Search results for: orbital

Authors: Avaneesh Vaishwar, Badam Singh Kushvah, Devi Prasad Mishra

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We studied the variation in orbital elements of Mars and Jupiter for a time span of 200 thousand years by using secular theory. Here we took Sun oblateness into account and considered the first two zonal gravity constants (J2 and J4) for showing the effect of Sun oblateness on the orbital elements of Mars and Jupiter. We found that in both cases (with and without Sun oblateness) the variation in orbital elements of Mars and Jupiter is periodic moreover in case of the Sun oblateness, the period of variation in orbital elements is decreasing for both the planets.

Keywords: lagrange's planetary equation, orbital elements, planetary system, secular theory

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Authors: Suhani Srivastava

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This research delves into the classification of orbital debris through machine learning (ML): it will categorize the intensity of the threat orbital debris poses through multiple ML models to gain an insight into effectively estimating the danger specific orbital debris can pose to future space missions. As the space industry expands, orbital debris becomes a growing concern in Low Earth Orbit (LEO) because it can potentially obfuscate space missions due to the increased orbital debris pollution. Moreover, detecting orbital debris and identifying its characteristics has become a major concern in Space Situational Awareness (SSA), and prior methods of solely utilizing physics can become inconvenient in the face of the growing issue. Thus, this research focuses on approaching orbital debris concerns through machine learning, an efficient and more convenient alternative, in detecting the potential threat certain orbital debris pose. Our findings found that the Logistic regression machine worked the best with a 98% accuracy and this research has provided insight into the accuracies of specific machine learning models when classifying orbital debris. Our work would help provide space shuttle manufacturers with guidelines about mitigating risks, and it would help in providing Aerospace Engineers facilities to identify the kinds of protection that should be incorporated into objects traveling in the LEO through the predictions our models provide.

Keywords: aerospace, orbital debris, machine learning, space, space situational awareness, nasa

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Authors: Marwa Al-Subhi, Eiman Al-Ajmi, Mallak Al-Maamari, Humood Al-Dhuhli, Srinivasa Rao

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The orbit and its contents are affected by various pathologies and craniofacial anomalies. Sound knowledge of the normal orbital dimensions is clinically essential for successful surgical outcomes and also in the field of forensic anthropology. Racial, ethnic, and regional variations in the orbital dimensions have been reported. This study sought to determine the orbital dimensions of Omani subjects who had been referred for computed tomography (CT) images at a tertiary care hospital. A total of 273 patients’ CT images were evaluated retrospectively by using an electronic medical records database. The orbital dimensions were recorded using both axial and sagittal planes of CT images. The mean orbital index (OI) was found to be 83.25±4.83 and the prevalent orbital type was categorized as mesoseme. The mean orbital index was 83.34±5.05 and 83.16±4.57 in males and females, respectively, with their difference being statistically not significant (p=0.76). A statistically significant association was observed between the right and left orbits with regard to horizontal distance (p<0.05) and vertical distance (p<0.01) of orbit and OI (p<0.05). No significant difference between the OI and age groups was observed in both males and females. The mean interorbital distance and interzygomatic distance were found to be 19.45±1.52 mm and 95.59±4.08 mm, respectively. Both of these parameters were significantly higher in males (p<0.05). Results of the present study provide reference values of orbital dimensions in Omani subjects. The prevalent orbital type of Omani subjects is mesoseme, which is a hallmark of the white race.

Keywords: orbit, orbital index, mesoseme, ethnicity, variation

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Authors: Olga Koutsika

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The paper deals primarily with the question of the legal framework of non-orbital flights. The submission is based upon two pillars, starting with the ill-defined current legal regime and proceeding to further recommendations for the prospective legal regime for non-orbital flights. For this reason, the paper focuses on certain key legal aspects of the topic, including among other things liability, responsibility, jurisdiction, registration and authorisation. Furthermore, taking into consideration the hybrid nature of both the craft conducting non-orbital flights and of the flights themselves, which exit airspace but do not enter an orbit in outer space, the paper addresses each legal question from the perspective of both air law and space law and concludes to a number of recommendations regarding the applicability of each legal regime for each legal question individually.

