Search results for: density functional tight binding

Authors: Farah Marsusi, Mohammad Qasemnazhand

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Density-functional theory (DFT) was applied to investigate the geometry and electronic properties H-terminated Si-fullerene (Si-fullerane). Natural bond orbital (NBO) analysis confirms sp3 hybridization nature of Si-Si bonds in Si-fulleranes. Quantum confinement effect (QCE) does not affect band gap (BG) so strongly in the size between 1 to 1.7 nm. In contrast, the geometry and symmetry of the cage have significant influence on BG. In contrast to their carbon analogues, pentagon rings increase the stability of the cages. Functionalized Si-cages are stable and can be chemically very active. The electronic properties are highly sensitive to the surface chemistry via functionalization with different chemical groups. As a result, BGs and chemical activities of these cages can be drastically tuned through the chemistry of the surface.

Keywords: density functional theory, sila-fullerens, NBO analysis, opto-electronic properties

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Authors: M. Babaeipour, M. Vejdanihemmat

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Optical properties of bulk and thin film of 1H-CaAlSi for two directions (1,0,0) and (0,0,1) were studied. The calculations are carried out by Density Functional Theory (DFT) method using full potential. GGA approximation was used to calculate exchange-correlation energy. The calculations are performed by WIEN2k package. The results showed that the absorption edge is shifted backward 0.82eV in the thin film than the bulk for both directions. The static values of the real part of dielectric function for four cases were obtained. The static values of the refractive index for four cases are calculated too. The reflectivity graphs have shown an intensive difference between the reflectivity of the thin film and the bulk in the ultraviolet region.

Keywords: 1H-CaAlSi, absorption, bulk, optical, thin film

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Authors: I. Benkaddour, Y. Benkaddour, A. Benk Addour

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The structural, elastic, Thermal, electronic, and magnetic properties of intermetallic RMn₂Ge₂ (R= Ca, Y, Nd) are investigated by density functional theory (DFT), using the full potential –linearised augmented plane wave method (FP-LAPW). In this approach, the local-density approximation (LDA) is used for the exchange-correlation (XC) potential. The equilibrium lattice constant and magnetic moment agree well with the experiment. The density of states shows that these phases are conductors, with contribution predominantly from the R and Mn d states. We have determined the elastic constants C₁₁, C₁₂, C₁₃, C₄₄, C₃₃, andC₆₆ at ambient conditions in, which have not been established neither experimentally nor theoretically. Thermal properties, including the relative expansion coefficients and the heat capacity, have been estimated using a quasi-harmonic Debye model.

Keywords: RMn₂Ge₂, intermetallic, first-principles, density of states, mechanical properties

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Authors: A. Jamsheera, F. Arjmand, D. K. Mohapatra

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Small molecules binding to specific sites along DNA molecule are considered as potential chemotherapeutic agents. Their role as mediators of key biological functions and their unique intrinsic properties make them particularly attractive therapeutic agents. Keeping in view, novel dipeptide complexes Cu(II)-Val-Pro (1), Zn(II)-Val-Pro (2), Cu(II)-Ala-Pro (3) and Zn(II)-Ala-Pro (4) were synthesized and thoroughly characterized using different spectroscopic techniques including elemental analyses, IR, NMR, ESI–MS and molar conductance measurements. The solution stability study carried out by UV–vis absorption titration over a broad range of pH proved the stability of the complexes in solution. In vitro DNA binding studies of complexes 1–4 carried out employing absorption, fluorescence, circular dichroism and viscometric studies revealed the binding of complexes to DNA via groove binding. UV–vis titrations of 1–4 with mononucleotides of interest viz., 5´-GMP and 5´-TMP were also carried out. The DNA cleavage activity of the complexes 1 and 2 were ascertained by gel electrophoresis assay which revealed that the complexes are good DNA cleavage agents and the cleavage mechanism involved a hydrolytic pathway. Furthermore, in vitro antitumor activity of complex 1 was screened against human cancer cell lines of different histological origin.

