes in the groundwater table of the year 2012 and 2019 was carried out using ArcGIS 10.5 through the kriging method and remote sensing techniques to evaluate the mini dam's impact on the upstream area. Arc Info Spatial Analyze extension was used to find static water level maps of the years. The water table was observed minimum 67.08 feet and maximum 130.09 feet in 2012 whereas in 2019 the minimum water table level 49.89 feet and maximum 115.85 feet. Groundwater recharge with different ratio was noted, but the most significant was at Rabbani dam with 26ft due to supported lithology conditions and the lowest recharge was found at Garang dam14ft. The overall positive trend indicates the rehabilitation of dead karez and agriculture activities by increasing 36% the vegetation area in 2019. An over 6% increase in human settlement indicates socioeconomic development. Thus, it highlights the need for preferential focus on the construction of the dam so that the water level could be sustained to cater to the agricultural and domestic needs of the local population around the year

Keywords: water table, GIS, land cover, mini dams, agriculture

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Authors: Mohammed Ali Faqeeh

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SCADA System Alarms Optimization Process has been introduced recently and applied accordingly in different implemented stages. First, MODBUS communication protocols between RTU/SCADA were improved at the level of I/O points scanning intervals. Then, some of the technical issues related to manufacturing limitations were resolved. Afterward, another approach was followed to take a decision on the configured alarms database. So, a couple of meetings and workshops were held among all system stakeholders, which resulted in an agreement of disabling unnecessary (Diagnostic) alarms. Moreover, a leap forward step was taken to segregate the SCADA Operator Graphics in a way to show only process-related alarms while some other graphics will ensure the availability of field alarms related to maintenance and engineering purposes. This overall system management and optimization have resulted in a huge effective impact on all operations, maintenance, and engineering. It has reduced unneeded open tickets for maintenance crews which led to reduce the driven mileages accordingly. Also, this practice has shown a good impression on the operation reactions and response to the emergency situations as the SCADA operators can be staying much vigilant on the real alarms rather than gets distracted by noisy ones. SCADA System Alarms Optimization process has been executed utilizing all applicable in-house resources among engineering, maintenance, and operations crews. The methodology of the entire enhanced scopes is performed through various stages.

Keywords: SCADA, RTU Communication, alarm management system, SCADA alarms, Modbus, DNP protocol

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Authors: Shobha Kumari Yadav, Yubaraj Satyal, Ajaya Dixit

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In addressing groundwater depletion, it is important to develop evidence base so to be used in assessing the state of its degradation. Groundwater data is limited compared to meteorological data, which impedes the groundwater use and management plan. Monitoring of groundwater levels provides information base to assess the condition of aquifers, their responses to water extraction, land-use change, and climatic variability. It is important to maintain a network of spatially distributed, long-term monitoring wells to support groundwater management plan. Monitoring involving local community is a cost effective approach that generates real time data to effectively manage groundwater use. This paper presents the relationship between rainfall and spring flow, which are the main source of freshwater for drinking, household consumptions and agriculture in hills of Nepal. The supply and withdrawal of water from springs depends upon local hydrology and the meteorological characteristics- such as rainfall, evapotranspiration and interflow. The study offers evidence of the use of scientific method and community based initiative for managing groundwater and springshed. The approach presents a method to replicate similar initiative in other parts of the country for maintaining integrity of springs.

Keywords: citizen science, groundwater, water resource management, Nepal

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Authors: Tokuei Sako

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Light-induced ultrafast charge transfer in low-dimensional nanostructure has been studied by a model of a few electrons confined in a 1D electrostatic potential coupled to electrodes at both ends and subjected to an ultrashort pulsed laser field. The time-propagation of the one- and two-electron wave packets has been calculated by integrating the time-dependent Schrödinger equation by the symplectic integrator method with uniform Fourier grid. The temporal behavior of the resultant light-induced current in the studied systems has been discussed with respect to the central frequency and pulse width of the applied laser fields.

