Search results for: quantum wells
328 The Multiaxial Load Proportionality Effect on the Fracture Surface Topography of Forged Magnesium Alloys
Authors: Andrew Gryguć, Seyed Behzad Behravesh, Hamid Jahed, Mary Wells, Wojciech Macek, Bruce Williams
Abstract:
This extended abstract investigates the influence of the multiaxial loading on the fatigue behavior of forged magnesium through quantitative analysis of its fracture surface topography and mesoscopic cracking orientation. Fatigue tests were performed on hollow tubular sample geometries extracted from closed-die forged AZ80 Mg components, with three different multiaxial strain paths (axial/shear), proportional, 45° out of phase, and 90° out of phase. Regardless of the strain path, fatigue cracks are initiated at the outer surface of the specimen where the combined stress state is largest. Depending on the salient mode of deformation, distinctive features in the fracture surface manifested themselves with different topographic amplitudes, surface roughness, and mesoscopic cracking orientation in the vicinity of the initiation site. The dominant crack propagation path was in the circumferential direction of the hollow tubular specimen (i.e., cracking transverse to the sample axis, with little to no branching), which is congruent with previous findings of low to moderate shear strain energy density (SED) multiaxial loading. For proportional loading, the initiation zone surface morphology was largely flat and striated, whereas, at phase angles of 45° and 90°, the initiation surface became more faceted and inclined. Overall, both a qualitative and quantitative link was developed between the fracture surface morphology and the level of non-proportionality in the loading providing useful insight into the fracture mechanics of forged magnesium as a relevant focus for future study.Keywords: fatigue, fracture, magnesium, forging, fractography, anisotropy, strain energy density, asymmetry, multiaxial fatigue
Procedia PDF Downloads 82327 Inhibitory Attributes of Saudi Honey Against Hospital Acquired Methicillin Resistant Staph. aureus (MRSA) and Acinetobacter baumannii
Authors: Al-Hindi Rashad, Alotibi Ibrahim
Abstract:
The aim of this study was to examine the antibacterial activity of the peroxide components of some locally produced honeys: Toran, Zaitoon (Olive), Shaflah, Saha, Jizan, Rabea Aja, Fakhira, Sedr Aljanoob, Tenhat, Karath and Bareq against two of the drug resistant bacteria; i.e., methicillin resistant Staph. aureus (MRSA, ATCC 43330) and Acinetobacter baumannii. Measurement of the antibacterial activity of honey samples by using the agar well diffusion method was adopted as follows: by using turbidity standard McFaraland 0.5, suspensions of bacterial strains MRSA ATCC 43330 and Acinetobacter baumannii were prepared. By the spreading plate method, 100 µl of the suspension was inoculated onto Muller-Hinton agar medium. On the inoculated agar medium, five wells were made using a sterile cork borer (diameter 5 mm).100 µl of honey dilutions (10%, 30%, 50%, 70% and 100%) were used. The study indicated that the highly effective activity was in some local honey samples such as Toran honey against MRSA, and Shafalah honey against MRSA and Acinetobacter baumannii which showed bactericidal effects at concentrations 70 % to 100 % as well. The majority of local honey samples recorded bacteriostatic effects on MRSA and Acinetobacter baumannii at consternations 50 % and above. In conclusion this investigation indicated that in regard to the majority inhibitory effect on microorganisms, the existing of H2O2 in honey samples together with phenolic content greatly provide a strong antibacterial activities among different types of honey, because in some previous studies the H2O2 content of honey interacts with phenolic content and showed better inhibitory effect than in absent of H2O2.Keywords: antibacterial activity, honey, hospital acquired, Saudi Arabia
Procedia PDF Downloads 492326 Time-Dependent Density Functional Theory of an Oscillating Electron Density around a Nanoparticle
Authors: Nilay K. Doshi
Abstract:
A theoretical probe describing the excited energy states of the electron density surrounding a nanoparticle (NP) is presented. An electromagnetic (EM) wave interacts with a NP much smaller than the incident wavelength. The plasmon that oscillates locally around the NP comprises of excited conduction electrons. The system is based on the Jellium model of a cluster of metal atoms. Hohenberg-Kohn (HK) equations and the variational Kohn-Sham (SK) scheme have been used to obtain the NP electron density in the ground state. Furthermore, a time-dependent density functional (TDDFT) theory is used to treat the excited states in a density functional theory (DFT) framework. The non-interacting fermionic kinetic energy is shown to be a functional of the electron density. The time dependent potential is written as the sum of the nucleic potential and the incoming EM field. This view of the quantum oscillation of the electron density is a part of the localized surface plasmon resonance.Keywords: electron density, energy, electromagnetic, DFT, TDDFT, plasmon, resonance
Procedia PDF Downloads 330325 Natural Gas Flow Optimization Using Pressure Profiling and Isolation Techniques
Authors: Syed Tahir Shah, Fazal Muhammad, Syed Kashif Shah, Maleeha Gul
Abstract:
In recent days, natural gas has become a relatively clean and quality source of energy, which is recovered from deep wells by expensive drilling activities. The recovered substance is purified by processing in multiple stages to remove the unwanted/containments like dust, dirt, crude oil and other particles. Mostly, gas utilities are concerned with essential objectives of quantity/quality of natural gas delivery, financial outcome and safe natural gas volumetric inventory in the transmission gas pipeline. Gas quantity and quality are primarily related to standards / advanced metering procedures in processing units/transmission systems, and the financial outcome is defined by purchasing and selling gas also the operational cost of the transmission pipeline. SNGPL (Sui Northern Gas Pipelines Limited) Pakistan has a wide range of diameters of natural gas transmission pipelines network of over 9125 km. This research results in answer a few of the issues in accuracy/metering procedures via multiple advanced gadgets for gas flow attributes after being utilized in the transmission system and research. The effects of good pressure management in transmission gas pipeline network in contemplation to boost the gas volume deposited in the existing network and finally curbing gas losses UFG (Unaccounted for gas) for financial benefits. Furthermore, depending on the results and their observation, it is directed to enhance the maximum allowable working/operating pressure (MAOP) of the system to 1235 PSIG from the current round about 900 PSIG, such that the capacity of the network could be entirely utilized. In gross, the results depict that the current model is very efficient and provides excellent results in the minimum possible time.Keywords: natural gas, pipeline network, UFG, transmission pack, AGA