Keywords: current regime, legal framework, non-orbital flights, prospective regime

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Authors: Zelalem Abebe Bekele, Kun Lei, Xiukai Lan, Xiangyu Liu, Hui Wen, Kaiyou Wang

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Spin-polarized currents offer an efficient means of manipulating the magnetization of a ferromagnetic layer for big data and neuromorphic computing. Research has shown that the orbital Hall effect (OHE) can produce orbital currents, potentially surpassing the counter spin currents induced by the spin Hall effect. However, it’s essential to note that orbital currents alone cannot exert torque directly on a ferromagnetic layer, necessitating a conversion process from orbital to spin currents. Here, we present an efficient method for achieving perpendicularly magnetized spin-orbit torque (SOT) switching by harnessing the localized orbital Hall current generated from a Mo layer within a Mo/CoGd device. Our investigation reveals a remarkable enhancement in the interface-induced planar Hall effect (PHE) within the Mo/CoGd bilayer, resulting in the generation of a z-polarized planar current for manipulating the magnetization of CoGd layer without the need for an in-plane magnetic field. Furthermore, the Mo layer induces out-of-plane orbital current, boosting the in-plane and out-of-plane spin polarization by converting the orbital current into spin current within the dual-property CoGd layer. At the optimal Mo layer thickness, a low critical magnetization switching current density of 2.51×10⁶ A cm⁻² is achieved. This breakthrough opens avenues for all-electrical control energy-efficient magnetization switching through orbital current, advancing the field of spin-orbitronics.

Keywords: spin-orbit torque, orbital hall effect, spin hall current, orbital hall current, interface-generated planar hall current, anisotropic magnetoresistance

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Authors: Dongho Kim, Sung Choi, Kyowoong Pee, Youngsik Cho, Seungwoo Jeong, Soo-Ho Kim

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This study is about the orbital TIG welding robot system which travels on the guide rail installed on the pipe, and welds and tracks the pipe seam using the LVS (Laser Vision Sensor) joint profile data. The orbital welding robot system consists of the robot, welder, controller, and LVS. Moreover we can define the relationship between welding travel speed and wire feed speed, and we can make the linear equation using the maximum and minimum amount of weld metal. Using the linear equation we can determine the welding travel speed and the wire feed speed accurately corresponding to the area of weld captured by LVS. We applied this orbital TIG welding robot system to the stainless steel or duplex pipe on DSME (Daewoo Shipbuilding and Marine Engineering Co. Ltd.,) shipyard and the result of radiographic test is almost perfect. (Defect rate: 0.033%).

Keywords: adaptive welding, automatic welding, pipe welding, orbital welding, laser vision sensor, LVS, welding D/B

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Authors: Jorge Lus Nisperuza Toledo, Juan Pablo Rubio Ospina, Daniel Santiago Umana, Hector Alejandro Alvarez

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This work develops and implements computational codes to calculate the optimal launch trajectories for sending a probe from the earth to different planets of the Solar system, making use of trajectories of the Hohmann and No-Hohmann type and gravitational assistance in intermediate steps. Specifically, the orbital elements, the graphs and the dynamic simulations of the trajectories for sending a probe from the Earth towards the planets Mercury, Venus, Mars, Jupiter, and Saturn are obtained. A detailed study was made of the state vectors of the position and orbital velocity of the considered planets in order to determine the optimal trajectories of the probe. For this purpose, computer codes were developed and implemented to obtain the orbital elements of the Mariner 10 (Mercury), Magellan (Venus), Mars Global Surveyor (Mars) and Voyager 1 (Jupiter and Saturn) missions, as an exercise in corroborating the algorithms. This exercise gives validity to computational codes, allowing to find the orbital elements and the simulations of trajectories of three future interplanetary missions with specific launch windows.