Keywords: dipeptide Cu(II) and Zn(II) complexes, DNA binding profile, pBR322 DNA cleavage, in vitro anticancer activity

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Authors: B. Bahloul

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This study investigates the structural, electronic, and optical properties of LiH and NaH compounds, as well as their ternary mixed crystals LiₓNa1-ₓH, adopting a face-centered cubic structure with space group Fm-3m (number 225). The structural and electronic characteristics are examined using density functional theory (DFT), while empirical methods, specifically the modified Moss relation, are employed for analyzing optical properties. The exchange-correlation potential is determined through the generalized gradient approximation (PBEsol-GGA) within the density functional theory (DFT) framework, utilizing the projected augmented wave pseudopotentials (PAW) approach. The Quantum Espresso code is employed for conducting these calculations. The calculated lattice parameters at equilibrium volume and the bulk modulus for x=0 and x=1 exhibit good agreement with existing literature data. Additionally, the LiₓNa1-ₓH alloys are identified as having a direct band gap.

Keywords: DFT, structural, electronic, optical properties

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Authors: Adebola Ajayi, Olakunle M. Makanjuola

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Effect of sprouting period on proximate, functional and mineral properties of malted sorghum flour was evaluated. The study was carried out to determine the proximate, functional and mineral properties of sprouting period on malted sorghum flour produced. The malted sorghum flour was obtained by sorting, weighing, washing, steeping, draining, germination, drying, dry milling, sieving. Malted sorghum flour was evaluated for proximate composition, functional properties and mineral contents. Moisture, protein, fat content, crude fiber, ash contents and carbohydrate of 24 and 48 hours, were in the range of 10.50-11.0, 11.17-11.17, 1.50-4.00, 2.50-1.50, 1.50-1.54 and 73.15-70.79% respectively. Bulk density ranged between 0.64 and 0.59g/ml, water and oil absorption capacities ranged between 139.3 and 150.0 and 217.3 and 222.7g/g respectively. Calcium, Magnesium, Zinc, Iron and Manganese were also range of 12.5, 59.3-60.0, 3.22-3.25, 3.80-3.90 and 3.22-3.25 mg/100g respectively. The results indicate that the germination of red sorghum resulted in the enhancement of the nutritional quality and its functional properties.

Keywords: sprouting, sorghum, malted sorghum flour, cabinet dryer

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Authors: Abdusalam Gsiea, Ramadan Al-habashi, Mohamed Atumi, Khaled Atmimi

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We present a theoretical investigation on the structural, electronic properties and vibrational mode of nitrogen impurities in ZnO. The atomic structures, formation and transition energies and vibrational modes of (NO3)i interstitial or NO4 substituting on an oxygen site ZnO were computed using ab initio total energy methods. Based on Local density functional theory, our calculations are in agreement with one interpretation of bound-excition photoluminescence for N-doped ZnO. First-principles calculations show that (NO3)i defects interstitial or NO4 substituting on an Oxygen site in ZnO are important suitable impurity for p-type doping in ZnO. However, many experimental efforts have not resulted in reproducible p-type material with N2 and N2O doping. by means of first-principle pseudo-potential calculation we find that the use of NO or NO2 with O gas might help the experimental research to resolve the challenge of achieving p-type ZnO.

Keywords: DFF, nitrogen, p-type, ZnO

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Authors: M. Taibeche, L. Guerbous, M. Kechouane, R. Nedjar, T. Zergoug

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It is known that Y2O3 Material is the most important among the sesquioxides within the general class of refractory ceramics. Indeed, this compound has many applications such as sintering optical windows, components for rare-earth doped lasers as well as inorganic scintillators in the detection scintillation. In particular Eu2+ and Ce3+ are favored dopants in many the scintillators due to its allowed optical 5d-4f transition. In this work, we present new results concerning structural and electronic properties of Ce-doped Y2O3, investigated by density functional theory (DFT), using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional and DFT+U two approaches. When, we compared the results from the two methods we obtain a good agreement available experimental data. Furthermore, the effect of cerium on the material has also been studied and discussed in the same framework.