Procedia PDF Downloads 95324 Structural and Magnetic Properties of Mn-Doped 6H-SiC
Authors: M. Al Azri, M. Elzain, K. Bouziane, S. M. Chérif
Abstract:
n-Type 6H-SiC(0001) substrates were implanted with three fluencies of Mn+ 5x1015 Mn/cm2 (Mn content: 0.7%), 1x1016 (~2 %), and 5x1016 cm–2 (7%) with implantation energy of 80 keV and substrate temperature of 365ºC. The samples were characterized using Rutherford Backscattering and Channeling Spectroscopy (RBS/C), High-Resolution X-Ray Diffraction technique (HRXRD), micro-Raman Spectroscopy (μRS), and Superconducting Quantum Interference Device (SQUID) techniques. The aim of our work is to investigate implantation induced defects with dose and to study any correlation between disorder-composition and magnetic properties. In addition, ab-initio calculations were used to investigate the structural and magnetic properties of Mn-doped 6H-SiC. Various configurations of Mn sites and vacancy types were considered. The calculations showed that a substitutional Mn atom at Si site possesses larger magnetic moment than Mn atom at C site. A model is introduced to explain the dependence of the magnetic structure on site occupation. The magnetic properties of ferromagnetically (FM) and antiferromagnetically (AFM) coupled pairs of Mn atoms with and without neighboring vacancies have also been explored.Keywords: ab-initio calculations, diluted magnetic semiconductors, magnetic properties, silicon carbide
Procedia PDF Downloads 324323 Generalized Uncertainty Principle Modified Hawking Radiation in Bumblebee Gravity
Authors: Sara Kanzi, Izzet Sakalli
Abstract:
The effect of Lorentz symmetry breaking (LSB) on the Hawking radiation of Schwarzschild-like black hole found in the bumblebee gravity model (SBHBGM) is studied in the framework of quantum gravity. To this end, we consider Hawking radiation spin-0 (bosons) and spin-12particles (fermions), which go in and out through the event horizon of the SBHBGM. We use the modified Klein-Gordon and Dirac equations, which are obtained from the generalized uncertainty principle (GUP) to show how Hawking radiation is affected by the GUP and LSB. In particular, we reveal that independent of the spin of the emitted particles, GUP causes a change in the Hawking temperature of the SBHBGM. Furthermore, we compute the semi-analytic greybody factors (for both bosons and fermions) of the SBHBGM. Thus, we reveal that LSB is effective on the greybody factor of the SBHBGM such that its redundancy decreases the value of the greybody factor. Our findings are graphically depicted.Keywords: bumblebee gravity model, Hawking radiation, generalized uncertainty principle, Lorentz symmetry breaking
Procedia PDF Downloads 136322 Diffuse CO₂ Degassing to Study Blind Geothermal Systems: The Acoculco, Puebla (Mexico) Case Study
Authors: Mirna Guevara, Edgar Santoyo, Daniel Perez-Zarate, Erika Almirudis
Abstract:
The Acoculco caldera located in Puebla (Mexico) has been preliminary identified as a blind hot-dry rock geothermal system. Two drilled wells suggest the existence of high temperatures >300°C and non-conventional tools are been applied to study this system. A comprehensive survey of soil-gas (CO₂) flux measurements (1,500 sites) was carried out during the dry seasons over almost two years (2015 and 2016). Isotopic analyses of δ¹³CCO₂ were performed to discriminate the origin source of the CO2 fluxes. The soil CO2 flux measurements were made in situ by the accumulation chamber method, whereas gas samples for δ13CCO2 were selectively collected from the accumulation chamber with evacuated gas vials via a septum. Two anomalous geothermal zones were identified as a result of these campaigns: Los Azufres (19°55'29.4'' N; 98°08'39.9'' W; 2,839 masl) and Alcaparrosa (19°55'20.6'' N; 98°08'38.3'' W; 2,845 masl). To elucidate the origin of the C in soil CO₂ fluxes, the isotopic signature of δ¹³C was used. Graphical Statistical Analysis (GSA) and a three end-member mixing diagram were used to corroborate the presence of distinctive statistical samples, and trends for the diffuse gas fluxes. Spatial and temporal distributions of the CO₂ fluxes were studied. High CO₂ emission rates up to 38,217 g/m2/d and 33,706 g/m2/d were measured for the Los Azufres and Alcaparrosa respectively; whereas the δ¹³C signatures showed values ranging from -3.4 to -5.5 o/oo for both zones, confirming their magmatic origin. This study has provided a valuable framework to set the direction of further exploration campaigns in the Acoculco caldera. Acknowledgements: The authors acknowledge the funding received from CeMIE-Geo P09 project (SENER-CONACyT).Keywords: accumulation chamber method, carbon dioxide, diffusive degassing, geothermal exploration
Procedia PDF Downloads 265321 Photophysics and Torsional Dynamics of Thioflavin T in Deep Eutectic Solvents
Authors: Rajesh Kumar Gautam, Debabrata Seth
Abstract:
Thioflavin-T (ThT) play a key role of an important biologically active fluorescent sensor for amyloid fibrils. ThT molecule has been developed a method to detect the analysis of different type of diseases such as neurodegenerative disorders, Alzheimer’s, Parkinson’s, and type II diabetes. ThT was used as a fluorescent marker to detect the formation of amyloid fibril. In the presence of amyloid fibril, ThT becomes highly fluorescent. ThT undergoes twisting motion around C-C bonds of the two adjacent benzothiazole and dimethylaniline aromatic rings, which is predominantly affected by the micro-viscosity of the local environment. The present study articulates photophysics and torsional dynamics of biologically active molecule ThT in the presence of deep-eutectic solvents (DESs). DESs are environment-friendly, low cost and biodegradable alternatives to the ionic liquids. DES resembles ionic liquids, but the constituents of a DES include a hydrogen bond donor and acceptor species, in addition to ions. Due to the presence of the H-bonding network within a DES, it exhibits structural heterogeneity. Herein, we have prepared two different DESs by mixing urea with choline chloride and N, N-diethyl ethanol ammonium chloride at ~ 340 K. It was reported that deep eutectic mixture of choline chloride with urea gave a liquid with a freezing point of 12°C. We have experimented by taking two different concentrations of ThT. It was observed that at higher concentration of ThT (50 µM) it forms aggregates in DES. The photophysics of ThT as a function of temperature have been explored by using steady-state, and picoseconds time-resolved fluorescence emission spectroscopic techniques. From the spectroscopic analysis, we have observed that with rising temperature the fluorescence quantum yields and lifetime values of ThT molecule gradually decreases; this is the cumulative effect of thermal quenching and increase in the rate of the torsional rate constant. The fluorescence quantum yield and fluorescence lifetime decay values were always higher for DES-II (urea & N, N-diethyl ethanol ammonium chloride) than those for DES-I (urea & choline chloride). This was mainly due to the presence of structural heterogeneity of the medium. This was further confirmed by comparison with the activation energy of viscous flow with the activation energy of non-radiative decay. ThT molecule in less viscous media undergoes a very fast twisting process and leads to deactivation from the photoexcited state. In this system, the torsional motion increases with increasing temperature. We have concluded that beside bulk viscosity of the media, structural heterogeneity of the medium play crucial role to guide the photophysics of ThT in DESs. The analysis of the experimental data was carried out in the temperature range 288 ≤ T = 333K. The present articulate is to obtain an insight into the DESs as media for studying various photophysical processes of amyloid fibrils sensing molecule of ThT.Keywords: deep eutectic solvent, photophysics, Thioflavin T, the torsional rate constant
