Search results for: cohesive energies

Authors: Subhasisa Nath, David Waugh, Graham Ormondroyd, Morwenna Spear, Andy Pitman, Paul Mason

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Wood is one of the most sustainable and environmentally favourable materials and is chemically treated in timber industries to maximise durability. To increase the chemical preservative uptake and retention by the wood, current limiting incision technologies are commonly used. This work reports the effects of single pulse CO2 laser-incision and frequency tripled Nd:YAG percussion laser-incision on the characteristics of laser-incised holes in the Radiata Pine. The laser-incision studies were based on changing laser wavelengths, energies and focal planes to conclude on an optimised combination for the laser-incision of Radiata Pine. The laser pulse duration had a dominant effect over laser power in controlling hole aspect ratio in CO2 laser-incision. A maximum depth of ~ 30 mm was measured with a laser power output of 170 W and a pulse duration of 80 ms. However, increased laser power led to increased carbonisation of holes. The carbonisation effect was reduced during laser-incision in the ultra-violet (UV) regime. Deposition of a foamy phase on the laser-incised hole wall was evident irrespective of laser radiation wavelength and energy. A maximum hole depth of ~20 mm was measured in the percussion laser-incision in the UV regime (355 nm) with a pulse energy of 320 mJ. The radial and tangential faces had a significant effect on laser-incision efficiency for all laser wavelengths. The laser-incised hole shapes and circularities were affected by the wood anatomy (earlywoods and latewoods in the structure). Subsequently, the mechanism of laser-incision is proposed by analysing the internal structure of laser-incised holes.

Keywords: CO2 Laser, Nd: YAG laser, incision, drilling, wood, hole characteristics

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Authors: Emanuele Bonamente, Andrea Aquino

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This study presents an innovative design for geothermal heat pumps with the goal of maximizing the system efficiency (COP - Coefficient of Performance), reducing the soil use (e.g. length/depth of geothermal boreholes) and initial investment costs. Based on experimental data obtained from a two-year monitoring of a working prototype implemented for a commercial building in the city of Perugia, Italy, an upgrade of the system is proposed and the performance is evaluated via CFD simulations. The prototype was designed to include a thermal heat storage (i.e. water), positioned between the boreholes and the heat pump, acting as a flywheel. Results from the monitoring campaign show that the system is still capable of providing the required heating and cooling energy with a reduced geothermal installation (approx. 30% of the standard length). In this paper, an optimization of the system is proposed, re-designing the heat storage to include phase change materials (PCMs). Two stacks of PCMs, characterized by melting temperatures equal to those needed to maximize the system COP for heating and cooling, are disposed within the storage. During the working cycle, the latent heat of the PCMs is used to heat (cool) the water used by the heat pump while the boreholes independently cool (heat) the storage. The new storage is approximately 10 times smaller and can be easily placed close to the heat pump in the technical room. First, a validation of the CFD simulation of the storage is performed against experimental data. The simulation is then used to test possible alternatives of the original design and it is finally exploited to evaluate the PCM-storage performance for two different configurations (i.e. single- and double-loop systems).

Keywords: geothermal heat pump, phase change materials (PCM), energy storage, renewable energies

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Authors: Kelebaone Tsamaase, Rapelang Kemoabe, Japhet Sakala, Edward Rakgati, Ishmael Zibani

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Increasing demand for energy, depletion of non-renewable energy, effects of climate change, the abundance of renewable energy such as solar energy have increased the interest in investing in renewable energies, in particular solar photovoltaic (PV) energy. Solar photovoltaic energy systems as part of clean technology are considered to be environmentally friendly, freely available, offer clean production systems, long term costs benefits as opposed to conventional sources, and are the attractive power source for a wide range of applications in remote areas where there is no easy access to the national grid. To get maximum electrical power, maximum solar power should penetrate the module and be converted accordingly. However, some environmental and other geographical related factors reduce the electrical power. One of them is dust which accumulates on the surface of the module and forming a dust layer and in the process obstructing the solar power from penetrating PV module. This study intends to improve the performance of solar photovoltaic (PV) energy modules by establishing soil accumulation effects correction factor from dust characteristics and properties, and also from dust accumulation and retention pattern on PV module surface. The non-urban dry deposition flux model was adapted to determine monthly and yearly dust accumulation pattern. Consideration was done on prevailing environmental and other geographical conditions. Preliminary results showed that cumulative dust settlement increased during the months of July to October leading to a higher drop in module electrical output power.

Keywords: dust, electrical power output, PV module, soil correction factor

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Authors: Alonge Isaac Olusola

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This paper focuses on the evolution and development of Yoruba theatre during the pre-colonial, colonial and post-colonial years and how Yoruba crime films have been influenced by foreign culture. It emphasizes on the transition of theatre from the ground to the stage and from the stage to the screen with emphasis on the contribution of late Chief Hubert Ogunde who is regarded as the doyen of Yoruba and the entire Nigerian theatre. Using the Theory of Post-colonialism, two modern Yoruba crime films are carefully selected from the numerous available ones to highlight and explain the various aspects of Yoruba films that have been greatly influenced by the foreign cultural practices. The questions to be answered here include 'Which attitudes or cultural practices are widely believed to be that of Yoruba?', 'To what extent are they projected in the selected Yoruba crime films?', 'Which attitudes or cultural practices are widely believed to be foreign among the Yoruba people?', 'To what extent are they projected in the selected Yoruba crime films?'. Although, the British colonial masters granted political independence to Nigeria on October 1, 1960, but a seed of multi-culture and counterculture had been sown into the lives of the Yoruba people. Under the literature review, there is an intensive illumination on some scholars’ ideas and views on what constitutes Yoruba culture, the evolution and development of drama, theatre and films in the Yoruba society and the nature of criminals and criminalities in the Yoruba society and the western world in the pre-colonial and post-colonial times. Furthermore, the processes of interaction between man, his values and his thoughts are also highlighted – a situation that procreates criminal or benevolent acts. Consequently, the paper dwells on how colonialism, despite its so-called merits put the gradual process of urbanization and civilization among the originally rustic, cohesive and moralistic Yoruba society on a supersonic speed that culminated in acquisition of attitudes that are alien to the Yoruba culture. Since a drama is nothing but the theatrical replication of what occurs in the real life, the paper then focuses on the submission that Yoruba crime films have experienced a serious foreign influence in form and content as a result of this encounter. In conclusion, the findings of the impact of foreign cultural practices on Yoruba crime films are highlighted and expatiated with a view to recommending a few steps that could be taken to retain the projection of the original Yoruba cultural practices in Yoruba films, especially the ones that have crime as a theme.