Keywords: gravitational assistance, Hohmann’s trajectories, interplanetary mission, orbital elements

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Authors: Sanjay Narayan Deo, Badam Singh Kushvah

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Bennu(101955) is a half kilometer potentially hazardous near-Earth asteroid. We analyze the influence of Yarkovsky effect and relativistic effect of the Sun on the motion of the asteroid Bennu. The transverse model is used to compute Yarkovsky force on asteroid Bennu. Our dynamical model includes Newtonian perturbations of eight planets, the Moon, the Sun and three massive asteroid (1Ceres, 2Palas and 4Vesta). We showed the variation in orbital elements of nominal orbit of the asteroid. In the presence of Yarkovsky effect, the Semi-major axis of the orbit of the asteroid is decreases by 350 m over one period of orbital motion. The magnitude of Yarkovsky force is computed. We find that maximum magnitude of Yarkovsky force is 0.09 N at the perihelion . We also found that the magnitude of the Sun relativity effect is greater than the Yarkovsky effect on the motion the asteroid Bennu.

Keywords: Bennu, orbital elements, relativistic effect, Yarkovsky effect

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Authors: Y. Johnson

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Study of multi-satellite formation flight systems has drawn wide attention recently due to so many potential advantages. The present work aims to model the relative motion dynamics in terms of change in classical orbital parameters between the two satellites-chief and deputy- under Earth’s oblateness effect. The required impulsive thrust control is calculated to minimize these orbital parameter changes. The formation configuration is initialized by selecting a set of orbital parameters for the chief and deputy satellites such that bounded motion is maintained for a long time in a J_2-invariant relative non-circular orbit between the satellites. The solution of J_2-modified Hill’s equations is also derived in this paper.

Keywords: satellite, formation flight, j2 effect, control

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Authors: Jorge L. Nisperuza, Wilson Sandoval, Edward. A. Gil, Johan A. Jimenez

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In orbital mechanics, an active research topic is the calculation of interplanetary trajectories efficient in terms of energy and time. In this sense, this work concerns the calculation of the orbital elements for sending interplanetary probes in the extrasolar system TRAPPIST-1. Specifically, using the mathematical expressions of the circular and elliptical trajectory parameters, expressions for the flight time and the orbital transfer rate increase between orbits, the orbital parameters and the graphs of the trajectories of Hohmann and Hohmann bi-elliptic for sending a probe from the innermost planet to all the other planets of the studied system, are obtained. The relationship between the orbital transfer rate increments and the relationship between the flight times for the two transfer types is found. The results show that, for all cases under consideration, the Hohmann transfer results to be the least energy and temporary cost, a result according to the theory associated with Hohmann and Hohmann bi-elliptic transfers. Saving in the increase of the speed reaches up to 87% was found, and it happens for the transference between the two innermost planets, whereas the time of flight increases by a factor of up to 6.6 if one makes use of the bi-elliptic transfer, this for the case of sending a probe from the innermost planet to the outermost.

Keywords: bi-elliptic Hohmann transfer, exoplanet, extrasolar system, Hohmann transfer, TRAPPIST-1

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Authors: Hisham A. Hashem, Sameh Galal, Bassem M. Moeshed

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A 36 years old male patient presented to our unit with a history of motor-car accident from 7 months complaining of disfigurement and double vision. On examination and investigations, there was an orbital floor fracture in the left eye with inferior rectus muscle entrapment causing diplopia, dystopia and enophthalmos. Under general anesthesia, a sub-ciliary incision was performed, and the orbital floor fracture was repaired with a double layer Medpor sheet (30x50x15) with removing and freeing fibrosis that was present and freeing of the inferior rectus muscle. Remarkable improvement of the dystopia was noticed, however, there was a residual diplopia in upgaze and enophthalmos. He was then referred to a strabismologist, which upon examination found left hypotropia of 8 ΔD corrected by 8 ΔD base up prism and positive forced duction test on elevation and pseudoptosis. Under local anesthesia, a limbal incision approach with hangback 4mm recession of inferior rectus muscle was performed after identifying an inferior rectus muscle structure. Improvement was noted shortly postoperative with correction of both diplopia and pseudoptosis. Follow up after 1, 4 and 8 months was done showing a stable condition. Delayed surgery in cases of orbital floor fracture may still hold good results provided proper assessment of the case with management of each sign separately.