Keywords: pulsed laser field, nanowire, wave packet, quantum dots, conductivity

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Authors: Esmat Mohammadinasab, Mostafa Sadeghi

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In this study are computed some thermodynamic properties such as entropy and specific heat capacity, enthalpy, entropy and gibbs free energy in 10 type different Aminoacids using Gaussian software with DFT method and 6-311G basis set. Then some topological indices such as Wiener, shultz are calculated for mentioned molecules. Finaly is showed relationship between thermodynamic peoperties and above topological indices and with different curves is represented that there is a good correlation between some of the quantum properties with topological indices of them. The instructive example is directed to the design of the structure-property model for predicting the thermodynamic properties of the amino acids which are discussed here.

Keywords: amino acids, DFT Method, molecular descriptor, thermodynamic properties

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Authors: Nutcha Thianbut

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In the petroleum drilling industry, besides oil and gas, water is also produced from petroleum production. which will have oil droplets dispersed in the water as an emulsion. Commonly referred to as produced water, most industrial water-based produced water methods use the method of pumping water back into wells or catchment areas. because it cannot be utilized further, but in the compression of water each time, the cost is quite high. And the survey found that the amount of water from the petroleum production process has increased every year. In this research, we would like to study the removal of oil in produced water by the Coalescer device using fibers from agricultural waste as an intermediary. As an alternative to reduce the cost of water management in the petroleum drilling industry. The objectives of this research are 1. To study the fiber pretreatment by chemical process for the efficiency of oil-water separation 2. To study and design the fiber-packed coalescer device to destroy the emulsion of crude oil in water. 3. To study the working conditions of coalescer devices in emulsion destruction. using a fiber medium. In this research, the experiment was divided into two parts. The first part will study the absorbency of fibers. It compares untreated fibers with chemically treated alkaline fibers that change over time as well as adjusting the amount of fiber on the absorbency of the fiber and the second part will study the separation of oil from produced water by Coalescer equipment using fiber as medium to study the optimum condition of coalescer equipment for further development and industrial application.

Keywords: produced water, fiber, surface modification, coalescer

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Authors: A. Dehghani, S. Shirin

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We propose in this article a new configuration of quantum states, |α, β> := |α>×|β>. Which are composed of vector products of two different copies of spin coherent states, |α> and |β>. Some mathematical as well as physical properties of such states are discussed. For instance, it has been shown that the cross products of two coherent vectors remain coherent again. They admit a resolution of the identity through positive definite measures on the complex plane. They represent packets similar to the true coherent states, in other words we would not expect to take spin squeezing in any of the field quadratures Lˆx, Lˆy and Lˆz. Depending on the particular choice of parameters in the above scenarios, they can be converted into the so-called Dicke states which minimize the uncertainty relations of each pair of the angular momentum components.

Keywords: vector (Cross-)products, minimum uncertainty, angular momentum, measurement, Dicke states

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Authors: Emmanuel Sachikumba, Micheal Msoni, Westone Mafuleka

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Zambia has a good climate with favourable rainfall pattern; this provides sufficient recharge for the surface and groundwater resources. In spite of the sufficient surface and ground water resources, accessibility to water at household levels is problematic both in quality and quantity. The study examined water accessibility as well as water quality at the household level. The research looked at the sources of water for the households and considered the complications of accessibility to water and the available opportunities therein. The investigation involved fifty households and the data was collected by the use of questionnaires (to assess accessibility) and laboratory tests (for ascertaining water quality). In addition to this, government departments such as the health, agriculture, forestry and education as well as the municipal council were interviewed on the topic under study. The study was descriptive in nature where clustered sampling procedures using simple random methods were utilised to select the households which were to participate in the study. The key findings were that; accessibility to water household levels is still a challenge in the settlement as most of the point sources (shallow wells, the stream and the river) were found to be contaminated. In addition to this, it was found that there was no direct relationship between the economic performance of a household and the accessibility to water. The study also observed that there were opportunities for the people in the settlement as they were increasingly getting into the education system, and adult literacy was being encouraged in the settlement. Furthermore, the settlement has groundwater resources which indicate that there can be sufficient water provision for the settlers.