Keywords: culture, films, theatre, Yoruba

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Authors: S. V. Boroznin, I. V. Zaporotskova, N. P. Polikarpova

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Studing of nanotubes sorption properties is very important for researching. These processes for carbon and boron nanotubes described in the high number of papers. But the sorption properties of boron containing nanotubes, susch as BC3-nanotubes haven’t been studied sufficiently yet. In this paper we present the results of theoretical research into the mechanism of atomic surface adsorption on the two types of boron-carbon nanotubes (BCNTs) within the framework of an ionic-built covalent-cyclic cluster model and an appropriately modified MNDO quantum chemical scheme and DFT method using B3LYP functional with 6-31G basis. These methods are well-known and the results, obtained using them, were in good agreement with the experiment. Also we studied three position of atom location above the nanotube surface. These facts suggest us to use them for our research and quantum-chemical calculations. We studied the mechanism of sorption of Cl, O and F atoms on the external surface of single-walled BC3 arm-chair nanotubes. We defined the optimal geometry of the sorption complexes and obtained the values of the sorption energies. Analysis of the band structure suggests that the band gap is insensitive to adsorption process. The electron density is located near atoms of the surface of the tube. Also we compared our results with others, which have been obtained earlier for pure carbon and boron nanotubes. The most stable adsorption complex has been between boron-carbon nanotube and oxygen atom. So, it suggests us to make a research of oxygen molecule adsorption on the BC3 nanotube surface. We modeled five variants of molecule orientation above the nanotube surface. The most stable sorption complex has been defined between the oxygen molecule and nanotube when the oxygen molecule is located above the nanotube surface perpendicular to the axis of the tube.

Keywords: Boron-carbon nanotubes, nanostructures, nanolayers, quantum-chemical calculations, nanoengineering

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Authors: Alireza Jalalvand, Maryam Saleh, Somayeh Behjat Khatouni, Zahra Bahri Najafi, Foroozan Fatahinia, Narges Ismailzadeh, Behrokh Farahmand

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Object: In the last two decades, the recent outbreak of Coronavirus (SARS-CoV-2) imposed a global pandemic in the world. Despite the increasing prevalence of the disease, there are no effective drugs to treat it. A suitable and rapid way to afford an effective drug and treat the global pandemic is a computational drug study. This study used molecular docking methods to examine the potential inhibition of over 50 antiviral drugs against three fundamental proteins of SARS-CoV-2. METHODS: Through a literature review, three important proteins (a key protease, RNA-dependent RNA polymerase (RdRp), and spike) were selected as drug targets. Three-dimensional (3D) structures of protease, spike, and RdRP proteins were obtained from the Protein Data Bank. Protein had minimal energy. Over 50 antiviral drugs were considered candidates for protein inhibition and their 3D structures were obtained from drug banks. The Autodock 4.2 software was used to define the molecular docking settings and run the algorithm. RESULTS: Five drugs, including indinavir, lopinavir, saquinavir, nelfinavir, and remdesivir, exhibited the highest inhibitory potency against all three proteins based on the binding energies and drug binding positions deduced from docking and hydrogen-bonding analysis. Conclusions: According to the results, among the drugs mentioned, saquinavir and lopinavir showed the highest inhibitory potency against all three proteins compared to other drugs. It may enter laboratory phase studies as a dual-drug treatment to inhibit SARS-CoV-2.

Keywords: covid-19, drug repositioning, molecular docking, lopinavir, saquinavir

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Authors: Wiqar Hussain Shah

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The Structural, magnetic and transport behavior of La1-xCaxMnO3+ (x=0.48, 0.50, 0.52 and 0.55 and =0.015) compositions close to charge ordering, was studied through XRD, resistivity, DC magnetization and AC susceptibility measurements. With time and thermal cycling (T<300 K) there is an irreversible transformation of the low-temperature phase from a partially ferromagnetic and metallic to one that is less ferromagnetic and highly resistive. For instance, an increase of resistivity can be observed by thermal cycling, where no effect is obtained for lower Ca concentration. The time changes in the magnetization are logarithmic in general and activation energies are consistent with those expected for electron transfer between Mn ions. The data suggest that oxygen non-stoichiometry results in mechanical strains in this two-phase system, leading to the development of irreversible metastable states, which relax towards the more stable charge-ordered and antiferromagnetic microdomains at the nano-meter size. This behavior is interpreted in terms of strains induced charge localization at the interface between FM/AFM domains in the antiferromagnetic matrix. Charge, orbital ordering and phase separation play a prominent role in the appearance of such properties, since they can be modified in a spectacular manner by external factor, making the different physical properties metastable. Here we describe two factors that deeply modify those properties, viz. the doping concentration and the thermal cycling. The metastable state is recovered by the high temperature annealing. We also measure the magnetic relaxation in the metastable state and also the revival of the metastable state (in a relaxed sample) due to high temperature (800 ) thermal treatment.

Keywords: Rare-earth maganites, nano-structural materials, doping effects on electrical, magnetic properties, competing interactions

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Authors: Monika Kallubai, Shreya Dubey, Rajagopal Subramanyam

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Our study is all about the biological interactions of synthesized 5β-dihydrocortisol (Dhc) and 5β-dihydrocortisol acetate (DhcA) molecules with carrier protein Human Serum Albumin (HSA). The cytotoxic study was performed on breast cancer cell line (MCF-7) normal human embryonic kidney cell line (HEK293), the IC50 values for MCF-7 cells were 28 and 25 µM, respectively, whereas no toxicity in terms of cell viability was observed with HEK293 cell line. The further experiment proved that Dhc and DhcA induced 35.6% and 37.7% early apoptotic cells and 2.5%, 2.9% late apoptotic cells respectively. Morphological observation of cell death through TUNEL assay revealed that Dhc and DhcA induced apoptosis in MCF-7 cells. The complexes of HSA–Dhc and HSA–DhcA were observed as static quenching, and the binding constants (K) was 4.7±0.03×104 M-1 and 3.9±0.05×104 M-1, and their binding free energies were found to be -6.4 and -6.16 kcal/mol, respectively. The displacement studies confirmed that lidocaine 1.4±0.05×104 M-1 replaced Dhc, and phenylbutazone 1.5±0.05×104 M-1 replaced by DhcA, which explains domain I and domain II are the binding sites for Dhc and DhcA. Further, CD results revealed that the secondary structure of HSA was altered in the presence of Dhc and DhcA. Furthermore, the atomic force microscopy and transmission electron microscopy showed that the dimensions like height and molecular sizes of the HSA–Dhc and HSA–DhcA complex were larger compared to HSA alone. Detailed analysis through molecular dynamics simulations also supported the greater stability of HSA–Dhc and HSA–DhcA complexes, and root-mean-square-fluctuation interpreted the binding site of Dhc as domain IB and domain IIA for DhcA. This information is valuable for the further development of steroid derivatives with improved pharmacological significance as novel anti-cancer drugs.