Keywords: DFT, vienne ab initio simulation packages, scintillators, Heyd–Scuseria–Ernzerhof (HSE) hybrid functional

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Authors: Drissi Mokhtaria, Chouaih Abdelkader, Fodil Hamzaoui

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Our work is about a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the M-Nitrophenol Molecule (m-NPH) kwon for its interesting physical characteristics. The molecular experimental results have been obtained from a high-resolution X-ray diffraction study. Theoretical investigations were performed under the Gaussian program using the Density Functional Theory at B3LYP level of theory at 6-31G*. The multipolar model of Hansen and Coppens was used for the experimental electron charge density distribution around the molecule, while we used the DFT methods for the theoretical calculations. The electron charge density obtained in both methods allowed us to find out the different molecular properties such us the electrostatic potential and the dipole moment which were finally subject to a comparison leading to an outcome of a good matching results obtained in both methods.

Keywords: electron charge density, m-nitrophenol, nonlinear optical compound, electrostatic potential, optimized geometric

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Authors: Vladyslav Povoroznyuk, Anna Musiienko, Nataliia Zaverukha, Roksolana Povoroznyuk

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Along with the global aging of population, the number of people with somatic diseases is increasing, including such interrelated pathologies as obesity, osteoarthritis (OA) and osteoporosis (OP). The objective of the study is to examine the connection between body mass index (BMI), OA and bone mineral density (BMD) of lumbar spine, femoral neck and trabecular bone score (TBS) in postmenopausal women with OA. We have observed 359 postmenopausal women (50-89 years old) and divided them into four groups by age: 50-59 yrs, 60-69 yrs, 70-79 yrs and over 80 years old. In addition, according to the American College of Rheumatology (ACR) Clinical classification criteria for knee and hip OA, we divided them into 2 groups: group I – 117 females with symptomatic OA (including 89 patients with knee OA, 28 patients with hip OA) and group II –242 women with a normal functional activity of large joints. Analysis of data was performed taking into account their BMI, classified by World Health Organization (WHO). Diagnosis of obesity was established when BMI was above 30 kg/m². In woman with obesity, a symptomatic OA was detected in 44 postmenopausal women (41.1%), a normal functional activity of large joints - in 63 women (58.9%). However, in women with normal BMI – 73 women, who account for 29.0% of cases, a symptomatic OA was detected. According to a chi-squared (χ2) test, a significantly higher level of BMI was detected in postmenopausal women with OA (χ2 = 5.05, p = 0.02). Women with a symptomatic OA had a significantly higher BMD of lumbar spine compared with women who had a normal functional activity of large joints. No significant differences of BMD of femoral necks or TBS were detected in either the group with OA or with a normal functional activity of large joints.

Keywords: bone mineral density, body mass index, obesity, overweight, postmenopausal women, osteoarthritis

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Authors: F. C. Amadi, G. C. Enyi, G. G. Nasr

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Hydraulic fracturing is one of the most important stimulation techniques available to the petroleum engineer to extract hydrocarbons in tight gas sandstones. It allows more oil and gas production in tight reservoirs as compared to conventional means. The main aim of the study is to optimize the hydraulic fracturing as technique and for this purpose three multi-zones layer formation is considered and fractured contemporaneously. The three zones are named as Zone1 (upper zone), Zone2 (middle zone) and Zone3 (lower zone) respectively and they all occur in shale rock. Simulation was performed with Mfrac integrated software which gives a variety of 3D fracture options. This simulation process yielded an average fracture efficiency of 93.8%for the three respective zones and an increase of the average permeability of the rock system. An average fracture length of 909 ft with net height (propped height) of 210 ft (average) was achieved. Optimum fracturing results was also achieved with maximum fracture width of 0.379 inches at an injection rate of 13.01 bpm with 17995 Mscf of gas production.

