Search results for: homo energy mismatch

Authors: Martin C. Eze, Gao Min

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Lithium bis(trifluoromethanesulfonyl)imide (Li-TFSI) dopant is beneficial in improving the properties of 2,2′,7,7′-Tetrakis (N, N-di-p-methoxyphenylamino)-9,9′-spiro-bifluorene (Spiro-OMETAD) transport layer used in perovskite solar cells (PSCs). Properties such as electrical conductivity, band energy mismatch, and refractive index of Spiro-OMETAD layers are believed to play key roles in PSCs performance but only the dependence of electrical conductivity on Li-TFSI doping has been extensively studied. In this work, the effect of Li-TFSI doping level on highest occupied molecular orbital (HOMO) energy, electrical conductivity, and refractive index of Spiro-OMETAD film and PSC performance was demonstrated. The Spiro-OMETAD films were spin-coated at 4000 rpm for 30 seconds from solutions containing 73.4 mM of Spiro-OMeTAD, 23.6 mM of 4-tert-butylpyridine, 7.6 mM of tris(2-(1H-pyrazol-1-yl)-4-tert-butylpyridine) cobalt(III) tri[bis(trifluoromethane) sulfonimide] (FK209) dopant and Li-TFSI dopant varying from 37 to 62 mM in 1 ml of chlorobenzene. From ultraviolet photoelectron spectroscopy (UPS), ellipsometry, and 4-probe studies, the results show that films deposition from Spiro-OMETAD solution doped with 40 mM of Li-TFSI shows the highest electrical conductivity of 6.35×10-6 S/cm, the refractive index of 1.87 at 632.32 nm, HOMO energy of -5.22 eV and the lowest HOMO energy mismatch of 0.21 eV compared to HOMO energy of perovskite layer. The PSCs fabricated show the best power conversion efficiency, open-circuit voltage, and fill factor of 17.10 %, 1.1 V, and 70.12%, respectively, for devices based on Spiro-OMETAD solution doped with 40 mM of Li-TFSI. This study demonstrates that the optimum Spiro-OMETAD/ Li-TFSI doping ratio of 1.84 is the optimum doping level for Spiro-OMETAD layer preparation.

Keywords: electrical conductivity, homo energy mismatch, lithium bis(trifluoromethanesulfonyl)imide, power conversion efficiency, refractive index

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Authors: Iyad M. Muslih, Yehya Abdellatif, Sara Qutishat

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Renewable energy and in particular solar photovoltaic energy is emerging as a reasonable power generation source. The intermittent and unpredictable nature of solar energy can represent a serious challenge to the utility grids, specifically at relatively high penetration. To minimize the impact of PV power systems on the grid, self-consumption is encouraged. Self-consumption can be improved by matching the PV power generation with the electrical load consumption profile. This study will focus in studying different load profiles and comparing them to typical solar PV power generation at the selected sites with the purpose of analyzing the mismatch in consumption load profile for different users; residential, commercial, and industrial versus the solar photovoltaic output generation. The PV array orientation can be adjusted to reduce the mismatch effects. The orientation shift produces a corresponding shift in the energy production curve. This shift has a little effect on the mismatch for residential loads due to the fact the peak load occurs at night due to lighting loads. This minor gain does not justify the power production loss associated with the orientation shift. The orientation shift for both commercial and industrial cases lead to valuable decrease in the mismatch effects. Such a design is worth considering for reducing grid penetration. Furthermore, the proposed orientation shift yielded better results during the summer time due to the extended daylight hours.

Keywords: grid impact, HOMER, power mismatch, solar PV energy

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Authors: Anuja Askhedkar, G. H. Agrawal, Madhu Gudgunti

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Direct Charge Transfer Switched Capacitor (DCT-SC) DAC is the internal DAC used in Delta-Sigma (∆∑) DAC which works on Over-Sampling concept. The Switched Capacitor DAC mainly suffers from mismatch among capacitors. Mismatch among capacitors in DAC, causes non linearity between output and input. Dynamic Element Matching (DEM) technique is used to match the capacitors. According to element selection logic there are many types. In this paper, Data Weighted Averaging (DWA) technique is used for mismatch shaping. In this paper, the 4 bit DCT-SC-DAC with DWA-DEM technique is implemented using WINSPICE simulation software in 180nm CMOS technology. DNL for DAC with DWA is ±0.03 LSB and INL is ± 0.02LSB.