Keywords: diplopia, dystopia, late surgery, orbital floor fracture

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Authors: Zaw Min Tun

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The paper focuses on the spacecraft’s trajectory transition from interplanetary hyperbolic orbit to the planet’s orbit using the aerobraking in the atmosphere of the planet. A considerable mass of fuel is consumed during the spacecraft transition from the planet’s gravitation assist trajectory into the planet’s satellite orbit. To reduce the fuel consumption in this transition need to slow down the spacecraft’s velocity in the planet’s atmosphere and reduce its orbital transition time. The paper is devoted to the use of the planet’s atmosphere for slowing down the spacecraft during its transition into the satellite orbit with uncertain atmospheric parameters. To reduce the orbital transition time of the spacecraft is controlled by the change of attack angles’ values at the aerodynamic deceleration path and adjusting the minimum flight altitude of the spacecraft at the pericenter of the planet’s upper atmosphere.

Keywords: aerobraking, atmosphere of the planet, orbital transition time, Spacecraft’s trajectory

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Authors: Shahriar Ghammamy, Masomeh Shahsavary

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In this paper, the optimized geometries and frequencies of the stationary point and the minimum energy paths of C13H12F7ClN2O are calculated by using the DFT (B3LYP) methods with LANL2DZ basis sets. B3LYP/ LANL2DZ calculation results indicated that some selected bond length and bond angles values for the C13H12F7ClN2O.

Keywords: C13H12F7ClN2O, vatural bond orbital, fluorous compounds, functional calculations

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Authors: Zainab Shaikh, Yusuf Miyanji

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Pilomatrixoma is a benign neoplasm of the hair follicle matrix that is not commonly diagnosed in general practice. This is a case report of a 9-year-old boy who presented with a one-year history of a 19mm x 11 mm swelling in the left infra-orbital region. This was previously undiagnosed in Spain, where the patient resided at the time of initial presentation, due to the language barrier the patient’s family encountered. An ultrasound and magnetic resonance imaging gave useful information regarding surrounding structures for complete tumor excision and indicated that the risk of facial nerve palsy is low. The lesion was surgically excised and a definitive diagnosis was made after histopathology. Pilomatrixoma, although not rare in its occurrence, is rarely this large at the time of excision due to early presentation. This case highlights the importance of including pilomatrixoma in the differential diagnosis of dermal and subcutaneous lesions in the head and neck region, as it is often misdiagnosed due to the lack of awareness of its clinical presentation.

Keywords: pilomatrixoma, swelling, infra-orbital, facial swelling

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Authors: Eghosa Morgan, Bourtarbouch Mahjouba, Heida El Ouahabi, Poluyi Edward, Diawarra Seylan

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Non-AIDS lymphoma, a type of primary central nervous system (CNS) lymphoma is an uncommon aggressive infiltrative malignant tumour involving several sites in the central nervous system, such as the periventricular region and leptomeninges. In this article, the authors presented a 26-year old man with painless progressive right exophthalmos and scalp swelling with no symptoms and signs of intracranial hypertension and hyperthyroidism. Magnetic resonance imaging (MRI) done revealed isointense masses with brilliant homogenous enhancement on contrast administration resembling a meningioma, with a dura tail – like attachment as seen in meningioma. He had surgery for the right orbital tumour and histopathological diagnosis confirmed our suspicion of lymphoma (B type). Steroid was given in the post-operative period which led to significant regression of the tumours, hence its description as ‘vanishing tumour’. He is presently receiving methotrexate-based chemotherapy and subsequently planned for radiotherapy.

