Search results for: quantum kinetic equation

Authors: André Luis Lima de Oliveira, Vera Lúcia Viana do Nascimento, Victória Maura Silva Bermudez, Mauricio Nunes Kleinberg, João Carlos da Costa Assunção, José Osvaldo Beserra Carioca

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The objective of this study was to synthesize a triglyceride with high content of unsaturated fatty acids from salmon oil (Salmo salar L.) by esterification with glycerol catalyzed dealuminized zeolite. A kinetic study was conducted to determine the reaction order and the activation energy. A statistical study was conducted to determine optimal reaction conditions. Initially, the crude oil was refined salmon physically and chemically. The crude oil was hydrolyzed and unsaturated free fatty acids were separated by urea complexation method. An experimental project to verify the parameters (temperature, glycerin and catalyst) with the greatest impact on the reaction was developed. In experiments aliquots were taken at predetermined times to measure the amount of free fatty acids. Pareto, surface, contour and hub graphs were used to determine the factors that maximized the reaction. According to the graphs the best reaction conditions were: temperature 80 ° C, the proportion glycerine/oil 5: 1 and 1% of catalyst. The kinetic data showed that the system was compatible with a second-order reaction. After analyzing the rate constant versus temperature charts a value of 85.31 kJ/mol was obtained for the reaction activation energy.

Keywords: esterification, kinect, oil, salmon

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Authors: Alexander P. Smirnov, Sergey A. Matveev, Dmitry A. Zheltkov, Eugene E. Tyrtyshnikov

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We propose a new computational technique for multidimensional (multicomponent) Smoluchowski coagulation equation. Using low-rank approximations in Tensor Train format of both the solution and the coagulation kernel, we accelerate the classical finite-difference Runge-Kutta scheme keeping its level of accuracy. The complexity of the taken finite-difference scheme is reduced from O(N^2d) to O(d^2 N log N ), where N is the number of grid nodes and d is a dimensionality of the problem. The efficiency and the accuracy of the new method are demonstrated on concrete problem with known analytical solution.

Keywords: tensor train decomposition, multicomponent Smoluchowski equation, runge-kutta scheme, convolution

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Authors: A. Guezane-Lakoud, S. Bensebaa

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In this paper, we study a boundary value problem of nonlinear fractional differential equation. Existence and positivity results of solutions are obtained.

Keywords: positive solution, fractional caputo derivative, Banach contraction principle, Avery and Peterson fixed point theorem

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Authors: Farid Nouioua, Abdelouaheb Ardjouni

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In this article, we study the existence of positive periodic solutions of certain delay differential equations. In the process we convert the differential equation into an equivalent integral equation after which appropriate mappings are constructed. We then employ Krasnoselskii's fixed point theorem to obtain sufficient conditions for the existence of a positive periodic solution of the differential equation. The obtained results improve and extend the results in the literature. Finally, an example is given to illustrate our results.

Keywords: delay differential equations, positive periodic solutions, integral equations, Krasnoselskii fixed point theorem

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Authors: Shubham Jaiswal

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In the present article, a drive is taken to compute the solution of spatial fractional order advection-dispersion equation having source/sink term with given initial and boundary conditions. The equation is converted to a system of ordinary differential equations using second-kind shifted Chebyshev polynomials, which have finally been solved using finite difference method. The striking feature of the article is the fast transportation of solute concentration as and when the system approaches fractional order from standard order for specified values of the parameters of the system.

Keywords: spatial fractional order advection-dispersion equation, second-kind shifted Chebyshev polynomial, collocation method, conservative system, non-conservative system

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Authors: Sherif Ismail

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Degradation of phenol-contaminated wastewater using Photocatalytic oxidation process was investigated in batch experiments using Fe doped TiO₂. Moreover, the effect of oxygen aeration on the performance of photocatalytic oxidation process by iron (Fe⁺²) doped titanium dioxide (TiO₂) was assessed. Photocatalytic oxidation using Fe doped TiO₂ effectively reduce the phenol concentration in wastewater with optimum condition of light intensity, pH, catalyst-dosing and initial concentration of phenol were 50 W/m2, 5.3, 600 mg/l and 10 mg/l respectively. The results obtained that removal efficiency of phenol was 88% after 180 min in case of N₂ addition. However, aeration by oxygen resulted in a 99% removal efficiency in 120 min. The results of photo-catalysis oxidation experiments fitted the pseudo-first-order kinetic equation with high correlation. Costs estimation of 30 m3/d full-scale photo-catalysis oxidation plant was assessed.