Keywords: ∑-Δ DAC, DCT-SC-DAC, mismatch shaping, DWA, DEM

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Authors: Yisau Adelaja Odusote, Olakanmi Felix Akinto

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

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

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Authors: 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: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: Fulwah Alqahtani, Jafar Mahdavi, Lee Weldon, Nick Holliday, Dlawer Ala'Aldeen

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There are two isoforms of laminin receptor; monomeric 37 kDa laminin receptor precursor (37 LRP) and mature 67 kDa laminin receptor (67 LR). The relationship between the 67 LR and its precursor 37 LRP is not completely understood, but previous observations have suggested that 37 LRP can undergo homo- and/or hetero- dimerization with Galectin-3 (Gal-3) to form mature 67 LR. Gal-3 is the only member of the chimera-type group of galectins, and has one C-terminal carbohydrate recognition domain (CRD) that is responsible for binding the ß-galactoside moieties of mono- or oligosaccharides on several host and microbial molecules. The aim of this work was to investigate homo- and hetero-dimerization among the 37 LRP and Gal-3 to form mature 67 LR in mammalian cells using bimolecular fluorescence complementation (BiFC).

Keywords: 37 LRP, 67 LR, Gal-3, BiFC

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Authors: Ankit Kargeti, Ravikant Shrivastav, Tabish Rasheed

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The electronic structure calculation for the nanoclusters of AsSiTeB/SiAsBTe quaternary semiconductor alloy belonging to the III-V Group elements was performed. Motivation for this research work was to look for accurate electronic and geometric data of small nanoclusters of AsSiTeB/SiAsBTe in the gaseous form. The two clusters, one in the linear form and the other in the bent form, were studied under the framework of Density Functional Theory (DFT) using the B3LYP functional and LANL2DZ basis set with the software packaged Gaussian 16. We have discussed the Optimized Energy, Frontier Orbital Energy Gap in terms of HOMO-LUMO, Dipole Moment, Ionization Potential, Electron Affinity, Binding Energy, Embedding Energy, Density of States (DoS) spectrum for both structures. The important findings of the predicted nanostructures are that these structures have wide band gap energy, where linear structure has band gap energy (Eg) value is 2.375 eV and bent structure (Eg) value is 2.778 eV. Therefore, these structures can be utilized as wide band gap semiconductors. These structures have high electron affinity value of 4.259 eV for the linear structure and electron affinity value of 3.387 eV for the bent structure form. It shows that electron acceptor capability is high for both forms. The widely known application of these compounds is in the light emitting diodes due to their wide band gap nature.

Keywords: density functional theory, DFT, density functional theory, nanostructures, HOMO-LUMO, density of states

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Authors: Soumaya Gharssallah Falhi, Houda Kohli Kallel

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This article explores the emergence of prehistoric art within the Homo Sapiens species, highlighting their innovative and pioneering characteristics. It investigates the cultural, artistic, and technological advancements that define this era, aiming to understand the importance of prehistoric art in illuminating the nature of early Homo Sapiens as cultural pioneers. The study employs a qualitative approach, analyzing the connection between prehistoric art and tribal cultures to gain insights into ancient societies. By examining various theories and perspectives on art creation during this period, the research underscores the transformative impact of artistic expression on societal development. Findings reveal that prehistoric art played a significant role in portraying Homo Sapiens as innovative beings, showcasing advancements in cultural, artistic, and technological domains. It emphasizes the enduring legacy of ancient art forms in shaping modern societal norms and values. Through data gathered from archaeological findings, literary sources, and expert opinions, the study contributes to the theoretical understanding of prehistoric art as a reflection of early human societies' mindset and way of life. Overall, this research highlights the pivotal role of prehistoric art in cultural evolution and emphasizes its relevance in contemporary understandings of human creativity and progress.