Keywords: central nervous system (CNS), meningioma, non-aids lymphoma, orbital

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Authors: Ruth Green, Samantha Milton, Rinal Desai

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Background/Aims: Eye pain/swelling/redness is a common presentation to Barnet General Hospital (a district general hospital), pediatric emergency department, and is managed by both the pediatric and emergency teams. The management of each child differs dramatically depending on the healthcare professional who reviews them. There also appears to be confusion in diagnosis between periorbital cellulitis, pre-septal cellulitis, and orbital cellulitis. Pre septal cellulitis refers to an inflammation of the eyelids and soft tissue anterior to the orbital septum. In contrast, orbital cellulitis is a serious, rapidly progressive infection of soft tissues located posterior to the orbital septum. Pre-septal cellulitis is more prevalent and less serious than orbital cellulitis, although it may be part of a continuous spectrum if untreated. Pre-septal cellulitis should there be diagnosed and treated urgently to prevent spread to the septum. For the purpose of the audit, the term periorbital cellulitis has been used as an umbrella term for all spectrums of this infection. The audit aimed to look at, how as a whole, the department is diagnosing and managing orbital and pre-septal cellulitis. Gold Standard: Patients of the same age and diagnosis should be treated with the same medication, advice, and follow-up. Method: Data was collected retrospectively from pediatric patients ( < 18years) who attended the emergency department from June 2019 to February 2020 who had been coded as pre-septal cellulitis, periorbital cellulitis, orbital cellulitis, or eye pain/swelling/redness. Demographics, signs and symptoms, management, and follow-up were recorded for all patients with any of the diagnoses of pre-septal, periorbital, or orbital cellulitis. A Microsoft Excel spreadsheet was used to record the anonymised data. Results: There were vast discrepancies in the diagnosis, management, and follow-up of patients with periorbital cellulitis. Conclusion/Discussion: The audit concluded there is no uniform approach to managing periorbital cellulitis in Barnet General Hospital Paediatric Emergency Department. Healthcare professionals misdiagnosed conjunctivitis as periorbital cellulitis, and adequate steps did not appear to be documented on excluding red flag signs and symptoms of patients presenting. There was no consistency in follow-up, with some patients having timely phone reviews or clinical reviews for mild symptoms. Advice given by the staff was appropriate, and patients did return when symptoms got worse and were treated accordingly. Plan: Given the inconsistency, a gold standard care pathway or local easily accessible clinical guideline can be developed to help with the diagnosis and management of periorbital cellulitis. Along with this, a teaching session can be carried out for the staff of the pediatric team and emergency department to disseminate the teaching. Following the introduction of a guideline and teaching sessions, patients notes can be re-reviewed to check improvement in patient care.

Keywords: periorbital cellulitis, preseptal cellulitis, orbital cellulitis, erythematous eyelid

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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: Mohamed Ayoub

Abstract:

We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)).

Keywords: natural bond orbital, hydrogen bonding, electron donor, electron acceptor

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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

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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: Mahboobeh Mohadeszadeh, Behzad Padidaran Moghaddam

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In order to measuring dinuclear molybdenum complexes formation constant First,the reactants and the products were optimized separately and then, their frequencies were measured. In next level , with using Hartree-fock (HF) and density functional theory (DFT) methods ,Theoretical studies on the geometrical parameters, electronic properties and vibrational frequencies of dinuclear molybdenum complexes [C40H44Mo2N2O20] were investigated . These calculations were performed with the B3LYP, BPV86, B3PW91 and HF theoretical method using the LANL2DZ (for Mo’s) + 6-311G (for others) basis sets. To estimate the error rate between theoretical data and experimental data, RSquare , SError and RMS values that according with the theoretical and experimental parameters found out DFT methods has more integration with experimental data compare to HF methods. In addition, through electron specification of compounds, the percentage of atomic orbital’s attendance in making molecular orbital’s, atoms electrical charge, the sustainable energy resulting and also HOMO and LUMO orbital’s energy achieved.