Keywords: apoptosis, dihydrocortisol, fluorescence quenching, protein conformations

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Authors: Sharvare Palwai, Padmaja Guggilla

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Smart materials, also called as responsive materials, undergo reversible physical or chemical changes in their properties as a consequence of small environmental variations. They can respond to a single or multiple stimuli such as stress, temperature, moist, electric or magnetic fields, light, or chemical compounds. Hence smart materials are the basis of many applications, including biosensors and transducers, particularly electroactive polymers. As the polymers exhibit good flexibility, high transparency, easy processing, and low cost, they would be promising for the sensor material. Polyvinylidene Fluoride (PVDF), being a ferroelectric polymer, exhibits piezoelectric and pyro electric properties. Pyroelectric materials convert heat directly into electricity, while piezoelectric materials convert mechanical energy into electricity. These characteristics of PVDF make it useful in biosensor devices and batteries. However, the influence of nanoparticle fillers such as Lithium Tantalate (LiTaO₃/LT), Potassium Niobate (KNbO₃/PN), and Zinc Titanate (ZnTiO₃/ZT) in polymer films will be studied comprehensively. Developing advanced and cost-effective biosensors is pivotal to foresee the fullest potential of polymer based wireless sensor networks, which will further enable new types of self-powered applications. Finally, nanocomposites films with best set of properties; the sensory elements will be designed and tested for their performance as electric generators under laboratory conditions. By characterizing the materials for their optical properties and investigate the effects of doping on the bandgap energies, the science in the next-generation biosensor technologies can be advanced.

Keywords: polyvinylidene fluoride, PVDF, lithium tantalate, potassium niobate, zinc titanate

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Authors: K. Swapna, Sk. Mahamuda, Ch, Annapurna, A. Srinivasa Rao, G. Vijaya Prakash

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Samarium ions doped Alkali Fluoro Tungsten Tellurite (AFTT) Glasses have been prepared by using the melt quenching technique and characterized through various spectroscopic techniques such as optical absorption, excitation, emission and decay spectral studies. From the measured absorption spectra of Sm3+ ions in AFTT glasses, the optical band gap and Urbach energies have been evaluated. The spectroscopic parameters such as oscillator strengths (f), Judd-Ofelt (J-O) intensity parameters (Ωλ), spontaneous emission probability (AR), branching ratios (βR) and radiative lifetimes (τR) of various excited levels have been determined from the absorption spectrum by using J-O analysis. A strong luminescence in the reddish-orange spectral region has been observed for all the Sm3+ ions doped AFTT glasses. It consisting four emission transitions occurring from the 4G5/2metastable state to the lower lying states 6H5/2, 6H7/2, 6H9/2 and 6H11/2 upon exciting the sample with a 478 nm line of an argon ion laser. The stimulated emission cross-sections (σe) and branching ratios (βmeas) were estimated from the emission spectra for all emission transitions. Correlation of the radiative lifetime with the experimental lifetime measured from the day curves allows us to measure the quantum efficiency of the prepared glasses. In order to know the colour emission of the prepared glasses under near UV excitation, the emission intensities were analyzed using CIE 1931 colour chromaticity diagram. The aforementioned spectral studies carried out on Sm3+ ions doped AFTT glasses allowed us to conclude that, these glasses are best suited for orange-red visible lasers.

Keywords: fluoro tungsten tellurite glasses, judd-ofelt intensity parameters, lifetime, stimulated emission cross-section

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Authors: G. De Matteis, L. Martina, V. Turco

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The work is focused on determining and comparing special nonlinear static configurations in cholesteric liquid crystals (CLCs), confined between two parallel plates and in the presence of an external static electric/magnetic field. The solutions are stabilised by topological and non-topological conservation laws since they are described in terms of integrable or partially integrable nonlinear boundary value problems. In cholesteric liquid crystals which are subject to geometric frustration; anchoring conditions at boundaries, i.e., homeotropic conditions, are incompatible with the cholesteric twist. This aspect turns out to be essential in the admissible classes of solutions, allowing also for disclination type singularities. Within the framework of Frank-Oseen theory, we study the static configurations for CLCs. First, we find numerical solutions for isolated axisymmetric states in confined CLCs with weak homeotropic anchoring at the boundaries. These solutions describe 3-dimensional modulations, namely spherulites or cholesteric bubbles, actually observed in these systems, of standard baby skyrmions. Relations with well-known nonlinear integrable systems are found and are used to explore the asymptotic behavior of the solutions. Then we turn our attention to extended periodic static configurations called Helicoids or cholesteric fingers, described by an elliptic sine-Gordon model with appropriate boundary conditions, showing how their period and energies are determined by both the thickness of the cell and the intensity of the external electric/magnetic field. We explicitly show that helicoids with π or 2π of rotations of the molecular director are different in many aspects and are not simply algebraically related. The behaviour of the solutions, their energy and the properties of the associated disclinations are discussed in detail, both analytically and numerically.

Keywords: cholesteric liquid crystals, geometric frustration, helicoids, skyrmions

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Authors: Venkatesan Annadurai, Kannan Ethirajalu, Anu Roshini Ramakrishnan

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Copper oxide (CuO) and zinc oxide (ZnO) based coaxial (CuO-ZnO nanorods) heterojunction has been the interest of various research communities for solar cells, light emitting diodes (LEDs) and photodetectors applications. Copper oxide (CuO) is a p-type material with the band gap of 1.5 eV and it is considered to be an attractive absorber material in solar cells applications due to its high absorption coefficient and long minority carrier diffusion length. Similarly, n-type ZnO nanorods possess many attractive advantages over thin films such as, the light trapping ability and photosensitivity owing to the presence of oxygen related hole-traps at the surface. Moreover, the abundant availability, non-toxicity, and inexpensiveness of these materials make them suitable for potentially cheap, large area, and stable photovoltaic applications. However, the efficiency of the CuO-ZnO nanorods heterojunction based devices is greatly affected by interface defects which generally lead to the poor performance. In spite of having much potential, not much work has been carried out to understand the interface quality and transport mechanism involved across the CuO-ZnO nanorods heterojunction. Therefore, a detailed investigation of CuO-ZnO heterojunction is needed to understand the interface which affects its photovoltaic performance. Herein, we have fabricated the CuO-ZnO nanorods based heterojunction by simple hydrothermal and electrodeposition technique and investigated its interface quality by carrying out temperature (300 –10 K) dependent current-voltage (I-V) measurements under dark and illumination of visible light. Activation energies extracted from the temperature dependent I-V characteristics reveals that recombination and tunneling mechanism across the interfacial barrier plays a significant role in the current flow.