Keywords: phenol degradation, Fe-doped TiO2, AOPs, cost analysis

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Authors: Amira Touil, Achouak Arfaoui, Ibtissem Mannaii

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The aim of this work is to monitor the process adsorption of nitrates by the biochar via studying the influence of various parameters on the adsorption of this pollutant by biochar in a synthetic aqueous solution. The results which obtained indicate that the 4g/L biochar dose is the most efficient in terms of nitrates removal in aqueous solution. The biochar exhibited a good affinity for nitrates after 1hour of contact. The yield of removal of nitrate by the biochar decreases with the increase of pH of the solution and increases with increasing temperature (60°C>40°C>20°C). The best removal yield is about 80% of the initial concentration introduced (25mg/L) obtained at pH=2, T=60°C, and dose of biochar=4g/L. The second order model fit the nitrate adsorption kinetics of biochar with a high coefficient of determination (R2≥0.997); and a new equation correlating the rate constant of the reaction with temperature and pH was been built. Freundlich isotherms performed well to fit the nitrate adsorption data by biochar (R2>0.96) compared to Langmuir isotherms. The thermodynamic parameters (ΔH°, ΔG°, ΔS°) have been calculated for predicting the nature of adsorption.

Keywords: pollution, biochar, nitrate, adsorption

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Authors: Khushboo Bhavsar, Nisha K. Shah, Neha Parekh

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The status of wastewater treatment needs a novel and quick method for treating the wastewater containing ammoniacal nitrogen. Adsorption behavior of ammoniacal nitrogen from wastewater using the nanoparticles loaded coconut coir was investigated in the present work. Manganese Oxide (MnO2) and Zinc Oxide (ZnO) nanoparticles were prepared and used for the further adsorption study. Manganese nanoparticles loaded coconut coir (MNLCC) and Zinc nanoparticles loaded coconut coir (ZNLCC) were prepared via a simple method and was fully characterized. The properties of both MNLCC and ZNLCC were characterized by Scanning electron microscopy, Fourier Transform Infrared Spectroscopy and X-ray diffraction. Adsorption characteristics were studied using batch technique considering various parameters like pH, adsorbent dosage, time, temperature and agitation time. The NH3-N adsorption process for MNLCC and ZNLCC was thoroughly studied from both kinetic and equilibrium isotherm view-points. The results indicated that the adsorption efficiency of ZNLCC was better when compared to MNLCC. The adsorption kinetics at different experimental conditions showed that second order kinetic model best fits ensuring the monovalent binding sites existing in the present experimental system. The outcome of the entire study suggests that the ZNLCC can be a smart option for the treatment of the ammoniacal nitrogen containing wastewater.

Keywords: ammoniacal nitrogen, MnO2, Nanoparticles, ZnO

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Authors: Kajal K. Patel, M. N. Mehta, T. R. Singh

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When water is injected in oil formatted area in secondary oil recovery process the instability occurs near common interface due to viscosity difference of injected water and native oil. The governing equation gives rise to the non-linear partial differential equation and its solution has been obtained by Homotopy analysis method with appropriate guess value of the solution together with some conditions and standard relations. The solution gives the average cross-sectional area occupied by the schematic fingers during the occurs of instability phenomenon. The numerical and graphical presentation has developed by using Maple software.

Keywords: capillary pressure, homotopy analysis method, instability phenomenon, viscosity

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Authors: Clarinda Vitorino Nhangumbe, Ercília Sousa

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Weather derivatives are financial products used to cover non catastrophic weather events with a weather index as the underlying asset. The rainfall weather derivative pricing model is modeled based in the assumption that the rainfall dynamics follows Ornstein-Uhlenbeck process, and the partial differential equation approach is used to derive the convection-diffusion two dimensional time dependent partial differential equation, where the spatial variables are the rainfall index and rainfall depth. To compute the approximation solutions of the partial differential equation, the appropriate boundary conditions are suggested, and an explicit numerical method is proposed in order to deal efficiently with the different choices of the coefficients involved in the equation. Being an explicit numerical method, it will be conditionally stable, then the stability region of the numerical method and the order of convergence are discussed. The model is tested for real precipitation data.