Keywords: geometrical parameters, hydrogen bonding, electronic properties, vibrational frequencies

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Authors: E. Esra Kasapbaşı, Büşra Yıldırım

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Weak oxidizing radicals, such as alkyl peroxyl derivatives, react with carotenoids through hydrogen atom transfer to form neutral carotenoid radicals. Using the DFT method, it has been observed that s-cis-β-carotene is more stable than all-transforms. In the context of this study, an attempt is made to explain the reaction mechanism of the isomers of β-carotene, which exhibits antioxidant properties, with n-pentyl peroxide, one of the alkyl peroxyl molecules, using the Density Functional Theory (DFT) method. The cis and transforms of β-carotene are used in the study to determine which form is more reactive. For this purpose, Natural Bond Orbital (NBO) charges of all optimized structures are calculated, and electron transfer is determined by examining electron transitions between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). Additionally, the radical character and reaction mechanism of β-carotene in a radical environment are attempted to be explained based on the calculations. The theoretical inclination of whether β-carotene in cis or transforms is more active in reaction is also discussed. All these calculations are performed in the gas phase using the Integral Equation Formalism Polarizable Continuum Model IEFPCM method with dichloromethane as the solvent.

Keywords: β-carotene, n-pentyl peroxyl radical, DFT, TD-DFT

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Authors: N. Amraoui, D. Hammoutene

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We have performed a theoretical study using dispersion-corrected Density Functional Methods to evaluate a variety of artificial nucleobases as candidates for metal-mediated Hoogsteen-type base pairs. We focus on A-M-T Hoogsteen-type base pair with M=Co(II), Ru(I), Ni(I). All calculations are performed using (ADF 09) program. Metal-mediated Hoogsteen-type base pairs are studied as drug candidates, their geometry optimizations are performed at ZORA/TZ2P/BLYP-D level. The molecular geometries and different energies as total energies, coordination energies, Pauli interactions, orbital interactions and electrostatic energies are determined.

Keywords: chemistry, biology, density functional method, orbital interactions

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Authors: Jihede Haj Messaoud, Hamdi Omar, Hela Fakhfakh Ben Jemia, Chokri Yaich

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The Upper Lutetian alternating marl–limestone succession of Reineche Member was deposited over a warm shallow carbonate platform that permits Nummulites proliferation. High-resolution studies of 30 meters thick Nummulites-bearing Reineche Member, cropping out in Central Tunisia (Jebel Siouf), have been undertaken, regarding pronounced cyclical sedimentary sequences, in order to investigate the periodicity of cycles and their related orbital-scale oceanic and climatic changes. The palaeoenvironmental and palaeoclimatic data are preserved in several proxies obtainable through high-resolution sampling and laboratories measurement and analysis as magnetic susceptibility (MS) and carbonates contents in conjunction with a wireline logging tools. The time series analysis of proxies permits to establish cyclicity orders present in the studied intervals which could be linked to the orbital cycles. MS records provide high-resolution proxies for relative sea level change in Late Lutetian strata. The spectral analysis of MS fluctuations confirmed the orbital forcing by the presence of the complete suite of orbital frequencies in the precession of 23 ka, the obliquity of 41 ka, and notably the two modes of eccentricity of 100 and 405 ka. Regarding the two periodic sedimentary cycles detected by wavelet analysis of proxy fluctuations which coincide with the long-term 405 ka eccentricity cycle, the Reineche Member spanned 0,8 Myr. Wireline logging tools as gamma ray and sonic were used as a proxies to decipher cyclicity and trends in sedimentation and contribute to identifying and correlate units. There are used to constraint the highest frequency cyclicity modulated by a long term wavelength cycling apparently controlled by clay content. Interpreted as a result of variations in carbonate productivity, it has been suggested that the marl-limestone couplets, represent the sedimentary response to the orbital forcing. The calculation of cycle durations through Reineche Member, is used as a geochronometer and permit the astronomical calibration of the geologic time scale. Furthermore, MS coupled with carbonate contents, and fossil occurrences provide strong evidence for combined detrital inputs and marine surface carbonate productivity cycles. These two synchronous processes were driven by the precession index and ‘fingerprinted’ in the basic marl–limestone couplets, modulated by orbital eccentricity.