Keywords: Homo sapiens, prehistoric art, cave art, the old stone age (paleolithic era)

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Authors: Daijun Chen

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Affordable housing is subsidized by the government to meet the housing demand of low and middle-income urban residents in the process of urbanization and to alleviate the housing inequality caused by market-based housing reforms. It is a recognized fact that the living conditions of the insured have been improved while constructing the subsidized housing. However, the choice of affordable housing is mostly in the suburbs, where the surrounding urban functions and infrastructure are incomplete, resulting in the spatial mismatch of "jobs-housing" in affordable housing. The main reason for this problem is that the residents of affordable housing are more sensitive to the spatial location of their residence, but their selectivity and controllability to the housing location are relatively weak, which leads to higher commuting costs. Their real cost of living has not been effectively reduced. In this regard, 92 subsidized housing communities in Nanjing, China, are selected as the research sample in this paper. The residents of the affordable housing and their commuting Spatio-temporal behavior characteristics are identified based on the LBS (location-based service) data. Based on the spatial mismatch theory, spatial mismatch indicators such as commuting distance and commuting time are established to measure the spatial mismatch degree of subsidized housing in different districts of Nanjing. Furthermore, the geographically weighted regression model is used to analyze the influencing factors of the spatial mismatch of affordable housing in terms of the provision of employment opportunities, traffic accessibility and supporting service facilities by using spatial, functional and other multi-source Spatio-temporal big data. The results show that the spatial mismatch of affordable housing in Nanjing generally presents a "concentric circle" pattern of decreasing from the central urban area to the periphery. The factors affecting the spatial mismatch of affordable housing in different spatial zones are different. The main reasons are the number of enterprises within 1 km of the affordable housing district and the shortest distance to the subway station. And the low spatial mismatch is due to the diversity of services and facilities. Based on this, a spatial optimization strategy for different levels of spatial mismatch in subsidized housing is proposed. And feasible suggestions for the later site selection of subsidized housing are also provided. It hopes to avoid or mitigate the impact of "spatial mismatch," promote the "spatial adaptation" of "jobs-housing," and truly improve the overall welfare level of affordable housing residents.

Keywords: affordable housing, spatial mismatch, commuting characteristics, spatial adaptation, welfare benefits

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Authors: Sherif Keddis, Mohamed Azzam, Norbert Schwesinger

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Harvesting mechanical energy from footsteps or other impacts is a possibility to enable wireless autonomous sensor nodes. These can be used for a highly efficient control of connected devices such as lights, security systems, air conditioning systems or other smart home applications. They can also be used for accurate location or occupancy monitoring. Converting the mechanical energy into useful electrical energy can be achieved using the piezoelectric effect offering simple harvesting setups and low deflections. The challenge facing piezoelectric transducers is the achievable amount of energy per impact in the lower mJ range and the management of such low energies. Simple setups for energy extraction such as a full wave bridge connected directly to a capacitor are problematic due to the mismatch between high impedance sources and low impedance storage elements. Efficient energy circuits for piezoelectric harvesters are commonly designed for vibration harvesters and require periodic input energies with predictable frequencies. Due to the sporadic nature of impact harvesters, such circuits are not well suited. This paper presents a self-powered circuit that avoids the impedance mismatch during energy extraction by disconnecting the load until the source reaches its charge peak. The switch is implemented with passive components and works independent from the input frequency. Therefore, this circuit is suited for impact harvesting and sporadic inputs. For the same input energy, this circuit stores 150% of the energy in comparison to a directly connected capacitor to a bridge rectifier. The total efficiency, defined as the ratio of stored energy on a capacitor to available energy measured across a matched resistive load, is 63%. Although the resulting energy is already sufficient to power certain autonomous applications, further optimization of the circuit are still under investigation in order to improve the overall efficiency.

Keywords: autonomous sensors, circuit design, energy harvesting, energy management, impact harvester, piezoelectricity

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Authors: Courtney Manthey-Pierce, Anna Warrener

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Polycystic ovarian syndrome (PCOS) is the most common endocrine disruptive disorder in females. PCOS is primarily characterized by polycystic ovaries, anovulation, hirsutism, insulin resistance, and hyperandrogenism. Despite negative reproductive consequences for females from anovulation and endocrine dysfunction, genes associated with the pathogenesis of PCOS are highly hereditable (h2 = 0.72). An evolutionary mismatch occurs when a trait that evolved in one environment has become maladaptive in another environment. The idea that PCOS is an evolutionary mismatch disease has been promoted by several researchers. Each trait of the resulting PCOS phenotype should be investigated individually in order to demonstrate an evolutionary mismatch. Hyperandrogenism is often regarded as the main characteristic of PCOS Hyperandrogenism may have aided with conception in older females, increased bone mineral density, and supported prolonged breastfeeding in nutritionally distressed populations. Because of the high prevalence of PCOS in the modern world, approximately 6%, it is often argued that PCOS emerged in an ancestral population prior to the migration out of Africa approximately 200,000 years ago. This environment would be characterized by sporadic periods of nutrition deficit and resource hardships as the climate began changing. Presently, modern society is characterized by obesity and sedentary lifestyles. The prevalence of obesity renders hyperandrogenism PCOS useless as there are no periods of nutritional distress requiring androgens for increased reproductive rates. In an ancestral environment, hyperandrogenism would likely lead to sporadic anovulation and mild secondary symptoms, however high levels of androgens in a modern environment led to prolonged if not permanent infertility and excessive secondary problems. Thus, hyperandrogenism related to PCOS appears to meet evolutionary mismatch criteria. Seen in this light, PCOS may be effectively treated as a probably evolutionary mismatch.