Keywords: accessibility, household, water, settlement

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Authors: Devesh Motwani, Amey Kashyap

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Interest in cost effective drilling has increased substantially in the past years. Economics associated with drilling fluids is needed to be considered seriously for lesser cost per foot in planning and drilling of a wellbore and the various environmental concerns imposed by international communities related with the constituents of the drilling fluid. Viscofier such as Guar Gum is a high molecular weight polysaccharide from Guar plants, is used to increase viscosity in water-based and brine-based drilling fluids thus enabling more efficient cleaning of the bore. Other applications of this Viscofier are to reduce fluid loss by giving a better colloidal solution, decrease fluid friction and so minimising power requirements and used in hydraulic fracturing to increase the recovery of oil and gas. Guar gum is also used as a surfactant, synthetic polymer and defoamer. This paper presents experimental results to verifying the properties of guar gum as a viscofier and filtrate retainer as well as observing the impact of different quantities of guar gum and Carboxymethyl cellulose (CMC) in a standard sample of water based bentonite mud solution. This is in attempt to make a drilling fluid which contains half of the quantity of drilling mud used and yet is equally viscous to the standardised mud sample. Thus we can see that mud economics will be greatly affected by this approach. However guar gum is thermally stable till 60-65°C thus limited to be used in drilling shallow wells and for a wider thermal range, suitable chrome free additives are required.

Keywords: economics, guargum, viscofier, CMC, thermal stability

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Authors: Siran Offman, TeóFilo Nhamuhuco, EzíDio Cuamba

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Scylla serrata is important for livelihood in coastal communities in Metuge District, Northern Mozambique, where the study was conducted from June to August 2014. The aim was to estimate the socioeconomic impact of mangrove crabs captures in Metuge communities. Data was collected based on semi-structured questionnaire in the landing sites and in local crab markets. In total were inquired 26 crab collectors and 6 traders, this activity is practiced only by men, with ages ranging from 15 to 68 years old. To capture the crab the collectors use a long iron hook with 1.5-2 meters, during 5-7 times per week, spending about 5-8 hours a day. The captured varied from 2-20 kg per day. In the village 1 kg costs 1-1.5 USD and 3 USD applied by traders who sell along the streets, for tourists and specific customers from Asia, where the traders can sell until 50 kg.The incomes vary from 11-174USD per month. The value chain between the collectors and trader is unreasonable, as the second makes less effort and earns more, thereby the socio-economic impact is observed, however not high for the collectors, as the money is intended to purchase food and agricultural instruments. In another hand, 90% of collectors dropped out the school, and the money does not have a great impact as they still have precarious housing, rely on community wells to access water, do not have electric power and possess high number of family members.

Keywords: socio-economic and of, impacts, capture, sale, Scylla serrata

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Authors: Mballa Abanda Luc Aurelien Serge, Henda Gnakate Biba, Kuate Guemo Romaric, Akono Rufine Nicole, Zabotom Yaya Fadel Biba, Petfiang Sidonie, Bella Suzane Jenifer