Procedia PDF Downloads 162320 India’s Emigration Act: Its Emergence and Changes
Authors: Sudhaveni Naresh
Abstract:
Emigration is not a new phenomenon in India but globalization has reinforced it. India has been a source of emigrants for many countries for a long period. Over 25 million Indian diaspora is spread across the world. Historically, during the British rule indenture labour from India was sent to other colonies. To regulate indentured emigration and to provide a mechanism for emigration, the British India government enacted Emigration Act, 1922. After independence, a majority of unskilled and semi-skilled labour emigrated to Gulf and South-East Asia, whereas white-collar workers preferred North America, Europe and Australia. They are contributing to both the economies in origin and destination. Due to increasing quantum of emigration, the Ministry of Labour enacted Emigration Act, 1983, which deals with the emigration of Indian workers for overseas employment on contractual basis, seeks to safeguard emigrants’ interest and ensures their welfare. The paper explains the reason behind enacting Emigration Act, 1983, and the changes in the form of an Emigration (Amendment) Rules, 2009. This paper examines the current status, effectiveness of the Act and rules.Keywords: economic growth, emigrants, Emigration Act 1983, remittance
Procedia PDF Downloads 336319 The Structure of Southern Tunisian Atlas Deformation Front: Integrated Geological and Geophysical Interpretation
Authors: D. Manai, J. Alvarez-Marron, M. Inoubli
Abstract:
The southern Tunisian Atlas is a part of the wide Cenozoic intracontinental deformation that affected North Africa as a result of convergence between African and Eurasian plates. The Southern Tunisian Atlas Front (STAF) corresponds to the chotts area that covers several hundreds of Km² and represents a 60 km wide transition between the deformed Tunisian Atlas to the North and the undeformed Saharan platform to the South. It includes three morphostructural alignments, a fold and thrust range in the North, a wide depression in the middle and a monocline to horizontal zone to the south. Four cross-sections have been constructed across the chotts area to illustrate the structure of the Southern Tunisian Atlas Front based on integrated geological and geophysical data including geological maps, petroleum wells, and seismic data. The fold and thrust zone of the northern chotts is interpreted as related to a detachment level near the Triassic-Jurassic contact. The displacement of the basal thrust seems to die out progressively under the Fejej antiform and it is responsible to the south dipping of the southern chotts range. The restoration of the cross-sections indicates that the Southern Tunisian Atlas front is a weakly deformed wide zone developed during the Cenozoic inversion with a maximum calculated shortening in the order of 1000 m. The wide structure of this STAF has been influenced by a pre-existing large thickness of upper Jurassic-Aptian sediments related to the rifting episodes associated to the evolution of Tethys in the Maghreb. During Jurassic to Aptian period, the chotts area corresponded to a highly subsiding basin.Keywords: Southern Tunisian Atlas Front, subsident sub- basin, wide deformation, balanced cross-sections.
Procedia PDF Downloads 149318 Socioeconomic Impact of Marine Invertebrates Collection on Chuiba and Maringanha Beaches
Authors: Siran Offman, Hermes Pacule, Teofilo Nhamuhuco
Abstract:
Marine invertebrates are very important for the livelihood of coastal communities, particularly in Pemba City. The study was conducted From June 2011 to March 2012. The aim of this study is to determine the socioeconomic impact of collecting marine invertebrates in communities and Chuiba Maringanha. Data were collected biweekly during the spring tide ebb in the intertidal zone, and through structured surveys, the confrontation of data was done through direct observation in the neighborhoods. In total 40 collectors was surveyed and it was found that activity of collecting marine invertebrates is practiced by women 57.2% and men 42.5%. Their ages ranged from 9 to 45 years, and the range was 25-32 dominant with 30.5% and collection practice 5-7 times per week they spend about 4-6 hours a day. The collection methods are direct harvesting by hand aided by knives, sharp irons, and transport use pots, buckets, basins, shawls. Were identified in total 8 marketable species namely: Octopus vulgaris 8.6 Kg, Cyprea Tigers 7 units, Cypraea annulus 48 kg, 40 kg holuturias, Cyprea bully, Atrina vexilium 10 kg, Modiulus philiphinarum and lambis lambis. The species with the greatest economic value are sea cucumber (3 Usd/ kg) and Octopus vulgaris ( 2.5 Usd/ kg) more commercialized. The socio-economic impacts on communities of collectors the average income of collectors varies from 0.5 to 5 Usd/ day and the money are intended to purchase food and agricultural instruments. The other socioeconomics impacts are illiteracy with 36% dropout, and 28% have never studied 87% of unemployed collectors, a high number of family members, weak economic power, poor housing made the basis of local materials and relies on community wells to access water, and most do not have electric power.Keywords: socio-economic, impacts, collecting marine invertebrates, communities
Procedia PDF Downloads 320317 The Role of Psychosis Proneness in the Association of Metacognition with Psychological Distress in Non-Clinical Population
Authors: Usha Barahmand, Ruhollah Heydari Sheikh Ahmad
Abstract:
Distress refers to an unpleasant metal state or emotional suffering marked by negative affect such as depression (e.g., lost interest; sadness; hopelessness), anxiety (e.g., restlessness; feeling tense). These negative affect have been mostly suggested to be concomitant of metal disorders such as positive psychosis symptoms and also of proneness to psychotic features in non-clinical population. Psychotic features proneness including hallucination, delusion and schizotypal traits, have been found to be associated with metacognitive beliefs. Metacognition has been conceptualized as ‘thinking about thoughts, monitoring and controlling of cognitive processes’. The aim of the current study was to investigate the role of psychosis proneness in the association of metacognitions and distress. We predicted psychosis proneness would mediate the association of metacognitive beliefs and the distress. A sample of 420 university students was randomly recruited to endorse questionnaires of the study that consisted of DASS-21questionnaire for assessing levels of distress, Cartwright–Hatton & Wells, Meta-cognitions Questionnaire (MCQ-30) for assessing metacognitive beliefs, Launay-Slade Hallucination Scale-revised (LSHS-R), Peters et al. Delusions Inventory, Schizotypal Personality Questionnaire-Brief. Conducting a bootstrapping approach in order to investigate our hypothesis, the result showed that there was no a direct association between metacognitive dimensions and psychological distress and psychosis proneness significantly mediated the association. Finding suggested that individuals with dysfunctional metacognitive beliefs experience high levels of distress if they are prone to psychosis symptoms. In other words, psychosis proneness is a path through which individuals with dysfunctional metacognitions experience high levels of psychological distress.Keywords: metacognition, non-clinical population, psychological distress, psychosis proneness
Procedia PDF Downloads 340316 Mapping of Risks and Opportunities for Adolescents Girls’ Sexual and Reproductive Health in Peri-Urban Setting in Mwanza, Tanzania
Authors: Soori Nnko, Zaina Mchome, John Dusabe, Angela Obasi
Abstract:
In sub-Saharan Africa, adolescent girls living in urban and periurban settings are among the groups at increased risk of getting sexually transmitted infections. One of the challenges to improve uptake of sexual and reproductive health (SRH) services among adolescents is linked to little appreciation about their vulnerability and the knowledge on availability of the SRH services. Objective: This study assesses adolescents’ perceptions on risks for SRH problems and the availability of services to prevent against SRH problems. Methodology: The study was conducted in March 2011 in Mwanza region, Tanzania. Data collection techniques included 18 Participatory Group Discussions and 17 In-depth Interviews with adolescents and young mothers aged 15-20 years. Results: Adolescents indicated that risk places included their homes, bushes, commercial centers, roadsides as well as school settings. Risk for having unprotected sex varied depending on where you are, and the time of the day. For example, collection of firewood in the bushes or water from the wells exposed girls to men who forced or lured them to have sex. The girls reported to encounter motorcyclists who offered the ride in exchange for sex. Girls also knew myriads places to seek SRH services, including public and private clinics, drug shops and traditional healers. Despite being aware of risky environment, and places to seek the services, access to SRH services were limited due to the stigma and negative attitude of community regarding adolescents’ utilization of SRH services. Conclusion: Adolescents are exposed to various risky environments, yet due to social stigma they have difficult to access the available SRH services.Keywords: adolescent girls, sexual and reproductive health, AIDS, risk, opportunities, interventions, sub Saharan africa
Procedia PDF Downloads 443315 Transient Performance Analysis of Gate Inside Junctionless Transistor (GI-JLT)
Authors: Sangeeta Singh, Pankaj Kumar, P. N. Kondekar
Abstract:
In this paper, the transient device performance analysis of n-type Gate Inside Junctionless Transistor (GIJLT)has been evaluated. 3-D Bohm Quantum Potential (BQP)transport device simulation has been used to evaluate the delay and power dissipation performance. GI-JLT has a number of desirable device parameters such as reduced propagation delay, dynamic power dissipation, power and delay product, intrinsic gate delay and energy delay product as compared to Gate-all-around transistors GAA-JLT. In addition to this, various other device performance parameters namely, on/off current ratio, short channel effects (SCE), transconductance Generation Factor(TGF) and unity gain cut-off frequency (fT) and subthreshold slope (SS) of the GI-JLT and Gate-all-around junctionless transistor(GAA-JLT) have been analyzed and compared. GI-JLT shows better device performance characteristics than GAA-JLT for low power and high frequency applications, because of its larger gate electrostatic control on the device operation.Keywords: gate-inside junctionless transistor GI-JLT, gate-all-around junctionless transistor GAA-JLT, propagation delay, power delay product
Procedia PDF Downloads 577314 Physico-Chemical Characteristics and Possibilities of Utilization of Elbasan Thermal Waters
Authors: Elvin Çomo, Edlira Tako, Albana Hasimi, Rrapo Ormeni, Olger Gjuzi, Mirela Ndrita
Abstract:
In Albania, only low enthalpy geothermal springs and wells are known, the temperatures of some of them are almost at the upper limits of low enthalpy, reaching over 60°C. These resources can be used to improve the country's energy balance, as well as for profitable economic purposes. The region of Elbasan has the greatest geothermal energy potential in Albania. This bass is one of the most popular and used in our country. This area is a surface with a number of sources, located in the form of a chain, in the sector between Llixha and Hidraj and constitutes a thermo-mineral basin with stable discharge and high temperature. The sources of Elbasan Springs, with the current average flow of thermo mineral water of 12-18 l/s and its temperature 55-65oC, have specific reserves of 39.6 GJ/m2 and potential power to install 2760 kW. For the assessment of physico-chemical parameters and heavy metals, water samples were taken at 5 monitoring stations throughout the year 2022. The levels of basic parameters were analyzed using ISO, EU and APHA 21-th edition standard methods. This study presents the current state of the physico-chemical parameters of this thermal basin, the evaluation of these parameters for curative activities and for industrial processes, as well as the integrated utilization of geothermal energy. Possibilities for using thermomineral waters for heating homes in the area around them or even further, depending on the flow from the source or geothermal well. Sensitization of Albanian investors, medical research and the community for the high economic and curative effectiveness, for the integral use of geothermal energy in this area and the development of the tourist sector. An analysis of the negative environmental impact from the use of thermal water is also provided.Keywords: geothermal energy, Llixha, physic-chemical parameters, thermal water
Procedia PDF Downloads 138313 Nonequilibrium Effects in Photoinduced Ultrafast Charge Transfer Reactions
Authors: Valentina A. Mikhailova, Serguei V. Feskov, Anatoly I. Ivanov
Abstract:
In the last decade the nonequilibrium charge transfer have attracted considerable interest from the scientific community. Examples of such processes are the charge recombination in excited donor-acceptor complexes and the intramolecular electron transfer from the second excited electronic state. In these reactions the charge transfer proceeds predominantly in the nonequilibrium mode. In the excited donor-acceptor complexes the nuclear nonequilibrium is created by the pump pulse. The intramolecular electron transfer from the second excited electronic state is an example where the nuclear nonequilibrium is created by the forward electron transfer. The kinetics of these nonequilibrium reactions demonstrate a number of peculiar properties. Most important from them are: (i) the absence of the Marcus normal region in the free energy gap law for the charge recombination in excited donor-acceptor complexes, (ii) extremely low quantum yield of thermalized charge separated state in the ultrafast charge transfer from the second excited state, (iii) the nonexponential charge recombination dynamics in excited donor-acceptor complexes, (iv) the dependence of the charge transfer rate constant on the excitation pulse frequency. This report shows that most of these kinetic features can be well reproduced in the framework of stochastic point-transition multichannel model. The model involves an explicit description of the nonequilibrium excited state formation by the pump pulse and accounts for the reorganization of intramolecular high-frequency vibrational modes, for their relaxation as well as for the solvent relaxation. The model is able to quantitatively reproduce complex nonequilibrium charge transfer kinetics observed in modern experiments. The interpretation of the nonequilibrium effects from a unified point of view in the terms of the multichannel point transition stochastic model allows to see similarities and differences of electron transfer mechanism in various molecular donor-acceptor systems and formulates general regularities inherent in these phenomena. The nonequilibrium effects in photoinduced ultrafast charge transfer which have been studied for the last 10 years are analyzed. The methods of suppression of the ultrafast charge recombination, similarities and dissimilarities of electron transfer mechanism in different molecular donor-acceptor systems are discussed. The extremely low quantum yield of the thermalized charge separated state observed in the ultrafast charge transfer from the second excited state in the complex consisting of 1,2,4-trimethoxybenzene and tetracyanoethylene in acetonitrile solution directly demonstrates that its effectiveness can be close to unity. This experimental finding supports the idea that the nonequilibrium charge recombination in the excited donor-acceptor complexes can be also very effective so that the part of thermalized complexes is negligible. It is discussed the regularities inherent to the equilibrium and nonequilibrium reactions. Their fundamental differences are analyzed. Namely the opposite dependencies of the charge transfer rates on the dynamical properties of the solvent. The increase of the solvent viscosity results in decreasing the thermal rate and vice versa increasing the nonequilibrium rate. The dependencies of the rates on the solvent reorganization energy and the free energy gap also can considerably differ. This work was supported by the Russian Science Foundation (Grant No. 16-13-10122).Keywords: Charge recombination, higher excited states, free energy gap law, nonequilibrium
Procedia PDF Downloads 325312 Drippers Scaling Inhibition of the Localized Irrigation System by Green Inhibitors Based on Plant Extracts
Authors: Driouiche Ali, Karmal Ilham
Abstract:
The Agadir region is characterized by a dry climate, ranging from arid attenuated by oceanic influences to hyper-arid. The water mobilized in the agricultural sector of greater Agadir is 95% of underground origin and comes from the water table of Chtouka. The rest represents the surface waters of the Youssef Ben Tachfine dam. These waters are intended for the irrigation of 26880 hectares of modern agriculture. More than 120 boreholes and wells are currently exploited. Their depth varies between 10 m and 200 m and the unit flow rates of the boreholes are 5 to 50 l/s. A drop in the level of the water table of about 1.5 m/year, on average, has been observed during the last five years. Farmers are thus called upon to improve irrigation methods. Thus, localized or drip irrigation is adopted to allow rational use of water. The importance of this irrigation system is due to the fact that water is applied directly to the root zone and its compatibility with fertilization. However, this irrigation system faces a thorny problem which is the clogging of pipes and drippers. This leads to a lack of uniformity of irrigation over time. This so-called scaling phenomenon, the consequences of which are harmful (cleaning or replacement of pipes), leads to considerable unproductive expenditure. The objective set by this work is the search for green inhibitors likely to prevent this phenomenon of scaling. This study requires a better knowledge of these waters, their physico-chemical characteristics and their scaling power. Thus, using the "LCGE" controlled degassing technique, we initially evaluated, on pure calco-carbonic water at 30°F, the scaling-inhibiting power of some available plant extracts in our region of Souss-Massa. We then carried out a comparative study of the efficacy of these green inhibitors. The action of the most effective green inhibitor on real agricultural waters was then studied.Keywords: green inhibitors, localized irrigation, plant extracts, scaling inhibition
Procedia PDF Downloads 82311 Precambrian/Neoproterozoic Sediments of the Sirt Basin, Libya: New Palynological Evidence
Authors: Ali D. El-mehdawi, Ibrahim E. Elkanouni
Abstract:
Thick pre-Upper Cretaceous sandstones, sandstones intercalated with red/black shale or quarzitic sandstones, traditionally known to range in age from Cambrian to Early Cretaceous, mostly overlie the subsurface basement rocks of the Sirt Basin of Libya. These sediments known as Nubian, Sarir, Amal or Cambro-Ordovician sandstones. They are usually barren of any age datable palynomorphs and microfossils and represent the main hydrocarbon reservoirs in the basin. As a part of an ongoing regional project concerned with revision and updating of the stratigraphic nomenclature of the Sirt Basin and adjacent areas, sixteen core and ditch cutting samples from four wells penetrating the known Cambro-Ordovician sediments in the central and eastern parts of the basin were examined palynologicaly to investigate its age and the depositional paleoenvironment. The samples proved to be barren or yielded rare palynomorph assemblage, which dominated by dark grey to black small and large-sized sphaeromorph acritarchs assemblage of leiosphaerid types. The dominated species are Kildinosphaera chagrinata, K. cf. chagrinata, Kildinella ripheica, Kilinella timanica, Leiosphaeridia asperata and Leiosphaeridia spp. These leiosphaerides assemblage are comparable to those have been reported from the Late Precambrian, late Riphean age in Cyrenaica Platform, NE Libya, and would indicated shallow marine depositional environment. The age assignment suggests that this interval most probably equates to Mourizide, Bir Bayai and Wadi alHayt formations known in the Murzuq, Kufrah and Cyrenaica areas, respectively. This study proves the presence of Precambrian sediments in Jaghbub high and Amal Platform in the eastern part of Sirt Basin and probably in Maradah Trough and Aj Jahamah/Zoltun Platform northwestern part of the Sirt Basin.Keywords: palynology, leiosphaerides, precambrian, sirt basin, libya