Keywords: hydraulic fracturing, optimisation, shale, tight reservoir

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Authors: Rashid S. Mohammad, Shicheng Zhang, Sun Lu, Syed Jamal-Ud-Din, Xinzhe Zhao

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A compositional reservoir simulation model (CMG-GEM) was used for cyclic CO₂ injection process in unconventional tight reservoir. Cyclic CO₂ injection is an enhanced oil recovery process consisting of injection, shut-in, and production. The study of cyclic CO₂ injection and hydrocarbon recovery in ultra-low permeability reservoirs is mainly a function of rock, fluid, and operational parameters. CMG-GEM was used to study several design parameters of cyclic CO₂ injection process to distinguish the parameters with maximum effect on the oil recovery and to comprehend the behavior of cyclic CO₂ injection in tight reservoir. On the other hand, permeability reduction induced by asphaltene precipitation is one of the major issues in the oil industry due to its plugging onto the porous media which reduces the oil productivity. In addition to asphaltene deposition, solubility of CO₂ in the aquifer is one of the safest and permanent trapping techniques when considering CO₂ storage mechanisms in geological formations. However, the effects of the above uncertain parameters on the process of CO₂ enhanced oil recovery have not been understood systematically. Hence, it is absolutely necessary to study the most significant parameters which dominate the process. The main objective of this study is to improve techniques for designing cyclic CO₂ injection process while considering the effects of asphaltene deposition and solubility of CO₂ in the brine in order to prevent asphaltene precipitation, minimize CO₂ emission, optimize cyclic CO₂ injection, and maximize oil production.

Keywords: tight reservoirs, cyclic O₂ injection, asphaltene, solubility, reservoir simulation

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Authors: Ho-Wa Li, Sai-Wing Tsang

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The excitonic effect in organic semiconductors plays a key role in determining the electronic devices performance. Strong exciton binding energy has been regarded as the detrimental factor limiting the further improvement in organic photovoltaic cells. To the best of our knowledge, only limited reported can be found in measuring the exciton binding energy in organic photovoltaic materials. Conventional sophisticated approach using photoemission spectroscopy (UPS and IPES) would limit the wide access of the investigation. Here, we demonstrate a facile approach to study the electrical and optical quantum efficiencies of a series of conjugated photovoltaic polymer, fullerene and non-fullerene materials. Quantitative values of the exciton binding energy in those prototypical materials were obtained with concise photovoltaic device structure. And the extracted binding energies have excellent agreement with those determined by the conventional photoemission technique. More importantly, our findings can provide valuable information on the excitonic dissociation in the first excited state. Particularly, we find that the high binding energy of some non-fullerene acceptors limits the combination of polymer acceptors for efficiency exciton dissociation. The results bring insight into the engineering of excitonic effect for the development of efficient organic photovoltaic cells.

Keywords: organic photovoltaics, quantum efficiency, exciton binding energy, device physics

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Authors: Phanawan Whangdee, Tomoaki Watanabe, Viritpon Srimaneepong, Dujreutai Pongkao Kashima

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The anodized films formed at high current density or high voltage have been widely prepared for dental implant because it can improve the hydrophilicity to the film. Our attempt is exploring whether low current density and low voltage could enhance the good hydrophilicity to the anodized films or not. Furthermore, UV irradiation would be one of the key factor to enhance their hydrophilicity. The anodized films were performed at low current density of 2 mA/cm2 in 1M H3PO4, 1 mA/cm2 in 1M MCPM and low voltage of 6 V in either 1M H3PO4 or 1M MCPM. All samples were treated with UV for various times up to 24 h. After UV irradiation, the contact angle decreased, the chemical species changed. The Ti 2p and O 1s peaks increased, while the C 1s peak decreased which might be due to removal of hydrocarbon. The functional groups of the films shown as the change of OH groups appeared at wave number 3700 cm-1 and 2900-3000 cm-1, however, the peak of H2O at 1630 cm-1disappeared. It is indicated that UV irradiation might change the stretching modes of OH groups coordinated to surface Ti4+ cation but UV did not affect to the changes in surface morphologies. The surface energies increased after UV irradiation resulting in improving of the hydrophilicity. The anodized films formed at low current density or low voltage after UV irradiation showed a low contact angle as well as the film formed at high current density or high voltage.