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The main hypotheses proposed around the definition of the syllable and of music, of the common origin of music and language, should lead the reader to reflect on the cross-cutting questions raised by the debate on the notion of universals in linguistics and musicology. These are objects of controversy, and there lies its interest: the debate raises questions that are at the heart of theories on language. It is an inventive, original, and innovative research thesis. A contribution to the theoretical, musicological, ethno musicological, and linguistic conceptualization of languages, giving rise to the practice of interlocution between the social and cognitive sciences, the activities of artistic creation, and the question of modeling in the human sciences: mathematics, computer science, translation automation, and artificial intelligence. When you apply this theory to any text of a folksong of a world-tone language, you do not only piece together the exact melody, rhythm, and harmonies of that song as if you knew it in advance but also the exact speaking of this language. The author believes that the issue of the disappearance of tonal languages and their preservation has been structurally resolved, as well as one of the greatest cultural equations related to the composition and creation of tonal, polytonal, and random music. The experimentation confirming the theorization, I designed a semi-digital, semi-analog application that translates the tonal languages of Africa (about 2,100 languages) into blues, jazz, world music, polyphonic music, tonal and anatonal music, and deterministic and random music). To test this application, I use music reading and writing software that allows me to collect the data extracted from my mother tongue, which is already modeled in the musical staves saved in the ethnographic (semiotic) dictionary for automatic translation ( volume 2 of the book). The translation is done (from writing to writing, from writing to speech, and from writing to music). Mode of operation: you type a text on your computer, a structured song (chorus-verse), and you command the machine a melody of blues, jazz, and world music or variety, etc. The software runs, giving you the option to choose harmonies, and then you select your melody.

Keywords: language, music, sciences, quantum entenglement

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Authors: Mohamed Abd Esselem Dems, Souhila Laib, Nadjia Latelli, Nadia Ouddai

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In this work, we have developed QSAR model for Relative Binding Affinity (RBA) of a large diverse set of estradiol among these derivatives, the organometallic derivatives. By dividing the dataset into a training set of 24 compounds and a test set of 6 compounds. The DFT method was used to calculate quantum chemical descriptors and physicochemical descriptors (MR and MLOGP) were performed using E-Dragon. All the validations indicated that the QSAR model built was robust and satisfactory (R2 = 90.12, Q2LOO = 86.61, RMSE = 0.272, F = 60.6473, Q2ext =86.07). We have therefore apply this model to predict the RBA, for two isomers β and α wherein Mn(CO)3 complex with the aromatic ring of estradiol, and the two isomers show little appreciation for the estrogenic receptor (RBAβ = 1.812 and RBAα = 1.741).

Keywords: DFT, estradiol, haptotropic rearrangement, QSAR, relative binding affinity

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Authors: Mojibul Sajjad, Mohammad G. Rasul, Md. Sharif Imam Ibne Amir

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The rate of natural gas dissociation from the Coal Matrix depends on depressurization of reservoir through removing of the cleat water from the coal seam. These waters are similar to brine and aged of long years. For improving the connectivity through fracking /fracturing, high pressure liquids are pumped off inside the coal body. A significant quantity of accumulated water, a combined mixture of cleat water and fracking fluids (back flow water) is pumped out through gas well. In Queensland Coal Seam Gas industry is in booming state and estimated of 30,000 wells would be active for CSG production forecasting life span of 30 years. Integrated water management along with water softening programs is practiced for subsequent treatment and later on discharge to nearby surface water catchment. Water treatment is an important part of the CSG industry. A case study on a CSG site and review on the test results are discussed for assessing the Standards & Practices for management of CSG by-product water and their subsequent disposal activities. This study was directed toward (i) water management and softening process in Spring Gully Mine field, (ii) Comparative analysis on experimental study and standards and (iii) Disposal of the treated water. This study also aimed for alternative usages and their impact on vegetation, living species as well as long term effects.

Keywords: coal seam gas (CSG), cleat water, hydro-fracking, product water

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Authors: Waroton Paisuwan, Mongkol Sukwattanasinitt, Mamoru Tobisu, Anawat Ajavakom

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Novel dihydroquinoline derivatives (DHP and DHP-OH) were synthesized in one pot via a tandem trimerization-cyclization of methylpropiolate. DHP and DHP-OH possess strong blue fluorescence with high quantum efficiencies over 0.70 in aqueous media. DHP-OH displays a remarkable fluorescence quenching selectively to the presence of Au3+ through the oxidation of dihydropyridine to pyridinium ion as confirmed by NMR and HRMS. DHP-OH was used to demonstrate the quantitative analysis of Au3+ in water samples with the limit of detection of 33 ppb and excellent recovery (>95%). This fluorescent probe was also applied for the determination of Au3+ residue in the gold nanoparticle solution and a paper-based sensing strip for the on-site detection of Au3+.