Procedia PDF Downloads 83310 Thermodynamics of Stable Micro Black Holes Production by Modeling from the LHC
Authors: Aref Yazdani, Ali Tofighi
Abstract:
We study a simulative model for production of stable micro black holes based on investigation on thermodynamics of LHC experiment. We show that how this production can be achieved through a thermodynamic process of stability. Indeed, this process can be done through a very small amount of powerful fuel. By applying the second law of black hole thermodynamics at the scale of quantum gravity and perturbation expansion of the given entropy function, a time-dependent potential function is obtained which is illustrated with exact numerical values in higher dimensions. Seeking for the conditions for stability of micro black holes is another purpose of this study. This is proven through an injection method of putting the exact amount of energy into the final phase of the production which is equivalent to the same energy injection into the center of collision at the LHC in order to stabilize the produced particles. Injection of energy into the center of collision at the LHC is a new pattern that it is worth a try for the first time.Keywords: micro black holes, LHC experiment, black holes thermodynamics, extra dimensions model
Procedia PDF Downloads 144309 Metal-Semiconductor-Metal Photodetector Based on Porous In0.08Ga0.92N
Authors: Saleh H. Abud, Z. Hassan, F. K. Yam
Abstract:
Characteristics of MSM photodetector based on a porous In0.08Ga0.92N thin film were reported. Nanoporous structures of n-type In0.08Ga0.92N/AlN/Si thin films were synthesized by photoelectrochemical (PEC) etching at a ratio of 1:4 of HF:C2H5OH solution for 15 min. The structural and optical properties of pre- and post-etched thin films were investigated. Field emission scanning electron microscope and atomic force microscope images showed that the pre-etched thin film has a sufficiently smooth surface over a large region and the roughness increased for porous film. Blue shift has been observed in photoluminescence emission peak at 300 K for porous sample. The photoluminescence intensity of the porous film indicated that the optical properties have been enhanced. A high work function metals (Pt and Ni) were deposited as a metal contact on the porous films. The rise and recovery times of the devices were investigated at 390 nm chopped light. Finally, the sensitivity and quantum efficiency were also studied.Keywords: porous InGaN, photoluminescence, SMS photodetector, atomic force microscopy
Procedia PDF Downloads 489308 Potential of Enhancing Oil Recovery in Omani Oil Fields via Biopolymer Injection
Authors: Yahya Al-Wahaibi, Saif Al-Bahry, Abdulkadir Elshafie, Ali Al-Bemani, Sanket Joshi
Abstract:
Microbial enhanced oil recovery is one of the most economical and efficient methods for extending the life of production wells in a declining reservoir. There are a variety of metabolites produced by microorganisms that can be useful for oil recovery, like biopolymers-polysaccharides secreted by microbes, biodegradable thus environmentally friendly. Some fungi like Schizophyllum commune (a type of mushroom), and Aureobasidium pullulans are reported to produce biopolymers-schizophyllan and pullulan. Hence, we have procured a microbial strain (Schizophyllum commune) from American Type Culture Collection, which is reported for producing a biopolymer and also isolated several Omani strains of Aureobasidium pullulans from different samples. Studies were carried out for maintenance of the strains and primary screening of production media and environmental conditions for growth of S. commune and Omani A. pullulans isolates, for 30 days. The observed optimum growth and production temperature was ≤35 °C for S. commune and Omani A. pullulans isolates. Better growth was observed for both types of fungi under shaking conditions. The initial yield of lyophilized schizophyllan was ≥3.0 g/L, and the yield of pullulan was ≥0.5g/L. Both schizophyllan and pullulan were extracted in crude form and were partially identified by Fourier transform infrared spectroscopy (FTIR), which showed partial similarity in chemical structure with published biopolymers. The produced pullulan and schizophyllan increased the viscosity from 9-20 cp of the control media (without biopolymer) to 20 - 121.4 cp of the cell free broth at 0.1 s-1 shear rate at range of temperatures from 25–45 °C. Enhanced biopolymer production and its physicochemical and rheological properties under different environmental conditions (different temperatures, salt concentrations and wide range of pH), complete characterization and effects on oil recovery enhancement were also investigated in this study.Keywords: Aureobasidium pullulans, biopolymer, oil recovery enhancement, Schizophyllum commune
Procedia PDF Downloads 389307 Multi-source Question Answering Framework Using Transformers for Attribute Extraction
Authors: Prashanth Pillai, Purnaprajna Mangsuli
Abstract:
Oil exploration and production companies invest considerable time and efforts to extract essential well attributes (like well status, surface, and target coordinates, wellbore depths, event timelines, etc.) from unstructured data sources like technical reports, which are often non-standardized, multimodal, and highly domain-specific by nature. It is also important to consider the context when extracting attribute values from reports that contain information on multiple wells/wellbores. Moreover, semantically similar information may often be depicted in different data syntax representations across multiple pages and document sources. We propose a hierarchical multi-source fact extraction workflow based on a deep learning framework to extract essential well attributes at scale. An information retrieval module based on the transformer architecture was used to rank relevant pages in a document source utilizing the page image embeddings and semantic text embeddings. A question answering framework utilizingLayoutLM transformer was used to extract attribute-value pairs incorporating the text semantics and layout information from top relevant pages in a document. To better handle context while dealing with multi-well reports, we incorporate a dynamic query generation module to resolve ambiguities. The extracted attribute information from various pages and documents are standardized to a common representation using a parser module to facilitate information comparison and aggregation. Finally, we use a probabilistic approach to fuse information extracted from multiple sources into a coherent well record. The applicability of the proposed approach and related performance was studied on several real-life well technical reports.Keywords: natural language processing, deep learning, transformers, information retrieval
Procedia PDF Downloads 193306 Effect of Z-VAD-FMK on in Vitro Viability of Dog Follicles