Keywords: evolutionary mismatch, heritability, hyperandrogenism, mismatch disorder

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Authors: Bolormaa Dalanbayar, Batsaikhan Ulaankhuu, Bayarmaa Tsogtbaatar

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In this study, we surveyed employers and students to identify compliance between employers' needs and student self-assessment of skills. Employers' survey consisted of fifteen questions to determine employers' assessment of the knowledge and skills of graduates in heavy equipment repairer's programs from four TVET schools. We also compared a survey questionnaire with Liebherr brands' job duty requirements, which determines the training needs and qualification level of their new workers. The study shows more than 76% of employers assessed professional knowledge as sufficient, more than 47% of employers assessed vocational skills as sufficient and more than 43% of employers rated attitudes as sufficient. Therefore, we can state there is a skill mismatch between the employer's assessment and students' self-assessment.

Keywords: skill mismatch, employers needs, competence-based curriculum

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Authors: Martin Juckel

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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

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Authors: Maziar Noei

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Adsorption of a boron nitride nanotube (BNNT) was examined toward ethylacetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethylacetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used for ethylacetylene sensors.

Keywords: sensor, nanotube, DFT, ethylacetylene

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Authors: Maziar Noei

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Calculation showed that when the nanosheet is doped by Si, the adsorption energy is about -85.62 to -87.43kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanosheet is a suitable adsorbent for cyanogen and can be used in separation processes cyanogen. It seems that nanosheet (BNNS) is a suitable semiconductor after doping. The doped BNNS in the presence of cyanogens (C2N2) an electrical signal is generating directly and, therefore, can potentially be used for cyanogen sensors.

Keywords: nanosheet, DFT, cyanogen, sensors

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Authors: Bhupinder Kaur, O. P. Pandey

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An automobile industry is using variety of materials for better comfort and utility. The present work describes the details of failure analysis done for windshield glass of a four-wheeler class. The failure occurred in two different models of the heavy duty class of four wheelers, which analysed separately. The company reported that the failure has occurred only in their rear windshield when vehicles parked under shade for several days. These glasses were characterised by dilatometer, differential thermal analyzer, and X-ray diffraction. The glasses were further investigated under scanning electron microscope with energy dispersive X-ray spectroscopy and X-ray dot mapping. The microstructural analysis of the glasses done at the surface as well as at the fractured area indicates that carbon as an impurity got segregated as banded structure throughout the glass. Since carbon absorbs higher heat, it causes thermal mismatch to the entire glass system, and glass shattered down. In this work, the details of sequential analysis done to predict the cause of failure are present.

Keywords: failure, windshield, thermal mismatch, carbon

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: Salem El-Tohami Ashoor

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A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: vanadium (IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Oyku Yenen

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The notion of biopolitics, as studied by such intellectuals as Foucault, Agamben, and Negri, is an important guide for comprehending the current understanding of politics. While Foucault evaluates biopolitics as a survival policy, Giorgio Agamben, German legist, identifies the theory with death. Agamben claims the fact we can all considered to be homo sacer who are abandoned by the law, left in the field of exception, and whose killing does not require punishment. Agamben defines the person who is tried by the public for committing a crime but is not allowed to be sacrificed and whose killing is not considered a crime, as 'homo sacer'. This study analyzes how the concept of 'homo sacer' is made visible in TV series such as Çemberimde Gül Oya (Cagan Irmak, 2005-2005), Hatırla Sevgili (Ummu Burhan, 2006-2008), Bu Kalp Seni Unutur Mu? (Aydin Bulut, 2009-1010) all of which portray the period Turkey's 1980 military coup, within the framework of Agamben's thoughts and notions about biopolitics. When the main plots of these abovementioned TV series, which constitute the universe of this study, are scrutinized closely, they lay out the understanding of politics that has existed throughout history and prevails today. Although there is a large number of TV series on the coup of 1980, these three series are the only main productions that specifically focused on the event itself. Our final analysis will reveal that the concepts of homo sacer, bare life, exception, camp have been embodied in different ways in these three series. In these three series, which all deal with similar subjects using differing perspectives, the dominant understanding of politics is clearly conveyed to the audience. In all three series, the reigning power always decides on the exceptions, those who will live, those who will die, and those who will be ignored by law. Such characters as Mehmet, Sinan, Yıldız, Deniz, Defne, all of which we come across in these series, are on trial as a criminals of thought and are subjected to various forms of torture while isolated in an area where they are virtually deprived of law. Their citizenship rights are revoked. All of them are left alone with their bare lives (zoe).