Keywords: Gold(III) ion detection, Fluorescent sensor, Fluorescence quenching, Dihydropyridine, Gold nanoparticles (AuNPs)

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Authors: M. Sikoń, E. Bidzińska

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An attempt to apply EPR (Electron Paramagnetic Resonance) spectroscopy to experimental analysis of the mechanical state of the loaded material is considered in this work. Theory concerns the participation of electrons in transfer of mechanical action. The model of measurement is shown by applying classical mechanics and quantum mechanics. Theoretical analysis is verified using EPR spectroscopy twice, once for the free spacemen and once for the mechanical loaded spacemen. Positive results in the form of different spectra for free and loaded materials are used to describe the mechanical state in continuum based on statistical mechanics. Perturbation of the optical electrons in the field of the mechanical interactions inspires us to propose new optical properties of the materials with mechanical stresses.

Keywords: Cosserat medium, EPR spectroscopy, optical active electrons, optical activity

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Authors: Tarek S. Duzan, Abdulaziz F. Ettir

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Wave velocities, Core and Log petrophysical data were collected from recently drilled four new wells scattered through-out the Dahra/Jofra (PL-5) Reservoir. The collected data were analyzed for the relationships of Wave Velocities with rock property such as Porosity, permeability and Bulk Density. Lots of Literature review reveals a number of differing results and conclusions regarding wave velocities (Compressional Waves (Vp) and Shear Waves (Vs)) versus rock petrophysical property relationships, especially in carbonate reservoirs. In this paper, we focused on the relationships between wave velocities (Vp , Vs) and the ratio Vp/Vs with rock properties for shallow marine libyan carbonate reservoir (Real Case). Upon data analysis, a relationship between petrophysical properties and wave velocities (Vp, Vs) and the ratio Vp/Vs has been found. Porosity and bulk density properties have shown exponential relationship with wave velocities, while permeability has shown a power relationship in the interested zone. It is also clear that wave velocities (Vp , Vs) seems to be a good indicator for the lithology change with true vertical depth. Therefore, it is highly recommended to use the output relationships to predict porosity, bulk density and permeability of the similar reservoir type utilizing the most recent seismic data.

Keywords: conventional core analysis (porosity, permeability bulk density) data, VS wave and P-wave velocities, shallow carbonate reservoir in D/J field

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Authors: Rana Sawaya, Jalal Halwani, Isam Bashour, Nada Nehme

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Mismanagement of municipal solid wastes in Lebanon might lead to serious environmental problems, especially that a big portion of mixed wastes including putrescible is transferred to Naameh landfill. One of the consequences of municipal solid waste deposition is the production of landfill leachate, which if unproperly treated will threaten the main crucial matrices such as soil, water, and air. The main aim of this one of a kind study is to assess the risk posed to groundwater as a result of leachate infiltration on off-site wells especially after stoppage of Naameh landfill's operation end of the year 2016 and initiation of the capping process which is still ongoing and will be finalized in December 2019. For this purpose, nine representative points around the landfill were selected to undergo physicochemical and microbial analysis on a seasonal basis (every three months). The study extended from the year 2014 until the end of the year 2016 (closure of Naameh landfill). The preliminary data obtained are statistically analyzed using the Statistical Package for Social Sciences (SPSS) and was found in conformity with international and Lebanese norms. Thus, the study will be extended an additional year, especially after the finalization of capping and the results obtained, will enable us to propose new techniques and tools (treatment systems) in water resources management depending on the direction of its usage (domestic, irrigation, drinking).