Keywords: finite differences method, ornstein-uhlenbeck process, partial differential equations approach, rainfall derivatives

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Authors: Efri Mardawati, Ronny Purwadi, Made Tri Ari Penia Kresnowati, Tjandra Setiadi

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EFB are mainly composed of cellulose (≈ 43%), hemicellulose (≈ 23%) and lignin (≈20%). The palm oil empty fruit bunches (EFB) is the lignosellulosic waste from crude palm oil industries mainly compose of (≈ 43%), hemicellulose (≈ 23%) and lignin (≈20%). Xylan, a polymer made of pentose sugar xylose and the most abundant component of hemicellulose in plant cell wall. Further xylose can be used as a raw material for production of a wide variety of chemicals such as xylitol, which is extensively used in food, pharmaceutical and thin coating applications. Currently, xylose is mostly produced from xylan via chemical hydrolysis processes. However, these processes are normally conducted at a high temperature and pressure, which is costly, and the required downstream processes are relatively complex. As an alternative method, enzymatic hydrolysis of xylan to xylose offers an environmentally friendly biotechnological process, which is performed at ambient temperature and pressure with high specificity and at low cost. This process is catalysed by xylanolytic enzymes that can be produced by some fungal species such as Aspergillus niger, Penicillium crysogenum, Tricoderma reseei, etc. Fungal that will be used to produce crude xylanase enzyme in this study is T. Viride ITB CC L.67. It is the purposes of this research to study the influence of pretreatment of EFB for the enzymatic hydrolysis process, optimation of temperature and pH of the hydrolysis process, the influence of substrate and enzyme concentration to the enzymatic hydrolysis process, the dynamics of hydrolysis process and followingly to study the kinetics of this process. Xylose as the product of enzymatic hydrolysis process analyzed by HPLC. The results show that the thermal pretreatment of EFB enhance the enzymatic hydrolysis process. The enzymatic hydrolysis can be well approached by the Michaelis Menten kinetic model, and kinetic parameters are obtained from experimental data.

Keywords: oil palm empty fruit bunches (EFB), xylose, enzymatic hydrolysis, kinetic modelling

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Authors: Damir Latypov

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A hybrid classical-quantum algorithm to solve boundary integral equations (BIE) arising in problems of electromagnetic and acoustic scattering is proposed. The quantum speed-up is due to a Quantum Linear System Algorithm (QLSA). The original QLSA of Harrow et al. provides an exponential speed-up over the best-known classical algorithms but only in the case of sparse systems. Due to the non-local nature of integral operators, matrices arising from discretization of BIEs, are, however, dense. A QLSA for dense matrices was introduced in 2017. Its runtime as function of the system's size N is bounded by O(√Npolylog(N)). The run time of the best-known classical algorithm for an arbitrary dense matrix scales as O(N².³⁷³). Instead of exponential as in case of sparse matrices, here we have only a polynomial speed-up. Nevertheless, sufficiently high power of this polynomial, ~4.7, should make QLSA an appealing alternative. Unfortunately for the QLSA, the asymptotic separability of the Green's function leads to high compressibility of the BIEs matrices. Classical fast algorithms such as Multilevel Fast Multipole Method (MLFMM) take advantage of this fact and reduce the runtime to O(Nlog(N)), i.e., the QLSA is only quadratically faster than the MLFMM. To be truly impactful for computational electromagnetics and acoustics engineers, QLSA must provide more substantial advantage than that. We propose a computational scheme which combines elements of the classical fast algorithms with the QLSA to achieve the required performance.

Keywords: quantum linear system algorithm, boundary integral equations, dense matrices, electromagnetic scattering theory

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Authors: S. A. M. Yatim, Z. B. Ibrahim, K. I. Othman, M. Suleiman

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The method of solving second order stiff ordinary differential equation (ODEs) that is based on backward differentiation formula (BDF) is considered in this paper. We derived the method by increasing the order of the existing method using an improved strategy in choosing the step size. Numerical results are presented to compare the efficiency of the proposed method to the MATLAB’s suite of ODEs solvers namely ode15s and ode23s. The method was found to be efficient to solve second order ordinary differential equation.

Keywords: backward differentiation formulae, block backward differentiation formulae, stiff ordinary differential equation, variable step size

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Authors: Shrawan Baghel, Helen Cathcart, Biall J. O'Reilly