Keywords: bare life, biopolitics, homo sacer, sovereign power, state of exception

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Authors: Abul Kayum Zarzis Alam

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Death is not a terminal; it is just a junction. From Agamas to Vedas, from Buddhism to Judaism, all the major scriptures and religions of the world always do converge to this hypothesis of death. Death is the ultimate catastrophe of life and it is the genesis of every religion on this Earth. Several hundred thousand years ago, the Homo Sapiens in Paleolithic age introduced the notion of religion on this Earth in its most primitive form just to escape from death and natural catastrophes through their belief in supernatural things which created the sense of superstition among the Homo Sapiens which has only increased over time. This sense of superstition and belief in supernatural things are building blocks of religion. Religion is like entropy, a degree of disorder. Entropy for an irreversible system like our own Universe always increases. Same is happening to our human civilization where the disorder had been increasing over time. The degree of this disorder of human civilization is religion divides and conquers over the human civilization of Earth. Religion is the human entropy which had been governing and will govern us. Just like entropy, religion is also an essential intrinsic property of the system which makes the system evolved. We have to optimize this ambivalence of the human entropy to make our civilization an inclusive and sustainable one.

Keywords: death, earth, entropy, Homo sapiens, religion and human entropy

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Authors: Ferid Hammami

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The molecular geometries of the possible conformations of pyruvic acid-water complexes (PA-(H₂O)ₙ = 1- 4) have been fully optimized at DFT/B3LYP/6-311G ++ (d, p) levels of calculation. Among several optimized molecular clusters, the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule are presented in this paper. Apposite topological and geometrical parameters are considered as primary indicators of H-bond strength. Atoms in molecules (AIM) analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O-H...O and C-H...O hydrogen bonds. In large clusters, classical O-H...O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. The electrostatic potential energy map (MEP) and the HOMO-LUMO molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital) analysis has been performed for all considered complexes.

Keywords: pyruvic acid, PA-water complex, hydrogen bonding, DFT, AIM, MEP, HOMO-LUMO

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Authors: Salem El-Tohami Ashoor

Abstract:

Here we show that the reduction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, this was optimization by using density functional theory (DFT) and then was comparing with experimental data, also other possibility of Cp interacted with ion metal were tested like η1 ,η2 ,η3 and η4 under optimization system. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP ( Becke)( Lee–Yang–Parr ) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of chromium cyclopentadienyl. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium(III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Margaret Boone Rappaport, Christopher J. Corbally

Abstract:

The ancient ape ancestral population from which living great ape and human species evolved had demographic features affecting their evolution. The population was large, had great genetic variability, and natural selection was effective at honing adaptations. The emerging populations of chimpanzees and humans were affected more by founder effects and genetic drift because they were smaller. Natural selection did not disappear, but it was not as strong. Consequences of the 'population crash' and the human effective population size are introduced briefly. The history of the ancient apes is written in the genomes of living humans and great apes. The expansion of the brain began before the human line emerged. Coalescence times for some genes are very old – up to several million years, long before Homo sapiens. The mismatch between gene trees and species trees highlights the anthropoid speciation processes, and gives the human genome history a fuzzy, probabilistic quality. However, it suggests traits that might form a foundation for capacities emerging later. A theoretical model is presented in which the genomes of early ape populations provide the substructure for the emergence of religious capacity later on the human line. The model does not search for religion, but its foundations. It suggests a course by which an evolutionary line that began with prosimians eventually produced a human species with biologically based religious capacity. The model of the sequential emergence of religious capacity relies on cognitive science, neuroscience, paleoneurology, primate field studies, cognitive archaeology, genomics, and population genetics. And, it emphasizes five trait types: (1) Documented, positive selection of sensory capabilities on the human line may have favored survival, but also eventually enriched human religious experience. (2) The bonobo model suggests a possible down-regulation of aggression and increase in tolerance while feeding, as well as paedomorphism – but, in a human species that remains cognitively sharp (unlike the bonobo). The two species emerged from the same ancient ape population, so it is logical to search for shared traits. (3) An up-regulation of emotional sensitivity and compassion seems to have occurred on the human line. This finds support in modern genetic studies. (4) The authors’ published model of morality's emergence in Homo erectus encompasses a cognitively based, decision-making capacity that was hypothetically overtaken, in part, by religious capacity. Together, they produced a strong, variable, biocultural capability to support human sociability. (5) The full flowering of human religious capacity came with the parietal expansion and smaller face (klinorhynchy) found only in Homo sapiens. Details from paleoneurology suggest the stage was set for human theologies. Larger parietal lobes allowed humans to imagine inner spaces, processes, and beings, and, with the frontal lobe, led to the first theologies composed of structured and integrated theories of the relationships between humans and the supernatural. The model leads to the evolution of a small population of African hominins that was ready to emerge with religious capacity when the species Homo sapiens evolved two hundred thousand years ago. By 50-60,000 years ago, when human ancestors left Africa, they were fully enabled.

Keywords: genetic drift, genomics, parietal expansion, religious capacity

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Authors: Abdi Djamila, Haffar Hichem

Abstract:

The poly methylene bleu (PMB) has been successfully electro deposited on fluorine doped tin oxide (FTO) conducting glass as substrate. Its optical, electrical and photoelectrochemical characterizations have been carried out in order to show the performances of such polymer. The deposited film shows a good electric conductivity which is well confirmed by the low gap value determinated optically by UV–vis spectroscopy. Like all polymers the PMB presents an absorption difference in the visible range function of the polarization potential, it is expressed by the strong conjugation at oxidized state but is weakened with leucoform formation at reduced state. The electrochemical analysis of the films permit to show the cyclic voltamperogram with the anodic oxidation and cathodic reduction states of the polymer and to locate the corresponding energy levels HOMO and LUMO of this later. The electrochemical impedance spectroscopy permit to see the conductive character of such film and to calculate important parameters as Rtc and CPE. The study of the photoelectro activity of our polymer shows that under exposure to intermittent light source this later exhibit important photocurrents which enables it to be used in photo organic ells.

Keywords: polymethylene blue, electropolymerization, homo-lumo, photocurrents

Procedia PDF Downloads 271

Authors: Vartan Ahrens Kayayan, Mattias Gustafsson, Erik Dotzauer

Abstract:

The European Union is introducing the positive energy district concept, which has the goal to reduce overall carbon dioxide emissions. Other studies have already mapped the make-up of such districts, and reviewed their definitions and where they are positioned. The Swedish energy system is unique compared to others in Europe, due to the implementation of low-carbon electricity and heat energy sources and high uptake of district heating. The goal for this paper is to start the discussion about how the concept of positive energy districts can best be applied to the Swedish context and meet their mitigation goals. To explore how these differences impact the formation of positive energy districts, two cases were analyzed for their methods and how these integrate into the Swedish energy system: a district in Uppsala with a focus on energy and another in Helsingborg with a focus on climate. The case in Uppsala uses primary energy calculations which can be critisied but take a virtual border that allows for its surrounding system to be considered. The district in Helsingborg has a complex methodology for considering the life cycle emissions of the neighborhood. It is successful in considering the energy balance on a monthly basis, but it can be problematized in terms of creating sub-optimized systems due to setting tight geographical constraints. The discussion of shaping the definitions and methodologies for positive energy districts is taking place in Europe and Sweden. We identify three pitfalls that must be avoided so that positive energy districts meet their mitigation goals in the Swedish context. The goal of pushing out fossil fuels is not relevant in the current energy system, the mismatch between summer electricity production and winter energy demands should be addressed, and further implementations should consider collaboration with the established district heating grid.