Keywords: contamination, groundwater, leachate, Lebanon, solid waste

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Authors: Josef Brychta, Jiri Kratochvil, Marek Pagac

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The group of progressive cutting materials can include non-traditional, emerging and less-used materials that can be an efficient use of cutting their lead to a quantum leap in the field of machining. This is essentially a “superhard” materials (STM) based on polycrystalline diamond (PCD) and polycrystalline cubic boron nitride (PCBN) cutting performance ceramics and development is constantly "perfecting" fine coated cemented carbides. The latter cutting materials are broken down by two parameters, toughness and hardness. A variation of alloying elements is always possible to improve only one of each parameter. Reducing the size of the core on the other hand doing achieves "contradictory" properties, namely to increase both hardness and toughness.

Keywords: grained cutting materials difficult to machine materials, optimum utilization, mechanic, manufacturing

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Authors: Agoubi Belgacem, Adel Kharroubi

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Geothermal groundwater is the main water source to supply various sectors in El Hamma city, southeastern Tunisia. This region was long the destination of thousands of people from Tunisia and neighboring countries for care and bathing. The main objective of this study is to understand the groundwater mineralization origins and factors that control. The second goal is the appraisal of radon in geothermal groundwater in the study area. For this aim, geothermal groundwater was sampled and collected from different locations (thermal baths and deep wells). Physical parameters were measured and major ions were analyzed. Results reveal three water types. The water first type has Na-Mg-Ca-SO4-Cl facies and T>55°C. The second water type dominated by Na-Ca-Cl-SO4 facies with a temperature < 45 °C. However the third water type is dominated by Ca-SO4-Na-Cl-Mg. The three water types may be controlled by depth and geology. The first represent groundwater from deep aquifer (lower cretaceous), the second type was the shallow aquifer and the first is mixed water from deep and shallow water with a temperature ranging from 45 to 55°C. Measured Radon shows that shallow aquifer has a higher 222Rn concentration (677 to 2903 Bq.m-3) than deep water (203 to 1100 Bq.m-3). R-222 in El Hamma thermal aquifer was controlled by structures, porosity and permeability of aquifers. Geostatistical analyses of hydrogeological data and radon activities confirm the vertical flow and communication between deep and shallow aquifers through vertical faults system.

Keywords: Radon-222, geothermal, water, environment, Tunisia

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Authors: Syed Bilawal Ali Shah

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The investigation of the hydrocarbon source rock potential of Eocene-Paleocene formations of Potwar Basin, part of Upper Indus Basin Pakistan, was done using geochemical and petrological techniques. Analysis was performed on forty-five core-cutting samples from two wells. The sequences analysed are Sakesar, Lockhart and Patala formations of Potwar Basin. Patala Formation is one of Potwar Basin's major petroleum-bearing source rocks. The Lockhart Formation samples VR (%Ro) and Tmax data indicate that the formation is early mature to immature for petroleum generation for hydrocarbon generation; samples from the Patala and Sakesar formations, however, have a peak oil generation window and an early maturity (oil window). With 3.37 weight percent mean TOC and HI levels up to 498 mg HC/g TOC, the source rock characteristics of the Sakesar and Patala formations generally exhibit good to very strong petroleum generative potential. The majority of sediments representing Lockhart Formation have 1.5 wt.% mean TOC having fair to good potential with HI values ranging between 203-498 mg HC/g TOC. 1. The analysed sediments of all formations possess primarily mixed Type II/III and Type III kerogen. Analysed sediments indicate that both the Sakesar and Patala formations can possess good oil-generation potential and may act as an oil source rock in the Potwar Basin.