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Amorphous drug formulations have great potential to enhance solubility and thus bioavailability of BCS class II drugs. However, the higher free energy and molecular mobility of the amorphous form lowers the activation energy barrier for crystallization and thermodynamically drives it towards the crystalline state which makes them unstable. Accurate determination of the crystallization tendency/kinetics is the key to the successful design and development of such systems. In this study, dipyridamole (DPM) and cinnarizine (CNZ) has been selected as model compounds. Thermodynamic fragility (m_T) is measured from the heat capacity change at the glass transition temperature (Tg) whereas dynamic fragility (m_D) is evaluated using methods based on extrapolation of configurational entropy to zero 〖(m〗_(D_CE )), and heating rate dependence of Tg 〖(m〗_(D_Tg)). The mean relaxation time of amorphous drugs was calculated from Vogel-Tammann-Fulcher (VTF) equation. Furthermore, the correlation between fragility and glass forming ability (GFA) of model drugs has been established and the relevance of these parameters to crystallization of amorphous drugs is also assessed. Moreover, the crystallization kinetics of model drugs under isothermal conditions has been studied using Johnson-Mehl-Avrami (JMA) approach to determine the Avrami constant ‘n’ which provides an insight into the mechanism of crystallization. To further probe into the crystallization mechanism, the non-isothermal crystallization kinetics of model systems was also analysed by statistically fitting the crystallization data to 15 different kinetic models and the relevance of model-free kinetic approach has been established. In addition, the crystallization mechanism for DPM and CNZ at each extent of transformation has been predicted. The calculated fragility, glass forming ability (GFA) and crystallization kinetics is found to be in good correlation with the stability prediction of amorphous solid dispersions. Thus, this research work involves a multidisciplinary approach to establish fragility, GFA and crystallization kinetics as stability predictors for amorphous drug formulations.

Keywords: amorphous, fragility, glass forming ability, molecular mobility, mean relaxation time, crystallization kinetics, stability

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Authors: Emilienne Lardy, Eric Ballot, Mariam Lafkihi

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Efficient urban logistics requires a comprehensive understanding of traffic dynamics, particularly as it pertains to kinetic parameters influencing energy consumption and trip duration estimations. While real-time traffic information is increasingly accessible, current high-precision forecasting services embedded in route planning often function as opaque 'black boxes' for users. These services, typically relying on AI-processed counting data, fall short in accommodating open design parameters essential for management studies, notably within Supply Chain Management. This work revisits the modelling of traffic conditions in the context of city logistics, emphasizing its significance from the user’s point of view, with two focuses. Firstly, the focus is not on the vehicle flow but on the vehicles themselves and the impact of the traffic conditions on their driving behaviour. This means opening the range of studied indicators beyond vehicle speed, to describe extensively the kinetic and dynamic aspects of the driving behaviour. To achieve this, we leverage the Art. Kinema parameters are designed to characterize driving cycles. Secondly, this study examines how the driving context (i.e., exogenous factors to the traffic flow) determines the mentioned driving behaviour. Specifically, we explore how accurately the kinetic behaviour of a vehicle can be predicted based on a limited set of exogenous factors, such as time, day, road type, orientation, slope, and weather conditions. To answer this question, statistical analysis was conducted on real-world driving data, which includes high-frequency measurements of vehicle speed. A Factor Analysis and a Generalized Linear Model have been established to link kinetic parameters with independent categorical contextual variables. The results include an assessment of the adjustment quality and the robustness of the models, as well as an overview of the model’s outputs.

Keywords: factor analysis, generalised linear model, real world driving data, traffic congestion, urban logistics, vehicle kinematics

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Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

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A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs, and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine-learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient but not the magnitude. A neural network with two hidden layers were then used to learn the coefficient magnitudes along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction

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Authors: Raphael Zanella

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This works deals with the finite element approximation of axisymmetric problems. The weak formulation of the heat equation under the axisymmetry assumption is established for continuous finite elements. The weak formulation is implemented in a C++ solver with implicit march-in-time. The code is verified by space and time convergence tests using a manufactured solution. The solving of an example problem with an axisymmetric formulation is compared to that with a full-3D formulation. Both formulations lead to the same result, but the code based on the axisymmetric formulation is much faster due to the lower number of degrees of freedom. This confirms the correctness of our approach and the interest in using an axisymmetric formulation when it is possible.

Keywords: axisymmetric problem, continuous finite elements, heat equation, weak formulation

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Authors: S. M. Giripunje, Shikha Jindal

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Zinc sulphide (ZnS) quantum dots (QDs) were synthesized successfully via simple sonochemical method. X-ray diffraction (XRD), scanning electron microscopy (SEM) and high resolution transmission electron microscopy (HRTEM) analysis revealed the average size of QDs of the order of 3.7 nm. The band gap of the QDs was tuned to 5.2 eV by optimizing the synthesis parameters. UV-Vis absorption spectra of ZnS QD confirm the quantum confinement effect. Fourier transform infrared (FTIR) analysis confirmed the formation of single phase ZnS QDs. To fabricate the diode, blend of ZnS QDs and P3HT was prepared and the heterojunction of PEDOT:PSS and the blend was formed by spin coating on indium tin oxide (ITO) coated glass substrate. The diode behaviour of the heterojunction was analysed, wherein the ideality factor was found to be 2.53 with turn on voltage 0.75 V and the barrier height was found to be 1.429 eV. ZnS-Graphene QDs nanocomposite was characterised for the surface morphological study. It was found that the synthesized ZnS QDs appear as quasi spherical particles on the graphene sheets. The average particle size of ZnS-graphene nanocomposite QDs was found to be 8.4 nm. From voltage-current characteristics of ZnS-graphene nanocomposites, it is observed that the conductivity of the composite increases by 10⁴ times the conductivity of ZnS QDs. Thus the addition of graphene QDs in ZnS QDs enhances the mobility of the charge carriers in the composite material. Thus, the graphene QDs, with high specific area for a large interface, high mobility and tunable band gap, show a great potential as an electron-acceptors in photovoltaic devices.