Keywords: hydrophilicity, low current density, low voltage, UV irradiation

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Authors: Yaxuan Wang

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It has long been a mystery that why the Mongolian possessive suffix, which is constrained by Condition A of binding theory, has the ability to probe a potential antecedent outside of its binding domain. This squib argues that binding theory alone is not sufficient to explain the linguistic facts and proposes an analysis adopting the Agree operation. The current analysis correctly predicts all the possible and impossible structures, with an additional hypothesis that Mongolian possessive suffixes serve as an antecedent for PROs in adjunct. The findings thus provide insights into how Agree operates in Mongolian language.

Keywords: syntax, Mongolian, agreement, possessive particles

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Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: Nihar Ranjan, Derrick Watkins, Dev P. Arya

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Current methods in the study of antibiotic activity of ribosome targeted antibiotics are dependent on cell based bacterial inhibition assays or various forms of ribosomal binding assays. These assays are typically independent of each other and little direct correlation between the ribosomal binding and bacterial inhibition is established with the complementary assay. We have developed novel high-throughput capable assays for ribosome targeted drug discovery. One such assay examines the compounds ability to bind to a model ribosomal RNA A-site. We have also coupled this assay to other functional orthogonal assays. Such analysis can provide valuable understanding of the relationships between two complementary drug screening methods and could be used as standard analysis to correlate the affinity of a compound for its target and the effect the compound has on a cell.

Keywords: bacterial resistance, aminoglycosides, screening, drugs

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Authors: H. A. Bentounes, A. Abbad, W. Benstaali

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Using first principles calculations based on the density functional theory and local spin density approximation, we investigate optical properties of GaFeMnN quaternary compound. Results show that optical properties confirm that GaFeMnN can be a good candidate in the design of thin film solar cells in the visible and ultraviolet parts of the spectrum, and a good sensor in the infrared

Keywords: GaN, optical absorption, semi-metallic, dielectric function

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Authors: O. Arbouche, Y. Benallou, K. Amara

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We report a first-principles study of structural, electronic and magnetic properties of ternary plumbides (rare earth-transition metal-Plumb) Dy2Ni2Pb crystallizes with the orthorhombic structure of the Mn2AlB2 type (space group Cmmm), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbital method within the frame work of spin-polarized density functional theory (SP-DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA). We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, total densities of states and magnetic properties. The calculated total magnetic moment is found to be equal to 9.52 μB.

Keywords: spin-polarized, magnetic properties, Dy2Ni2Pb, Density functional theory

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Authors: A. Albar, U. Schwingenschlogel

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Device applications of transparent conducting oxides require a thorough understanding of the physical and chemical properties of the involved interfaces. We use ab-initio calculations within density functional theory to investigate the electronic states at the SnO/SnO2 hetero-interface. Tin dioxide and monoxide are transparent materials with high n-type and p-type mobilities, respectively. This work aims at exploring the modifications of the electronic states, in particular the charge transfer, in the vicinity of the hetero-interface. The (110) interface is modeled by a super-cell approach in order to minimize the mismatch between the lattice parameters of the two compounds. We discuss the electronic density of states as a function of the distance to the interface.

Keywords: density of states, ab-initio calculations, interface states, charge transfer

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Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

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We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

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Authors: Sujata Sharma, Avinash Singh, Lovely Gautam, Pradeep Sharma, Mau Sinha, Asha Bhushan, Punit Kaur, Tej P. Singh