Keywords: Potwar Basin, Patala Shale, Rock-Eval pyrolysis, Indus Basin, VR %Ro

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Authors: Hamidreza Fazlollahi

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The Re ́nyi entropy comprises a group of data estimates that sums up the well-known Shannon entropy, acquiring a considerable lot of its properties. It appears as unqualified and restrictive entropy, relative entropy, or common data, and has found numerous applications in information theory. In the Re ́nyi’s argument, the area law of the black hole entropy plays a significant role. However, the total entropy can be modified by some quantum effects, motivated by the randomness of a system. In this note, by employing this modified entropy relation, we have derived corrections to Friedmann equations. Taking this entropy associated with the apparent horizon of the Friedmann-Robertson-Walker Universe and assuming the first law of thermodynamics, dE=T_A (dS)_A+WdV, satisfies the apparent horizon, we have reconsidered expanding Universe. Also, the second thermodynamics law has been examined.

Keywords: Friedmann equations, dark energy, first law of thermodynamics, Reyni entropy

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Authors: Eunae Lee, Oh-Kuen Kwon, Ki-Sub Kim, Jeong Won Kang

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We investigated the dynamic properties of graphene-nanoribbon (GNR) memory encapsulating graphene-nanoflake (GNF) shuttle in the potential to be applicable as a non-volatile random access memory via molecular dynamics simulations. This work explicitly demonstrates that the GNR encapsulating the GNF shuttle can be applied to nonvolatile memory. The potential well was originated by the increase of the attractive vdW energy between the GNRs when the GNF approached the edges of the GNRs. So the bistable positions were located near the edges of the GNRs. Such a nanoelectromechanical non-volatile memory based on graphene is also applicable to the development of switches, sensors, and quantum computing.

Keywords: graphene nanoribbon, graphene nanoflake, shuttle memory, molecular dynamics

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Authors: Guillermo E. Quintero, Edwin G. Perez, Oriel Sanchez, Christian Espinosa-Bustos, Denis Fuentealba, Margarita E. Aliaga

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Bisulfite ion (HSO3-) has been used as a preservative in food, drinks, and medication. However, it is well-known that HSO3- can cause health problems like asthma and allergic reactions in people. Due to the above, the development of analytical methods for detecting this ion has gained great interest. In line with the above, the current use of colorimetric and/or fluorescent probes as a detection technique has acquired great relevance due to their high sensitivity and accuracy. In this context, 2-quinolinone derivatives have been found to possess promising activity as antiviral agents, sensitizers in solar cells, antifungals, antioxidants, and sensors. In particular, 7-(diethylamino)-2-quinolinone derivatives have attracted attention in recent years since their suitable photophysical properties become promising fluorescent probes. In Addition, there is evidence that photophysical properties and reactivity can be affected by the study medium, such as micellar media. Based on the above background, 7-(diethylamino)-2-quinolinone derivatives based chalcone will be able to be incorporated into a cationic micellar environment (Cetyltrimethylammonium bromide, CTAB). Furthermore, the supramolecular control induced by the micellar environment will increase the reactivity of these derivatives towards nucleophilic analytes such as HSO3- (Michael-type addition reaction), leading to the generation of new colorimetric and/or fluorescent probes. In the present study, two derivatives of 7-(diethylamino)-2-quinolinone based chalcone DQD1-2 were synthesized according to the method reported by the literature. These derivatives were structurally characterized by 1H, 13C NMR, and HRMS-ESI. In addition, UV-VIS and fluorescence studies determined absorption bands near 450 nm, emission bands near 600 nm, fluorescence quantum yields near 0.01, and fluorescence lifetimes of 5 ps. In line with the foregoing, these photophysical properties aforementioned were improved in the presence of a cationic micellar medium using CTAB thanks to the formation of adducts presenting association constants of the order of 2,5x105 M-1, increasing the quantum yields to 0.12 and the fluorescence lifetimes corresponding to two lifetimes near to 120 and 400 ps for DQD1 and DQD2. Besides, thanks to the presence of the micellar medium, the reactivity of these derivatives with nucleophilic analytes, such as HSO3-, was increased. This was achieved through kinetic studies, which demonstrated an increase in the bimolecular rate constants in the presence of a micellar medium. Finally, probe DQD1 was chosen as the best sensor since it was assessed to detect HSO3- with excellent results.