Keywords: heterojunction, electrical transport, nanorods, solar cells

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Authors: Muhammad Akmal Putera, Noriyuki Yasufuku, Adel Alowaisy, Ahmad Rifai

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Indonesia’s government has planned a project for a high-speed railway connecting the capital cities, Jakarta and Surabaya, about 700 km. Based on that location, it has been planning construction above the lowland soil region. The lowland soil region comprises cohesive soil with high water content and high compressibility index, which in fact, led to a settlement problem. Among the variety of railway track structures, the adoption of the ballastless track was used effectively to reduce the settlement; it provided a lightweight structure and minimized workspace. Contradictorily, deploying this thin layer structure above the lowland area was compensated with several problems, such as lack of bearing capacity and deflection behavior during traffic loading. It is necessary to combine with ground improvement to assure a settlement behavior on the clayey soil. Reflecting on the assurance of strength increment and working period, those were convinced by adopting methods such as cement-treated soil as the substructure of railway track. Particularly, evaluating mechanical properties in the field has been well known by using the plate load test and cone penetration test. However, observing an increment of mechanical properties has uncertainty, especially for evaluating cement-treated soil on the substructure. The current quality control of cement-treated soils was established by laboratory tests. Moreover, using small strain devices measurement in the laboratory can predict more reliable results that are identical to field measurement tests. Aims of this research are to show an intercorrelation of confining pressure with the initial condition of the Young modulus (E_o), Poisson ratio (υ_o) and Shear modulus (G_o) within small strain ranges. Furthermore, discrepancies between those parameters were also investigated. Based on the experimental result confirmed the intercorrelation between cement content and confining pressure with a power function. In addition, higher cement ratios have discrepancies, conversely with low mixing ratios.

Keywords: amount of cement, elastic zone, high-speed railway, lightweight structure

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Authors: Amir Zeb, Shailima Rampogu, Minky Son, Ayoung Baek, Sang H. Yoon, Keun W. Lee

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Neurotoxic insults activate calpain, which in turn produces truncated p25 from p35. p25 forms hyperactivated Cdk5/p25 complex, and thereby induces severe neuropathological aberrations including hyperphosphorylated tau, neuroinflammation, apoptosis, and neuronal death. Inhibition of Cdk5/p25 complex alleviates aberrant phosphorylation of tau to mitigate AD pathology. PHA-793887 and Roscovitine have been investigated as selective inhibitors of Cdk5/p25 with IC50 values 5nM and 160nM, respectively, but their mechanistic studies remain unknown. Herein, computational simulations have explored the binding mode and interaction mechanism of PHA-793887 and Roscovitine with Cdk5/p25. Docking results suggested that PHA-793887 and Rsocovitine have occupied the ATP-binding site of Cdk5 and obtained highest docking (GOLD) score of 66.54 and 84.03, respectively. Furthermore, molecular dynamics (MD) simulation demonstrated that PHA-793887 and Roscovitine established stable RMSD of 1.09 Å and 1.48 Å with Cdk5/p25, respectively. Profiling of polar interactions suggested that each inhibitor formed hydrogen bonds (H-bond) with catalytic residues of Cdk5 and could remain stable throughout the molecular dynamics simulation. Additionally, binding free energy calculation by molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) suggested that PHA-793887 and Roscovitine had lowest binding free energies of -150.05 kJ/mol and -113.14 kJ/mol, respectively with Cdk5/p25. Free energy decomposition demonstrated that polar energy by H-bond between the Glu81 of Cdk5 and PHA-793887 is the essential factor to make PHA-793887 highly selective towards Cdk5/p25. Overall, this study provided substantial evidences to explore mechanistic interactions of the selective inhibitors of Cdk5/p25 and could be used as fundamental considerations in the development of structure-based selective inhibitors of Cdk5/p25.

Keywords: Cdk5/p25 inhibition, molecular modeling of Cdk5/p25, PHA-793887 and roscovitine, selective inhibition of Cdk5/p25

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Authors: Rafael Muñoz, Juan Melchor, Alicia Valera, Laura Peralta, Guillermo Rus

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A torsional piezoelectric ultrasonic transducer design is proposed to measure shear moduli in soft tissue with direct access availability, using shear wave elastography technique. The measurement of shear moduli of tissues is a challenging problem, mainly derived from a) the difficulty of isolating a pure shear wave, given the interference of multiple waves of different types (P, S, even guided) emitted by the transducers and reflected in geometric boundaries, and b) the highly attenuating nature of soft tissular materials. An immediate application, overcoming these drawbacks, is the measurement of changes in cervix stiffness to estimate the gestational age at delivery. The design has been optimized using a finite element model (FEM) and a semi-analytical estimator of the probability of detection (POD) to determine a suitable geometry, materials and generated waves. The technique is based on the time of flight measurement between emitter and receiver, to infer shear wave velocity. Current research is centered in prototype testing and validation. The geometric optimization of the transducer was able to annihilate the compressional wave emission, generating a quite pure shear torsional wave. Currently, mechanical and electromagnetic coupling between emitter and receiver signals are being the research focus. Conclusions: the design overcomes the main described problems. The almost pure shear torsional wave along with the short time of flight avoids the possibility of multiple wave interference. This short propagation distance reduce the effect of attenuation, and allow the emission of very low energies assuring a good biological security for human use.

Keywords: cervix ripening, preterm birth, shear modulus, shear wave elastography, soft tissue, torsional wave

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Authors: J. L. Chukwuneke, C. H. Achebe, S. N. Omenyi

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This research work presents the surface thermodynamics approach to M-TB/HIV-Human sputum interactions. This involved the use of the Hamaker coefficient concept as a surface energetics tool in determining the interaction processes, with the surface interfacial energies explained using van der Waals concept of particle interactions. The Lifshitz derivation for van der Waals forces was applied as an alternative to the contact angle approach which has been widely used in other biological systems. The methodology involved taking sputum samples from twenty infected persons and from twenty uninfected persons for absorbance measurement using a digital Ultraviolet visible Spectrophotometer. The variables required for the computations with the Lifshitz formula were derived from the absorbance data. The Matlab software tools were used in the mathematical analysis of the data produced from the experiments (absorbance values). The Hamaker constants and the combined Hamaker coefficients were obtained using the values of the dielectric constant together with the Lifshitz equation. The absolute combined Hamaker coefficients A132abs and A131abs on both infected and uninfected sputum samples gave the values of A132abs = 0.21631x10-21Joule for M-TB infected sputum and Ã132abs = 0.18825x10-21Joule for M-TB/HIV infected sputum. The significance of this result is the positive value of the absolute combined Hamaker coefficient which suggests the existence of net positive van der waals forces demonstrating an attraction between the bacteria and the macrophage. This however, implies that infection can occur. It was also shown that in the presence of HIV, the interaction energy is reduced by 13% conforming adverse effects observed in HIV patients suffering from tuberculosis.