Keywords: positive energy districts, energy system, renewable energy, European Union

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Authors: S. Ghammamy, M. Mirzaabdollahiha

Abstract:

Quantum mechanical calculations of energies, geometries, and vibrational wavenumbers of fluorous 1,3-dion compounds are carried out using density functional theory (DFT/B3LYP) method with LANL2DZ basis sets. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. The thermodynamic functions of fluorous 1,3-dion compounds have been performed at B3LYP/LANL2DZ basis sets. The theoretical spectrograms for F NMR spectra of fluorous 1,3-dion compounds have also been constructed. The F NMR nuclear shieldings of fluoride ligands in fluorous 1,3-dion compounds have been studied quantum chemical.

Keywords: density function theory, natural bond orbital, HOMO, LOMO, fluorous

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Authors: G. Balakrishnan

Abstract:

Stereo Correspondence plays a major role in estimation of distance of an object from the stereo camera pair for various applications. In this paper, a stereo correspondence algorithm based on block-matching technique is presented. Initially, an energy matrix is calculated for every disparity obtained using modified Sum of Absolute Difference (SAD). Higher energy matrix errors are removed by using threshold value in order to reduce the mismatch errors. A smoothening filter is applied to eliminate unreliable disparity estimate across the object boundaries. The purpose is to improve the reliability of calculation of disparity map. The experimental results obtained shows that the final depth map produce better results and can be used to all the applications using stereo cameras.

Keywords: stereo matching, filters, energy matrix, disparity

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Authors: Hyehyeon Lee, Jiwon Yu, Juwon Kim, Raquel Kristina Leoni Tumiar, Taewon Kim, Juae Kim, Hongsuk Suh

Abstract:

Photovoltaics, which have many advantages in cost, easy processing, and light-weight, have attracted attention. We synthesized pyrimidine-based conjugated polymers with 2-{4-[4,6-bis-(4-hexyl-thiophen-2-yl)-pyrimidin-2-yl]-phenyl}-thiazolo[5,4-b]pyridine (pPTP) which have an ability of powerful electron withdrawing and introduced into the PSCs. By Stille polymerization, we designed the conjugated polymers, pPTPBDT-12, pPTPBDT-EH, pPTPBDTT-EH and pPTPTTI. The HOMO energy levels of four polymers (pPTPBDT-12, pPTPBDT-EH, pPTPBDTT-EH and pPTPTTI) were at -5.61 ~ -5.89 eV, their LUMO (Lowest Unoccupied Molecular Orbital) energy levels were at -3.95 ~ -4.09 eV. The device including pPTPBDT-12 and PC71BM (1:2) indicated a V_oc of 0.67 V, a J_sc of 1.33 mA/cm², and a fill factor (FF) of 0.25, giving a power conversion efficiency (PCE) of 0.23%. The device including pPTPBDT-EH and PC71BM (1:2) indicated a V_oc of 0.72 V, a J_sc of 2.56 mA/cm², and a fill factor (FF) of 0.30, giving a power conversion efficiency of 0.56%. The device including pPTPBDTT-EH and PC71BM (1:2) indicated a V_oc of 0.72 V, a J_sc of 3.61 mA/cm², and a fill factor (FF) of 0.29, giving a power conversion efficiency of 0.74%. The device including pPTPTTI and PC71BM (1:2) indicated a V_oc of 0.83 V, a J_sc of 4.41 mA/cm², and a fill factor (FF) of 0.31, giving a power conversion efficiency of 1.13%. Therefore, pPTPBDT-12, pPTPBDT-EH, pPTPBDTT-EH, and pPTPTTI were synthesized by Stille polymerization. And We find one of the best efficiency for these polymers, called pPTPTTI. Their optical properties were measured and the results show that pyrimidine-based polymers especially like pPTPTTI have a great promise to act as the donor of the active layer.

Keywords: polymer solar cells, pyrimidine-based polymers, photovoltaics, conjugated polymer

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Authors: Karim S. Hassan, Hisham M. Hamed, Yassmine A. Fahmy, Ahmed F. Shalash

Abstract:

The mismatch between in-phase and quadrature signals in Orthogonal frequency division multiplexing (OFDM) systems, such as DVB-T2, results in a severe degradation in performance. Several general solutions have been proposed in the past, but these are largely computationally intensive, leading to complex implementations. In this paper, we propose a relatively simple iterative solution, which provides good results in relatively few iterations, using fixed precision arithmetic. An additional advantage is that complex digital blocks, such as dividers and square root, are not required. Thus, the proposed solution may be implemented in relatively simple hardware.

Keywords: OFDM, DVB-T2, I/Q imbalance, I/Q mismatch, iterative method, fixed point, reduced complexity

Procedia PDF Downloads 541