Keywords: bisulfite detection, cationic micelle, colorimetric probes, quinolinone derivatives

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Authors: Intan Purnama Sari, Fitri Damayanti, Nabiila Yumna Ghina

Abstract:

Kliwonan, Sragen is a famous central batik industry village. In the process of the industry, women are placed into the central role but marginalized in economic mode. Women have the double burden on domestic sector and public sector (work as craftsmen batik). The existence of the batik industry bring on issues related to the pollution of water resources as a result of waste water with the marginalized of women. This research aims to examine the relevance of the pollution of the water from the well in Kliwonan with women as the biggest role holders through ecofeminism perspective. To examine these aspects then made observations, documentation, and interview against women batik craftsmen. The results of the study showed that the wells as sources of water to the inhabitants of contaminated because the liquid waste water batik industry. The impact of women must buy clean water each month to meet the needs of the household water with the reward that is obtained from the result of labor as much as Rp 12,000 per day. It proves the marginalized women on economic mode. Based on the results of research done, it can be concluded that the required environmental planning to promote how women do the rescue environment. The implementation requires kelor (Moringa oleifera seeds) as such as natural coagulants of sources of water-saving and easy to use.

Keywords: well water pollution, ecofeminism, environmental planning, Moringa oleifera

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Authors: Salah Menouar, Sara Hassoul

Abstract:

The dynamic of time-dependent three coupled oscillators is studied through an approach based on decoupling of them using the unitary transformation method. From a first unitary transformation, the Hamiltonian of the complicated original system is transformed to an equal but a simple one associated with the three coupled oscillators of which masses are unity. Finally, we diagonalize the matrix representation of the transformed hamiltonian by using a unitary matrix. The diagonalized Hamiltonian is just the same as the Hamiltonian of three simple oscillators. Through these procedures, the coupled oscillatory subsystems are completely decoupled. From this uncouplement, we can develop complete dynamics of the whole system in an easy way by just examining each oscillator independently. Such a development of the mechanical theory can be done regardless of the complication of the parameters' variations.

Keywords: schrödinger equation, hamiltonian, time-dependent three coupled oscillators, unitary transformation

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Authors: Feng Wang, Vladislav Vasilyev

Abstract:

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

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

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Authors: Tapas Acharya, Monalisa Mitra

Abstract:

Overlay modeling is the most widely used conventional analysis for spatial decision support system. Overlay modeling requires a set of themes with different weightage computed in varied manners, which gives a resultant input for further integrated analysis. In spite of the popularity and most widely used technique; it gives inconsistent and erroneous results for similar inputs while processed in various GIS overlay techniques. This study is an attempt to compare and analyse the differences in the outputs of different overlay methods using GIS platform with same set of themes of the Precambrian metamorphic to obtain groundwater prospecting in Precambrian metamorphic rocks. The objective of the study is to emphasize the most suitable overlay method for groundwater prospecting in older Precambrian metamorphics. Seven input thematic layers like slope, Digital Elevation Model (DEM), soil thickness, lineament intersection density, average groundwater table fluctuation, stream density and lithology have been used in the spatial overlay models of fuzzy overlay, weighted overlay and weighted sum overlay methods to yield the suitable groundwater prospective zones. Spatial concurrence analysis with high yielding wells of the study area and the statistical comparative studies among the outputs of various overlay models using RStudio reveal that the Weighted Overlay model is the most efficient GIS overlay model to delineate the groundwater prospecting zones in the Precambrian metamorphic rocks.

Keywords: fuzzy overlay, GIS overlay model, groundwater prospecting, Precambrian metamorphics, weighted overlay, weighted sum overlay

Procedia PDF Downloads 121