Keywords: absorbance, dielectric constant, hamaker coefficient, lifshitz formula, macrophage, mycobacterium tuberculosis, van der waals forces

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Authors: Alireza Rahpeyma

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One of the most significant challenges faced by cities is inefficient and deteriorated urban fabric. Deteriorated areas bring about numerous issues, including economic, social, physical, and infrastructural problems, sewage management, environmental concerns, and security issues. One of the crucial necessities of modern urban life is the revitalization and renovation of these urban fabrics. Another important aspect is preserving a cohesive cultural and social identity during the urban renewal process. Urban renovation and upgrading are not a one-time occurrence but rather an ongoing process that ultimately needs to become ingrained in the system. This process is not swift; it involves sensitive and intricate stages that require well-designed plans within short, medium, and long-term timeframes. To revitalize dilapidated areas, a comprehensive understanding of the urban region's sustainability is essential. The goal of this study is to provide a suitable model for the upgrading and renewal of areas 2, 4, 5, 7, 8, and 10 in Tehran, preserving the heritage within these urban fabrics (urban assets), including the valuable morphologies of these areas, to prevent financial wastage. This study was conducted descriptively and analytically using the SWOT technique and GIS software. The research results regarding urban upgrading and renewal bring about the following points: 1) Urban upgrading and renewal ensure satisfactory efficiency, justice, environmental quality, safety and security, hygiene, sewage management, and the comfort and aesthetics of urban spaces. 2) Employing the above processes in old city centers re-establishes the historical and cultural connection between people and their past, a past that is evolving and improving and will not repeat itself. 3) Despite the expansion and growth of Iranian cities, cultural and national identity can be preserved by adhering to healthy urban revitalization principles. 4) Proper urban upgrading and renewal prevent social fragmentation, deviant behavioral patterns, psychological and occupational disorders, and financial losses. In general, preserving the identity and urban life in renovation and upgrading must be comprehensive, encompassing various dimensions, including physical, social, economic, political, and administrative aspects.

Keywords: dilapidated areas, renovation, sustainable reconstruction, Tehran-Iran

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Authors: F. Ambreen, A.Naheed

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Osteoarthritis (OA) is a degenerative disorder affecting millions of people worldwide. Nitric oxide (NO) was found to play a catabolic role in the development of osteoarthritis. It is a toxic free radical gas generated during the metabolism of L-arginine by the enzyme Nitric oxide synthase (NOS). Inducible Nitric Oxide Synthase (iNOS) is one of the isoform of NOS, and its overexpression leads to the excessive formation of NO that results in pathophysiological joint conditions. Several synthetic anti-inflammatory drugs and inhibitors are present to date, but all showed side effects and complications. Therefore, the pursuit of natural disease-modifying drugs remains a top priority. Curcumin is an active component of turmeric, and the past few decades have witnessed intense research devoted to the antioxidant and anti-inflammatory properties of curcumin. The present study focused on curcumin and its derivatives in the search for new iNOS inhibitors for the treatment of osteoarthritis. We conducted a molecular docking study on curcumin and its four derivatives; cyclocurcumin, tetrahydrocurcumin, demethoxycurcumin and curcumin monoglucoside with iNOS using CLC Drug discovery work bench 3.02. We selected two co-crystallized ligands for this study; tetrahydrobiopterin and N-omega-propyl-L-arginine present in complex with the enzyme iNOS. Results showed the best binding affinity of N-omega-propyl-L-arginine with cyclocurcumin and curcumin monoglucoside that exhibit binding energies of -65.2 kcal/mol and -68 kcal/mol respectively. Whereas with tetrahydrobiopterin, best binding scores of -64.7 kcal/mol and -62.2 kcal/mol were found with tetrahydrocurcumin and demethoxycurcumin respectively. This information could open doors of research for the designing of novel drugs using herbs such as curcumin for the treatment of inflammatory joint diseases.

Keywords: curcumin, iNOS, molecular docking, osteoarthritis

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Authors: Raluca Cosmina Budian

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The homeless population in Spain, particularly among immigrants, has been a persistent and multifaceted issue. The government has implemented various housing public policies over the years to address homelessness, ranging from shelter programs to initiatives promoting permanent housing solutions. However, understanding the effectiveness of these policies requires insight from the very individuals and professionals directly impacted by or involved in their execution. This research sheds light on national strategies (The 2015-2020 Comprehensive National Strategy for the Homeless and National Strategy to Combat Homelessness in Spain 2023-2030) aimed at tackling homelessness in Spain, with a focus on the evolving landscape of housing public policies and their relationship with the homeless population. We investigate how these strategies have transformed over time and their impact on the inclusion of this vulnerable group. Furthermore, we explore the perspectives of homeless immigrants, distinguishing between those with an extended residency in Spain and those who have more recently arrived (less than 2 years); and distinguishing between women and men. Additionally, we incorporate insights from 13 interviews with professionals dedicated to serving the homeless population. These insights offer a deeper understanding of the intricacies of current homelessness service provision. Our findings reveal the complex dynamics of providing services to homeless individuals, and the importance of aligning these efforts with the broader national strategies for tackling homelessness. Drawing on a comprehensive dataset, we offer a nuanced view of the challenges and successes in implementing inclusive housing policies in the Spanish context. Our research highlights the importance of collaboration between policy makers, service providers and advocates to create a cohesive and effective approach. By fostering such collaboration, we aim to create a more inclusive and comprehensive strategy to address homelessness in Spain and possible affordable housing proposals for this vulnerable group. It´s only underscores the importance of tailored approaches but also contributes to the broader discourse on housing public policies' ability to address homelessness and foster integration. We suggest that a more comprehensive approach, considering the unique needs of immigrants and working in collaboration with professionals in the field, is essential for the development of effective strategies to combat homelessness and ensure the right to adequate housing for all.