Authors: Leda Maria Costa Pereira, Maria Denise Lopes, Nucharin Songsasen
Abstract:
Mammalian ovaries contain thousands of follicles that eventually degenerate or die after culture in vitro. Caspase-3 is a key enzyme that regulating cell death. Our objective was to examine the influence of anti-apoptotic drug Z-VAD-FMK (pan-caspase inhibitor) on in vitro viability of dog follicles within the ovarian cortex. Ovaries were obtained from prepubertal (age, 2.5–6 months) and adult (age, 8 months to 2 years) bitches and ovarian cortical fragments were recovered. The cortices were then incubated on 1.5% (w/v) agarose gel blocks within a 24-wells culture plate (three cortical pieces/well) containing Minimum Essential Medium Eagle - Alpha Modification (Alpha MEM) supplemented with 4.2 µg/ml insulin, 3.8 µg/ml transferrin, 5 ng/ml selenium, 2 mM L-glutamine, 100 µg/mL of penicillin G sodium, 100 µg/mL of streptomycin sulfate, 0.05 mM ascorbic acid, 10 ng/mL of FSH and 0.1% (w/v) polyvinyl alcohol in humidified atmosphere of 5% CO2 and 5% O2. The cortices were divided in six treatment groups: 1) 10 ng/mL EGF (EGF V0); 2) 10 ng/mL of EGF plus 1 mM Z-VAD-FMK (EGF V1); 3) 10 ng/mL of EGF and 10 mM Z-VAD-FMK (EGF V10); 4) 1 mM Z-VAD-FMK; 5) 10 mM Z-VAD-FMK and (6) no EGF and Z-VAD-FMK supplementation. Ovarian follicles within the tissues were processed for histology and assessed for follicle density, viability (based on morphology) and diameter immediately after collection (Control) or after 3 or 7 days of in vitro incubation. Comparison among fresh and culture treatment group was performed using ANOVA test. There were no differences (P > 0.05) in follicle density and viability among different culture treatments. However, there were differences in this parameter between culture days. Specifically, culturing tissue for 7 days resulted in significant reduction in follicle viability and density, regardless of treatments. We found a difference in size between culture days when these follicles were cultured using 10 mM Z-VAD-FMK or 10 ng/mL EGF (EGF V0). In sum, the finding demonstrated that Z-VAD-FMK at the dosage used in the present study does not provide the protective effect to ovarian tissue during in vitro culture. Future studies should explore different Z-VAD-FMK dosages or other anti-apoptotic agent, such as surviving in protecting ovarian follicles against cell death.Keywords: anti apoptotic drug, bitches, follicles, Z-VAD-FMK
Procedia PDF Downloads 361305 Lanthanide-Mediated Aggregation of Glutathione-Capped Gold Nanoclusters Exhibiting Strong Luminescence and Fluorescence Turn-on for Sensing Alkaline Phosphatase
Authors: Jyun-Guo You, Wei-Lung Tseng
Abstract:
Herein, this study represents a synthetic route for producing highly luminescent AuNCs based on the integration of two concepts, including thiol-induced luminescence enhancement of ligand-insufficient GSH-AuNCs and Ce3+-induced aggregation of GSH-AuNCs. The synthesis of GSH-AuNCs was conducted by modifying the previously reported procedure. To produce more Au(I)-GSH complexes on the surface of ligand-insufficient GSH-AuNCs, the extra GSH is added to attach onto the AuNC surface. The formed ligand-sufficient GSH-AuNCs (LS-GSH-AuNCs) emit relatively strong luminescence. The luminescence of LS-GSH-AuNCs is further enhanced by the coordination of two carboxylic groups (pKa1 = 2 and pKa2 = 3.5) of GSH and lanthanide ions, which induce the self-assembly of LS-GSH-AuNCs. As a result, the quantum yield of the self-assembled LS-GSH-AuNCs (SA-AuNCs) was improved to be 13%. Interestingly, the SA-AuNCs were dissembled into LS-GSH-AuNCs in the presence of adenosine triphosphate (ATP) because of the formation of the ATP- lanthanide ion complexes. Our assay was employed to detect alkaline phosphatase (ALP) activity over the range of 0.1−10 U/mL with a limit of detection (LOD) of 0.03 U/mL.Keywords: self-assembly, lanthanide ion, adenosine triphosphate, alkaline phosphatase
Procedia PDF Downloads 170304 Geoelectical Resistivity Method in Aquifer Characterization at Opic Estate, Isheri-Osun River Basin, South Western Nigeria
Authors: B. R. Faleye, M. I. Titocan, M. P. Ibitola
Abstract:
Investigation was carried out at Opic Estate in Isheri-Osun River Basin environment using Electrical Resistivity method to study saltwater intrusion into a fresh water aquifer system from the proximal estuarine water body. The investigation is aimed at aquifer characterisation using electrical resistivity method in order to provide the depth to which fresh water fit for both domestic and industrial consumption. The 2D Electrical Resistivity and Vertical Electrical Resistivity techniques alongside Laboratory analysis of water samples obtained from the boreholes were adopted. Three traverses were investigated using Wenner and Pole-Dipole array with multi-electrode system consisting of 84 electrodes and a spread of 581 m, 664 m and 830 m were attained on the traverses. The main lithologies represented in the study area are Sand, Clay and Clayey Sand of which Sand constitutes the aquifer in the study area. Vertical Electrical Sounding data obtained at different lateral distance on the traverses have indicated that the water in the aquifer in the subsurface is brackish. Brackish water is represented by lowelectrical resistivity value signature while fresh water is characterized by relatively high electrical resistivity and in some regionfresh water is existent at depth greater than 200 m. Results of laboratory analysis of samples showed that the pH, Salinity, Total Dissolved Solid and Conductivity indicated existence of water with poor quality, indicating that salinity, TDS and Conductivity is higher in the Northern part of the study area. The 2D electrical resistivity and Vertical Electrical Sounding methods indicate that fresh water region is at ≥200m depth. Aquifers not fit for domestic use in the study area occur downwards to about 200 m in depth. In conclusion, it is recommended that wells should be sunkbeyond 220 m for the possible procurement of portable fresh water.Keywords: 2D electrical resistivity, aquifer, brackish water, lithologies
Procedia PDF Downloads 431303 The Issues of Irrigation and Drainage in Kebbi State and Their Effective Solution for a Sustainable Agriculture in Kebbi State, Nigeria
Authors: Mumtaz Ahmed Sohag, Ishaq Ahmed Sohag
Abstract:
Kebbi State, located in the Nort-West of Nigeria, is rich in water resources as the major rivers viz. Niger and Rima irrigate a vast majority of land. Besides, there is significant amount of groundwater, which farmers use for agriculture purpose. The groundwater is also a major source of agricultural and domestic water as wells are installed in almost all parts of the region. Although Kebbi State is rich in water, however, there are some pertinent issues which are hampering its agricultural productivity. The low lands (locally called Fadama), has spread out to a vast area. It is inundated every year during the rainy season which lasts from June to September every year. The farmers grow rice during the rainy season when water is standing. They cannot do further agricultural activity for almost two months due to high standing water. This has resulted in widespread waterlogging problem. Besides, the impact of climate change is resulting in rapid variation in river/stream flows. The information about water bodies regarding the availability of water for agricultural and other uses and the behavior of rivers at different flows is seldom available. Furthermore, sediment load (suspended and bedload) is not measured due to which land erosion cannot be countered effectively. This study, carried out in seven different irrigation regions of Kebbi state, found that diversion structures need to be constructed at some strategic locations for the supply of surface water to the farmers. The water table needs to be lowered through an effective drainage system. The monitoring of water bodies is crucial for sound data to help efficient regulation and management of water. Construction of embankments is necessary to control frequent floods in the rivers of Niger and Rima. Furthermore, farmers need capacity and awareness for participatory irrigation management.Keywords: water bodies, floods, agriculture, waterlogging
Procedia PDF Downloads 238302 The Effects of Water Fraction and Salinity on Crude Oil-Water Dispersions
Authors: Ramin Dabirian, Yi Zhang, Ilias Gavrielatos, Ram Mohan, Ovadia Shoham
Abstract:
Oil-water emulsions can be found in almost every part of the petroleum industry, namely in reservoir rocks, drilling cuttings circulation, production in wells, transportation pipelines, surface facilities and refining process. However, it is necessary for oil production and refinery engineers to resolve the petroleum emulsion problems as well as to eliminate the contaminants in order to meet environmental standards, achieve the desired product quality and to improve equipment reliability and efficiency. A state-of-art Dispersion Characterization Rig (DCR) has been utilized to investigate crude oil-distilled water dispersion separation. Over 80 experimental tests were ran to investigate the flow behavior and stability of the dispersions. The experimental conditions include the effects of water cuts (25%, 50% and 75%), NaCl concentrations (0, 3.5% and 18%), mixture flow velocities (0.89 and 1.71 ft/s), and also orifice place types on the separation rate. The experimental data demonstrate that the water cut can significantly affects the separation time and efficiency. The dispersion with lower water cut takes longer time to separate and have low separation efficiency. The medium and lower water cuts will result in the formation of Mousse emulsion and the phase inversion happens around the medium water cut. The data also confirm that increasing the NaCl concentration in aqueous phase can increase the crude oil water dispersion separation efficiency especially at higher salinities. The separation profile for dispersions with lower salt concentrations has a lower sedimentation rate slope before the inflection point. Dispersions in all tests with higher salt concentrations have a larger sedimenting rate. The presence of NaCl can influence the interfacial tension gradients along the interface and it plays a role in avoiding the Mousse emulsion formation.Keywords: oil-water dispersion, separation mechanism, phase inversion, emulsion formation
Procedia PDF Downloads 181301 Organic Facies Classification, Distribution, and Their Geochemical Characteristics in Sirt Basin, Libya
Authors: Khaled Albriki, Feiyu Wang
Abstract:
The failed rifted epicratonic Sirt basin is located in the northern margin of the African Plate with an area of approximately 600,000 km2. The organofacies' classification, characterization, and its distribution vertically and horizontally are carried out in 7 main troughs with 32 typical selected wells. 7 geological and geochemical cross sections including Rock-Eval data and % TOC data are considered in order to analyze and to characterize the main organofacies with respect to their geochemical and geological controls and also to remove the ambiguity behind the complexity of the orgnofacies types and distributions in the basin troughs from where the oil and gas are generated and migrated. This study confirmes that there are four different classical types of organofacies distributed in Sirt basin F, D/E, C, and B. these four clasical types of organofacies controls the type and amount of the hydrocarbon discovered in Sirt basin. Oil bulk property data from more than 20 oil and gas fields indicate that D/E organoface are significant oil and gas contributors similar to B organoface. In the western Sirt basin in Zallah-Dur Al Abd, Hagfa, Kotla, and Dur Atallha troughs, F organoface is identified for Etel formation, Kalash formation and Hagfa formation having % TOC < 0.6, whereas the good quality D/E and B organofacies present in Rachmat formation and Sirte shale formation both have % TOC > 1.1. Results from the deepest trough (Ajdabiya), Etel (Gas pron in Whadyat trough), Kalash, and Hagfa constitute F organofacies, mainly. The Rachmat and Sirt shale both have D/E to B organofacies with % TOC > 1.2, thus indicating the best organofacies quality in Ajdabiya trough. In Maragh trough, results show that Etel F organofacies and D/E, C to B organofacies related to Middle Nubian, Rachmat, and Sirte shale have %TOC > 0.66. Towards the eastern Sirt basin, in troughs (Hameimat, Faregh, and Sarir), results show that the Middle Nubian, Etel, Rachmat, and Sirte shales are strongly dominated by D/E, C to B (% TOC > 0.75) organofacies.Keywords: Etel, Mid-Nubian, organic facies, Rachmat, Sirt basin, Sirte shale
Procedia PDF Downloads 128300 FengShui Paradigm as Philosophy of Sustainable Design
Authors: E. Erdogan, H. A. Erdogan
Abstract:
FengShui, an old Chinese discipline, dates back to more than 5000 years, is one of the design principles that aim at creating habitable and sustainable spaces in harmony with nature by systematizing data within its own structure. Having emerged from Chinese mysticism and embodying elements of faith in its principles, FengShui argues that the positive energy in the environment channels human behavior and psychology. This argument is supported with the thesis of quantum physics that ‘everything is made up of energy’ and gains an important place. In spaces where living and working take place with several principles and systematized rules, FengShui promises a happier, more peaceful and comfortable life by influencing human psychology, acts, and soul as well as the professional and social life of the individual. Observing these design properties in houses, workplaces, offices, the environment, and daily life as a design paradigm is significant. In this study, how FengShui, a Central Asian culture emanated from Chinese mysticism, shapes design and how it is used as an element of sustainable design will be explained.Keywords: Feng Shui, design principle, sustainability, philosophy
Procedia PDF Downloads 542299 Drug Delivery of Cyclophosphamide Functionalized Zigzag (8,0) CNT, Armchair (4,4) CNT, and Nanocone Complexes in Water
Authors: Morteza Keshavarz
Abstract:
In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)
Procedia PDF Downloads 370