Keywords: magnetic susceptibility, cyclostratigraphy, orbital forcing, spectral analysis, Lutetian

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Authors: S. Ghammamy, M. Mirzaabdollahiha

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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: Zahra Sadeghian

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This paper reports on the geometrical parameters optimized of the stationary point for the 2,3-Bis(furan-2-yl)pyrazino[2,3-f][1,10]phenanthroline. The calculations are performed using density functional theory (DFT) method at the B3LYP/LanL2DZ level. We determined bond lengths and bond angles values for the compound and calculate the amount of bond hybridization according to the natural bond orbital theory (NBO) too. The energy of frontier orbital (HOMO and LUMO) are computed. In addition, calculated data are accurately compared with the experimental result. This comparison show that the our theoretical data are in reasonable agreement with the experimental values.

Keywords: 2, 3-Bis(furan-2-yl)pyrazino[2, 3-f][1, 10]phenanthroline, density functional theory, theorical calculations, LanL2DZ level, B3LYP level

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Authors: Mohamed Ayoub

Abstract:

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

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

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Authors: Vinay Kant Shankhdhar

Abstract:

Purpose: Maxillary defects are three dimensional and require complex bone and soft tissue reconstruction. Maxillary reconstruction using fibula osteocutaneous flaps in situation requiring orbital floor, orbital wall, palatal defects, and external skin, all at the same time require special planning and multiple osteotomies. We tried to improvise our reconstruction using multiple osteotomies and skin paddle designs for fibula and Flexor Hallucis Longus Muscle. This study aims at discussing the planning and outcome in complex maxillary reconstructions using fibula flaps and soft tissue flaps with or without bone grafts. Material and Methods: From 2011 to 2017 a total of 129 Free fibula flaps were done, 67 required two or more struts, 164 Anterolateral Thigh Flaps, 11 Deep Inferior Epigastric Artery perforator flaps and 3 vertical rectus abdominis muscle flaps with iliac crest bone graft. The age range was 2 to 70 years. The reconstruction was evaluated based on the post-operative rehabilitation including orbital support (prevention of diplopia), oral diet, speech and cosmetic appearance. Results: The follow- up is from 5 years to 1 year. In this series, we observed that the common complications were the de-vascularisation of most distal segment of osteotomised fibula and native skin necrosis. Commonest area of breakdown is the medial canthal region. Plate exposure occurs most commonly at the pyriform sinus. There was extrusion of one non-vascularized bone graft. All these complications were noticed post-radiotherapy. Conclusions: The use of free fibula osteocutaneous flap gives very good results when only alveolar reconstruction is required. The reconstruction of orbital floor with extensive skin loss with post operative radiotherapy has maximum complication rate in long term follow up. A soft tissue flap with non vascularized bone graft may be the best option in such cases.

Keywords: maxilla reconstruction, fibula maxilla, post cancer maxillary reconstruction

Procedia PDF Downloads 134

Authors: Khaled Bahgat

Abstract:

In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

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Authors: Taher S. Ababneh, Taghreed M. A. Jazzazi, Tareq M. A. Alshboul

Abstract:

The inhibiting action against aluminum corrosion by three derivatives of 1,8-bis (benzylideneamino) naphthalene (BN) Schiff base has been investigated by means of DFT quantum chemical calculations at the B3LYP/6-31G(d) level of theory. The derivatives (CBN, NBN and MBN) were prepared from the condensation reaction of 1,8-diaminonaphthalene with substituted benzaldehyde (4-CN, 3-NO₂ and 3,4-(OMe)₂, respectively). Calculations were conducted to study the adsorption of each Schiff base on aluminum surface to evaluate its potential as a corrosion inhibitor. The computational structural features and electronic properties of each derivative such as relative energies and energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been reported. Thermodynamic functions and quantum chemical parameters such as the hardness of the inhibitor, the softness and the electrophilicity index were calculated to determine the derivative of the highest inhibition efficiency.

Keywords: corrosion, aluminum, DFT calculation, 1, 8-diaminonaphthalene, benzaldehyde

Procedia PDF Downloads 348