Keywords: housing, homeless, public policy, Spain

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Authors: Janice Haworth, Karamoko Camara, Marie-Therèse Dramou, Kokoly Haba, Daniel Léno, Augustin Mara, Adama Noël Oulari, Silafa Tolno, Noël Zoumanigui

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The traditional rhythms of the West African country of Guinea have played a centuries-long role in defining the different people groups that make up the country. Throughout their history, before and since colonization by the French, the different ethnicities have used their traditional music as a distinct part of their historical identities. That is starting to change. Guinea is an impoverished nation created in the early twentieth-century with little regard for the history and cultures of the people who were included. The traditional rhythms of the different people groups and their heritages have remained. Fifteen individual traditional Guinean rhythms were chosen to represent popular rhythms from the four geographical regions of Guinea. Each rhythm was traced back to its native village and video recorded on-site by as many different local performing groups as could be located. The cyclical patterns rhythms were transcribed via a circular, spatial design and then copied into a box notation system where sounds happening at the same time could be studied. These rhythms were analyzed for their consistency-over-performance in a Fundamental Rhythm Pattern analysis so rhythms could be compared for how they are changing through different performances. The analysis showed that the traditional rhythm performances of the Middle and Forest Guinea regions were the most cohesive and showed the least evidence of change between performances. The role of music in each of these regions is both limited and focused. The Coastal and High Guinea regions have much in common historically through their ethnic history and modern-day trade connections, but the rhythm performances seem to be less consistent and demonstrate more changes in how they are performed today. In each of these regions the role and usage of music is much freer and wide-spread. In spite of advances being made as a country, different ethnic groups still frequently only respond and participate (dance and sing) to the music of their native ethnicity. There is some evidence that this self-imposed musical barrier is beginning to change and evolve, partially through the development of better roads, more access to electricity and technology, the nation-wide Ebola health crisis, and a growing self-identification as a unified nation.

Keywords: cultural identity, Guinea, traditional rhythms, west Africa

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Authors: D. Calogine, O. Chau, S. Dotti, O. Ramiarinjanahary, P. Rasoavonjy, F. Tovondahiniriko

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Mafate is a natural circus in the north-western part of Reunion Island, without an electrical grid and road network. A micro-grid concept is being experimented in this area, composed of a photovoltaic production combined with electrochemical batteries, in order to meet the local population for self-consumption of electricity demands. This work develops a discrete model as well as a stochastic model in order to reach an optimal equilibrium between production and consumptions for a cluster of houses. The management of the energy power leads to a large linearized programming system, where the time interval of interest is 24 hours The experimental data are solar production, storage energy, and the parameters of the different electrical devices and batteries. The unknown variables to evaluate are the consumptions of the various electrical services, the energy drawn from and stored in the batteries, and the inhabitants’ planning wishes. The objective is to fit the solar production to the electrical consumption of the inhabitants, with an optimal use of the energies in the batteries by satisfying as widely as possible the users' planning requirements. In the discrete model, the different parameters and solutions of the linear programming system are deterministic scalars. Whereas in the stochastic approach, the data parameters and the linear programming solutions become random variables, then the distributions of which could be imposed or established by estimation from samples of real observations or from samples of optimal discrete equilibrium solutions.

Keywords: photovoltaic production, power consumption, battery storage resources, random variables, stochastic modeling, estimations of probability distributions, mixed integer linear programming, smart micro-grid, self-consumption of electricity.

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Authors: Pradip Choudhury, Tapobrata Sanyal

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Effectiveness of Jute Geotextiles (JGT) in hill slope management now stands substantiated. The reasons of its efficacy are attributed to its bio-degradability, hygroscopic property and its thickness. Usually open weave JGT is used for slope management. Thickness of JGT helps in reducing the velocity of surface run-off, thus curbing the extent of migration of soil particles detached as a result of kinetic energy of rain-drops and also of wind effects. Initially JGT acts as cover of the surface of slope thus protect movement of loose soil particles. Hygroscopic property of jute effects overland storage of the flow. JGT acts as mulch and creates a congenial micro-climate that fosters quick growth of vegetation on bio-degradation. In fact JGT plays an important role in bio-remediation of slope-erosion problems. Considering the environmental aftermath, JGT is the preferred option in developed countries for surface soil conservation against erosion. In India JGT has not been tried in low temperature zones at high altitudes where temperature goes below the freezing point (even below - 25° Celsius). The behavior of JGT in such low-temperature zones is not precisely known. The 16th BRTF of Project Himank of Border Roads Organization (BRO) has recently taken the initiative to try two varieties of JGT , ie, 292 gsm and 500 gsm at two different places for hill slope management in Leh, a high altitude place of about 2,660 mtrs and 4900 mtrs above MSL respectively in Jammu & Kashmir where erosion is caused more as a result of rapid movement of sand particles due to high wind (wind erosion. Soil particles of the region formed naturally by weathering of fragile rocks are usually loosely bonded (non-cohesive), undergo dissociation with the rise in wind force and kinetic energy of rain drops and are blown away by wind. Open weave JGT interestingly was observed to contain the dissociated soil particles within its pores and lend stability the affected soil mass to a great extent thus preventing its movement by extraneous agents such as wind. The paper delineates about climatic factors, type of JGT used and the prevailing site conditions with an attempt to analyze the mechanism of functioning of JGT in low temperature zones.

Keywords: climate, erosion, jutegeotextile, stabilize

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Authors: Arijit Saha, Hassan Kassem, Leo Hoening

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Ongoing climate change demands the increasing use of renewable energies. Wind energy plays an important role in this context since it can be applied almost everywhere in the world. To reduce the costs of wind turbines and to make them more competitive, simulations are very important since experiments are often too costly if at all possible. The wind turbine on a vast open area experiences the turbulence generated due to the atmosphere, so it was of utmost interest from this research point of view to generate the turbulence through various Inlet Turbulence Generation methods like Precursor cyclic and Kaimal Spectrum Exponential Coherence (KSEC) in the computational simulation domain. To be able to validate computational fluid dynamic simulations of wind turbines with the experimental data, it is crucial to set up the conditions in the simulation as close to reality as possible. This present work, therefore, aims at investigating the turbulent inflow strategy and boundary conditions of KSEC and providing a comparative analysis alongside the Precursor cyclic method for Large Eddy Simulation within the context of wind energy applications. For the generation of the turbulent box through KSEC method, firstly, the constrained data were collected from an auxiliary channel flow, and later processing was performed with the open-source tool PyconTurb, whereas for the precursor cyclic, only the data from the auxiliary channel were sufficient. The functionality of these methods was studied through various statistical properties such as variance, turbulent intensity, etc with respect to different Bulk Reynolds numbers, and a conclusion was drawn on the feasibility of KSEC method. Furthermore, it was found necessary to verify the obtained data with DNS case setup for its applicability to use it as a real field CFD simulation.