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Peptidyl-tRNA hydrolase (Pth) Pth is an essential bacterial enzyme that catalyzes the release of free tRNA and peptide moeities from peptidyl tRNAs during stalling of protein synthesis. In order to design inhibitors of Pth from Pseudomonas aeruginosa (PaPth), we have determined the structures of PaPth in its native state and in the bound states with two compounds, amino acylate-tRNA analogue (AAtA) and 5-azacytidine (AZAC). The peptidyl-tRNA hydrolase gene from Pseudomonas aeruginosa was amplified by Phusion High-Fidelity DNA Polymerase using forward and reverse primers, respectively. The E. coliBL21 (λDE3) strain was used for expression of the recombinant peptidyl-tRNA hydrolase from Pseudomonas aeruginosa. The protein was purified using a Ni-NTA superflow column. The crystallization experiments were carried out using hanging drop vapour diffusion method. The crystals diffracted to 1.50 Å resolution. The data were processed using HKL-2000. The polypeptide chain of PaPth consists of 194 amino acid residues from Met1 to Ala194. The centrally located β-structure is surrounded by α-helices from all sides except the side that has entrance to the substrate binding site. The structures of the complexes of PaPth with AAtA and AZAC showed the ligands bound to PaPth in the substrate binding cleft and interacted with protein atoms extensively. The residues that formed intermolecular hydrogen bonds with the atoms of AAtA included Asn12, His22, Asn70, Gly113, Asn116, Ser148, and Glu161 of the symmetry related molecule. The amino acids that were involved in hydrogen bonded interactions in case of AZAC included, His22, Gly113, Asn116, and Ser148. As indicated by fittings of two ligands and the number of interactions made by them with protein atoms, AAtA appears to be a more compatible with the structure of the substrate binding cleft. However, there is a further scope to achieve a better stacking than that of O-tyrosyl moiety because it is not still ideally stacked. These observations about the interactions between the protein and ligands have provided the information about the mode of binding of ligands, nature and number of interactions. This information may be useful for the design of tight inhibitors of Pth enzymes.

Keywords: peptidyl tRNA hydrolase, Acinetobacter baumannii, Pth enzymes, O-tyrosyl

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Authors: William Thomas Worster

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Diplomatic assurances issued by states declaring that they will not mistreat individuals returned to them occupy a strange middle ground between being legal and non-legal obligations. States assert that they are non-binding, yet at other times that they are binding. However, this assertion may not be the end of the discussion. The International Court of Justice and other tribunals have concluded that similar instruments were binding, states have disagreed that certain similar instruments were binding, and the Vienna Convention on the Law of Treaties and its travaux prépératoires do not appear to contemplate non-binding instruments. This paper is a case study of diplomatic assurances but, by necessity, touches on the delicate question of whether certain texts are treaties, promises, or non-binding political statements. International law, and law in general, requires a binary approach to obligation. All communications must be binding or not, even if the fit is not precise. Through this study, we will find that some of the obligations in certain assurances can be understood as legal and some not. We will attempt to state the current methodology for determining which obligations are legal under the law of treaties and law on binding unilateral promises. The paper begins with some background of the legal environment of diplomatic assurances and their use in cases of expulsion. The paper then turns to discuss the legal nature of diplomatic assurances, proceeding to address various possibilities for legal value as treaties and as binding unilateral statements. This paper will not examine the legal value of diplomatic assurances solely under customary international law other than the way in which customary international law might further refine the treaty definition. In order to identify whether any assurances are contained in legal acts, this study identifies a pool of relevant assurances and qualitatively analyzes whether any of those are contained in treaties or binding unilateral statements. To the author’s best knowledge, this study is the first large-scale, qualitative qualitative analysis of assurances as a group of instruments that accounts for their heterogenous nature. It is also the first study to identify the indicators of whether an instrument is a treaty or promise.

Keywords: diplomatic assurances, deportation, extradition, expulsion, non-refoulement, torture, persecution, death penalty, human rights, memorandum of understanding, promises, secret, monitoring, compliance, enforcement

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Authors: Abas Mohsenzadeh, Mina Arya, Kim Bolton