Keywords: Inlet Turbulence Generation, CFD, precursor cyclic, KSEC, large Eddy simulation, PyconTurb

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Authors: Ruqaiya Khalil, Saman Usmani, Zaheer Ul-Haq

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The accurate characterization of ligand binding affinity is indispensable for designing molecules with optimized binding affinity. Computational tools help in many directions to predict quantitative correlations between protein-ligand structure and their binding affinities. Molecular dynamics (MD) simulation is a modern state-of-the-art technique to evaluate the underlying basis of ligand-protein interactions by characterizing dynamic and energetic properties during the event. Autoimmune diseases arise from an abnormal immune response of the body against own tissues. The current regimen for the described condition is limited to immune-modulators having compromised pharmacodynamics and pharmacokinetics profiles. One of the key player mediating immunity and tolerance, thus invoking autoimmunity is Interleukin-2; a cytokine influencing the growth of T cells. Molecular dynamics simulation techniques are applied to seek insight into the inhibitory mechanisms of newly synthesized compounds that manifested immunosuppressant potentials during in silico pipeline. In addition to estimation of free energies associated with ligand binding, MD simulation yielded us a great deal of information about ligand-macromolecule interactions to evaluate the pattern of interactions and the molecular basis of inhibition. The present study is a continuum of our efforts to identify interleukin-2 inhibitors of both natural and synthetic origin. Herein, we report molecular dynamics simulation studies of Interluekin-2 complexed with different antagonists previously reported by our group. The study of protein-ligand dynamics enabled us to gain a better understanding of the contribution of different active site residues in ligand binding. The results of the study will be used as the guide to rationalize the fragment based synthesis of drug-like interleukin-2 inhibitors as immune-modulators.

Keywords: immuno-modulators, MD simulation, protein-ligand interaction, structure-based drug design

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Authors: C. Mothobiso, D. Root

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Purpose: This study attempts to identify the clients’ main priorities when delivering green projects. The aim is to compare if the clients have the same interest that are similar in delivery of convectional buildings as compared to green buildings. The main purpose is to find why other clients are investing in green buildings while others are reluctant and adopting green building at a slow pace. Design/methodology/approach: A sample of construction professional accredited by the Green Building Council of South Africa (GBCSA) was sent a questionnaire to participate in the research. Since GBSCSA accredited professionals have knowledge and experience about the green buildings, they are chosen as the sample. The research is qualitative because it evaluates the perceptions and knowledge around the subject matter. Research limitations: The research focuses only on the South African construction clients. Findings: Findings reveal that private clients invest more on green buildings as compared to government and parastatal entities. Private clients prioritise on maximising returns on investments and they mainly invest on buildings that save energies and have low life cycle costs. Private clients are perceived to be more knowledgeable about the benefits of green building project as compared to government and Parastatals clients. Shortage of expertise and managerial skill leads to low adaptation of green buildings in the government and parastatal projects. Other factors, which seem to disintegrate the adoption of green buildings, are the readiness of supply chain within the industry and inappropriate procurements strategies adopted by clients. The evaluation of the clients’ priorities will enable the design team to come up with innovative ways to approach the design process so that clients’ priorities and needs are identified and met. Practical implications: The findings are indicating that clients’ needs and priorities have a huge impact on the delivery of the project in terms of time, quality and cost of the project.

Keywords: construction clients, design team, green construction and project deliver

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Authors: Kirill M. Dubovikov, Ekaterina S. Marchenko, Gulsharat A. Baigonakova

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NiTi alloys are widely used as implants in medicine due to their unique properties such as superelasticity, shape memory effect and biocompatibility. However, despite these properties, one of the major problems is the release of nickel after prolonged use in the human body under dynamic stress. This occurs due to oxidation and cracking of NiTi implants, which provokes nickel segregation from the matrix to the surface and release into living tissues. As we know, nickel is a toxic element and can cause cancer, allergies, etc. One of the most popular ways to solve this problem is to create a corrosion resistant coating on NiTi. There are many coatings of this type, but not all of them have good biocompatibility, which is very important for medical implants. Coatings based on calcium phosphate phases have excellent biocompatibility because Ca and P are the main constituents of the mineral part of human bone. This fact suggests that a Ca-P coating on NiTi can enhance osteogenesis and accelerate the healing process. Therefore, the aim of this study is to investigate the structure of Ca-P coating on NiTi substrate. Plasma assisted radio frequency (RF) sputtering was used to obtain this film. This method was chosen because it allows the crystallinity and morphology of the Ca-P coating to be controlled by the sputtering parameters. It allows us to obtain three different NiTi samples with Ca-P coating. XRD, AFM, SEM and EDS were used to study the composition, structure and morphology of the coating phase. Scratch tests were carried out to evaluate the adhesion of the coating to the substrate. Wettability tests were used to investigate the hydrophilicity of the different coatings and to suggest which of them had better biocompatibility. XRD showed that the coatings of all samples were hydroxyapatite, but the matrix was represented by TiNi intermetallic compounds such as B2, Ti2Ni and Ni3Ti. The SEM shows that the densest and defect-free coating has only one sample after three hours of sputtering. Wettability tests show that the sample with the densest coating has the lowest contact angle of 40.2° and the largest free surface area of 57.17 mJ/m2, which is mostly disperse. A scratch test was carried out to investigate the adhesion of the coating to the surface and it was shown that all coatings were removed by a cohesive mechanism. However, at a load of 30N, the indenter reached the substrate in two out of three samples, except for the sample with the densest coating. It was concluded that the most promising sputtering mode was the third, which consisted of three hours of deposition. This mode produced a defect-free Ca-P coating with good wettability and adhesion.

Keywords: biocompatibility, calcium phosphate coating, NiTi alloy, radio frequency sputtering.

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Authors: Innocent O. Arukalam, Emeka E. Oguzie

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Interest in the development of eco-friendly anti-corrosion coatings using bio-based renewable materials is gaining momentum recently. To this effect, chitin biopolymer, which is non-toxic, biodegradable, and inherently possesses anti-microbial property, was successfully synthesized from snail shells and used as a filler in the preparation of epoxy coating. The chitin particles were characterized with contact angle goniometer, scanning electron microscope (SEM), Fourier transform infrared (FTIR) spectrophotometer, and X-ray diffractometer (XRD). The performance of the coatings was evaluated by immersion and electrochemical impedance spectroscopy (EIS) tests. Electronic structure properties of the coating ingredients and molecular level interaction of the corrodent and coated Q235 steel were appraised by quantum chemical computations (QCC) and molecular dynamics (MD) simulation techniques, respectively. The water contact angle (WCA) measurement of chitin particles was found to be 129.3o while that of chitin particles modified with amino trimethoxy silane (ATMS) was 149.6o, suggesting it is highly hydrophobic. Immersion and EIS analyses revealed that epoxy coating containing silane-modified chitin exhibited lowest water absorption and highest barrier as well as anti-corrosion performances. The QCC showed that quantum parameters for the coating containing silane-modified chitin are optimum and therefore corresponds to high corrosion protection. The high negative value of adsorption energies (Eads) for the coating containing silane-modified chitin indicates the coating molecules interacted and adsorbed strongly on the steel surface. The observed results have shown that silane-modified epoxy-chitin coating would perform satisfactorily for surface protection of metal structures in saline environment.

Keywords: chitin, EIS, epoxy coating, hydrophobic, molecular dynamics simulation, quantum chemical computation

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Authors: Pabitra Sahu, M. Manohari, S. Priyadharshini, R. Santhanam, S. Chandrasekaran, B. Venkatraman

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Radiation workers of reprocessing plants have a potential for internal exposure due to actinides and fission products. Radionuclides like Americium, lead, Polonium and Europium are bone seekers and get accumulated in the skeletal part. As the major skeletal content is in the skull (13%) and knee (22%), measurements of old intake have to be carried out in the skull and knee. At the Indira Gandhi Centre for Atomic Research, a twin HPGe-based actinide monitor is used for the measurement of actinides present in bone. Efficiency estimation, which is one of the prerequisites for the quantification of radionuclides, requires anthropomorphic phantoms. Such phantoms are very limited. Hence, in this study, efficiency curves for a Twin HPGe-based actinide monitoring system are established theoretically using the FLUKA Monte Carlo method and ICRP adult male voxel phantom. In the case of skull measurement, the detector is placed over the forehead, and for knee measurement, one detector is placed over each knee. The efficiency values of radionuclides present in the knee and skull vary from 3.72E-04 to 4.19E-04 CPS/photon and 5.22E-04 to 7.07E-04 CPS/photon, respectively, for the energy range 17 to 3000keV. The efficiency curves for the measurement are established, and it is found that initially, the efficiency value increases up to 100 keV and then starts decreasing. It is found that the skull efficiency values are 4% to 63% higher than that of the knee, depending on the energy for all the energies except 17.74 keV. The reason is the closeness of the detector to the skull compared to the knee. But for 17.74 keV the efficiency of the knee is more than the skull due to the higher attenuation caused in the skull bones because of its greater thickness. The Minimum Detectable Activity (MDA) for 241Am present in the skull and knee is 9 Bq. 239Pu has a MDA of 950 Bq and 1270 Bq for knee and skull, respectively, for a counting time of 1800 sec. This paper discusses the simulation method and the results obtained in the study.

Keywords: FLUKA Monte Carlo Method, ICRP adult male voxel phantom, knee, Skull.

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Authors: Aibek Kukpayev, Dhawal Shah

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Combustion of sour fuels containing high amount of sulfur leads to the formation of sulfur oxides, which adversely harm the environment and has a negative impact on human health. Considering this, several legislations have been imposed to bring down the sulfur content in fuel to less than 10 ppm. In recent years, novel deep eutectic solvents (DESs) have been developed to achieve deep desulfurization, particularly to extract thiophenic compounds from liquid fuels. These novel DESs, considered as analogous to ionic liquids are green, eco-friendly, inexpensive, and sustainable. We herein, using molecular dynamic simulation, analyze the interactions of metal-based DESs with model oil consisting of thiophenic compounds. The DES used consists of polyethylene glycol (PEG-200) as a hydrogen bond donor, choline chloride (ChCl) or tetrabutyl ammonium chloride (TBAC) as a hydrogen bond acceptor, and cobalt chloride (CoCl₂) as metal salt. In particular, the combination of ChCl: PEG-200:CoCl₂ at a ratio 1:2:1 and the combination of TBAC:PEG-200:CoCl₂ at a ratio 1:2:0.25 were simulated, separately, with model oil consisting of octane and thiophenes at 25ᵒC and 1 bar. The results of molecular dynamics simulations were analyzed in terms of interaction energies between different components. The simulations revealed a stronger interaction between DESs/thiophenes as compared with octane/thiophenes, suggestive of an efficient desulfurization process. In addition, our analysis suggests that the choice of hydrogen bond acceptor strongly influences the efficiency of the desulfurization process. Taken together, the results also show the importance of the metal ion, although present in small amount, in the process, and the role of the polymer in desulfurization of the model fuel.

Keywords: deep eutectic solvents, desulfurization, molecular dynamics simulations, thiophenes

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Authors: Tahani Amutairi, Paul May, Neil Allan

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Many properties of semiconductor materials (mechanical, electronic, magnetic, and optical) can be significantly modified by introducing a point defect. Diamond offers extraordinary properties as a semiconductor, and doping seems to be a viable method of solving the problem associated with the fabrication of diamond-based electronic devices in order to exploit those properties. The dopants are believed to play a significant role in reducing the energy barrier to conduction and controlling the mobility of the carriers and the resistivity of the film. Although it has been proven that the n-type diamond semiconductor can be obtained with phosphorus doping, the resulting ionisation energy and mobility are still inadequate for practical application. Theoretical studies have revealed that this is partly because the effects of the many phosphorus atoms incorporated in the diamond lattice are compensated by acceptor states. Using spin-polarised hybrid density functional theory and a supercell approach, we explored the effects of bonding one N atom to a P in adjacent substitutional sites in diamond. A range of hybrid functional, including HSE06, B3LYP, PBE0, PBEsol0, and PBE0-13, were used to calculate the formation, binding, and ionisation energies, in order to explore the solubility and stability of the point defect. The equilibrium geometry and the magnetic and electronic structures were analysed and presented in detail. The defect introduces a unique reconstruction in a diamond where one of the C atoms coordinated with the N atom involved in the elongated C-N bond and creates a new bond with the P atom. The simulated infrared spectra of phosphorus-nitrogen defects were investigated with different supercell sizes and found to contain two sharp peaks at the edges of the spectrum, one at a high frequency 1,379 cm⁻¹ and the second appearing at the end range, 234 cm⁻¹, as obtained with the largest supercell (216).

Keywords: DFT, HSE06, B3LYP, PBE0, PBEsol0, PBE0-13

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