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Catalytic combustion of hydrocarbons is an important technology developed to produce energy with minimum pollutant formation. The catalyst plays a key role in this process which operates at lower temperatures compared to conventional flame combustion. The energetics of the direct combustion of hydrocarbons (CH → C + H) on a series of metal surfaces including Ag, Au, Al, Cu, Rh, Pt, Pd, Ni, Fe and Co were investigated using density functional theory (DFT). Brønsted-Evans-Polanyi (BEP) and transition state scaling (TSS) correlations were proposed based on DFT calculations on the Ag, Au, Al, Cu, Rh, Pt and Pd surfaces. These correlations were then used to estimate the energetics on Fe, Ni and Co surfaces. Results showed that the estimated reaction and activation energies by BEP and TSS correlations on Fe, Ni and Co surfaces are in an excellent agreement with those obtained by DFT calculations. Therefore these correlations can be efficiently used to predict energetics of similar reactions on these surfaces without doing computationally costly transition state calculations. It was found that the activation barrier for CH dissociation follows the order Ag ˃ Au ˃ Al ˃ Cu ˃ Pt ˃ Pd ˃ Ni > Co > Rh > Fe. Also, BEP (with R2 value of 0.96) and TSS correlations (with R2 value of 0.99) support the results.

Keywords: BEP, DFT, hydrocarbon combustion, metal surfaces, TSS

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Authors: Meriem Harmel, Houari Khachai

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We have investigated the structural, electronic and optical properties of a compound perovskite CsSrF3 using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for exchange-correlation potential calculation. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared whit experimental and theoretical data. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density, where the fundamental energy gap is direct under ambient conditions. The contribution of the different bands was analyzed from the total and partial density of states curves. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 35.0 eV. This is the first quantitative theoretical prediction of the optical properties for the investigated compound and still awaits experimental confirmations.

Keywords: DFT, fluoroperovskite, electronic structure, optical properties

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Authors: Rashid S. Mohammad, Shicheng Zhang, Xinzhe Zhao

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In tight oil reservoirs, wettability alteration has generally been considered as an effective way to remove fracturing fluid retention on the surface of the fracture and consequently improved oil production. However, there is a lack of a reliable productivity prediction model to show the relationship between the wettability and oil production in tight oil well. In this paper, a new oil productivity prediction model of immiscible oil-water flow and miscible CO₂-oil flow accounting for wettability is developed. This mathematical model is established by considering two different length scales: nonporous network and propped fractures. CO₂ flow diffuses in the nonporous network and high velocity non-Darcy flow in propped fractures are considered by taking into account the effect of wettability alteration on capillary pressure and relative permeability. A laboratory experiment is also conducted here to validate this model. Laboratory experiments have been designed to compare the water saturation profiles for different contact angle, revealing the fluid retention in rock pores that affects capillary force and relative permeability. Four kinds of brines with different concentrations are selected here to create different contact angles. In water-wet porous media, as the system becomes more oil-wet, water saturation decreases. As a result, oil relative permeability increases. On the other hand, capillary pressure which is the resistance for the oil flow increases as well. The oil production change due to wettability alteration is the result of the comprehensive changes of oil relative permeability and capillary pressure. The results indicate that wettability is a key factor for fracturing fluid retention removal and oil enhancement in tight reservoirs. By incorporating laboratory test into a mathematical model, this work shows the relationship between wettability and oil production is not a simple linear pattern but a parabolic one. Additionally, it can be used for a better understanding of optimization design of fracturing fluids.

Keywords: wettability, relative permeability, fluid retention, oil production, unconventional and tight reservoirs

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Authors: B. Bouadjemia, M. Houaria, S. Haida, Y. B. Idriss, A, Akham, M. Matouguia, A. Gasmia, T. Lantria, S. Bentataa

Abstract:

It have investigated the structural, optoelectronic, elastic and thermodynamic properties of KGeX₃ (X = F, Cl and Br) using the density functional theory (DFT) with generalized gradient approximation (GGA) for potential exchange correlation. The modified Becke-Johnson (mBJ-GGA) potential approximation is also used for calculating the optoelectronic properties of the material.The results show that the band structure of the metalloid halide perovskites KGeX₃ (X = F, Cl and Br) have a semiconductor behavior with direct band gap at R-R direction, the gap energy values for each compound as following: 2.83, 1.27 and 0.79eV respectively. The optical properties, such as real and imaginary parts of the dielectric functions, refractive index, reflectivity and absorption coefficient, are investigated. As results, these compounds are competent candidates for optoelectronic and photovoltaic devices in this range of the energy spectrum.

Keywords: density functional theory (DFT), semiconductor behavior, metalloid halide perovskites, optical propertie and photovoltaic devices

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Authors: Bakhtiar Ul Haq, R. Ahmed, A. Shaari, Mazmira Binti Mohamed, Nisar Ali

Abstract:

The capability of exploiting the electronic charge and spin properties simultaneously in a single material has made diluted magnetic semiconductors (DMS) remarkable in the field of spintronics. We report the designing of DMS based on zinc-blend ZnO doped with Cr impurity. The full potential linearized augmented plane wave plus local orbital FP-L(APW+lo) method in density functional theory (DFT) has been adapted to carry out these investigations. For treatment of exchange and correlation energy, generalized gradient approximations have been used. Introducing Cr atoms in the matrix of ZnO has induced strong magnetic moment with ferromagnetic ordering at stable ground state. Cr:ZnO was found to favor the short range magnetic interaction that reflect the tendency of Cr clustering. The electronic structure of ZnO is strongly influenced in the presence of Cr impurity atoms where impurity bands appear in the band gap.

Keywords: ZnO, density functional theory, diluted agnetic semiconductors, ferromagnetic materials, FP-L(APW+lo)

Procedia PDF Downloads 399

Authors: Mateen A. Khan, Elizabeth J. Theil, Dixie J. Goss

Abstract:

Cellular iron homeostasis is accomplished by the coordinated regulated expression of iron uptake, storage, and export. Iron regulate the translation of ferritin and mitochondrial aconitase iron responsive element (IRE)-mRNA by interaction with an iron regulatory protein (IRPs). Iron increases protein biosynthesis encoded in iron responsive element. The noncoding structure IRE-mRNA, approximately 30-nt, folds into a stem loop to control synthesis of proteins in iron trafficking, cell cycling, and nervous system function. Fluorescence anisotropy measurements showed the presence of one binding site on IRP1 for ferritin and mitochondrial aconitase IRE-mRNA. Scatchard analysis revealed the binding affinity (Kₐ) and average binding sites (n) for ferritin and mitochondrial aconitase IRE-mRNA were 68.7 x 10⁶ M⁻¹ and 9.2 x 10⁶ M⁻¹, respectively. In order to understand the relative importance of equilibrium and stability, we further report the contribution of electrostatic interactions in the overall binding of two IRE-mRNA with IRP1. The fluorescence quenching of IRP1 protein was measured at different ionic strengths. The binding affinity of IRE-mRNA to IRP1 decreases with increasing ionic strength, but the number of binding sites was independent of ionic strength. Such results indicate a differential contribution of electrostatics to the interaction of IRE-mRNA with IRP1, possibly related to helix bending or stem interactions and an overall conformational change. Selective destabilization of ferritin and mitochondrial aconitase RNA/protein complexes as reported here explain in part the quantitative differences in signal response to iron in vivo and indicate possible new regulatory interactions.

Keywords: IRE-mRNA, IRP1, binding, ionic strength

Procedia PDF Downloads 104

Authors: Sapan Mohan Saini

Abstract:

In this work, we report the calculations on the electronic and optical properties of YNi₄Si-type GdNi₅ compound. Calculations are performed using the full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Spin polarised calculations of band structure show that several bands cross the Fermi level (EF) reflect the metallic character. Analysis of density of states (DOS) demonstrates that spin up Gd-f states lie around 7.5 eV below EF and spin down Gd-f lie around 4.5 eV above EF. We found Ni-3d states mainly contribute to DOS from -5.0 eV to the EF. Our calculated results of optical conductivity agree well with the experimental data.

Keywords: electronic structure, optical properties, FPLAPW method, YNi₄Si-type GdNi₅

Procedia PDF Downloads 142