Keywords: graphene, heterojunction, quantum confinement effect, quantum dots(QDs), zinc sulphide(ZnS)

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Authors: Sebastian Töpfer, Marta Gilaberte Basset, Jorge Fuenzalida, Fabian Steinlechner, Juan P. Torres, Markus Gräfe

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This work introduces a combination of digital phase-shifting holography with a non-linear interferometer using undetected photons. Non-linear interferometers can be used in combination with a measurement scheme called quantum imaging with undetected photons, which allows for the separation of the wavelengths used for sampling an object and detecting it in the imaging sensor. This method recently faced increasing attention, as it allows to use of exotic wavelengths (e.g., mid-infrared, ultraviolet) for object interaction while at the same time keeping the detection in spectral areas with highly developed, comparable low-cost imaging sensors. The object information, including its transmission and phase influence, is recorded in the form of an interferometric pattern. To collect these, this work combines the method of quantum imaging with undetected photons with digital phase-shifting holography with a minimal sampling of the interference. With this, the quantum imaging scheme gets extended in its measurement capabilities and brings it one step closer to application. Quantum imaging with undetected photons uses correlated photons generated by spontaneous parametric down-conversion in a non-linear interferometer to create indistinguishable photon pairs, which leads to an effect called induced coherence without induced emission. Placing an object inside changes the interferometric pattern depending on the object’s properties. Digital phase-shifting holography records multiple images of the interference with determined phase shifts to reconstruct the complete interference shape, which can afterward be used to analyze the changes introduced by the object and conclude its properties. An extensive characterization of this method was done using a proof-of-principle setup. The measured spatial resolution, phase accuracy, and transmission accuracy are compared for different combinations of camera exposure times and the number of interference sampling steps. The current limits of this method are shown to allow further improvements. To summarize, this work presents an alternative holographic measurement method using non-linear interferometers in combination with quantum imaging to enable new ways of measuring and motivating continuing research.

Keywords: digital holography, quantum imaging, quantum holography, quantum metrology

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Authors: Razieh Khalafi

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The brain is the information processing centre of the human body. Stimuli in the form of information are transferred to the brain and then brain makes the decision on how to respond to them. In this research, we propose a new partial differential equation which analyses the EEG signals and make a relationship between the incoming stimuli and the brain response to them. In order to test the proposed model, a set of external stimuli applied to the model and the model’s outputs were checked versus the real EEG data. The results show that this model can model the EEG signal well. The proposed model is useful not only for modelling of EEG signal in case external stimuli but it can be used for modelling of brain response in case of internal stimuli.

Keywords: brain, stimuli, partial differential equation, response, EEG signal

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Authors: Siu Hua Chang, Ayub Md Som, Jagannathan Krishnan

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The kinetics of Cu(II) transport through a bulk liquid membrane with different membrane materials was investigated in this work. Three types of membrane materials were used: Fresh cooking oil, waste cooking oil, and kerosene each of which was mixed with di-2-ethylhexylphosphoric acid (carrier) and tributylphosphate (modifier). Kinetic models derived from the kinetic laws of two consecutive irreversible first-order reactions were used to study the facilitated transport of Cu(II) across the source, membrane, and receiving phases of bulk liquid membrane. It was found that the transport kinetics of Cu(II) across the source phase was not affected by different types of membrane materials but decreased considerably when the membrane materials changed from kerosene, waste cooking oil to fresh cooking oil. The rate constants of Cu(II) removal and recovery processes through the bulk liquid membrane were also determined.

Keywords: transport kinetics, Cu(II), bulk liquid membrane, waste cooking oil

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Authors: Larbi Hammadi, N. Boudjenane, N. Benhallou, R. Houjedje, R. Reffis, M. Belhadri

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Many of clays exhibited the thixotropic behavior in which, the apparent viscosity of material decreases with time of shearing at constant shear rate. The structural kinetic model (SKM) was used to characterize the thixotropic behavior of two different kinds of clays used in fabrication of ceramic. Clays selected for analysis represent the fluid and semisolid clays materials. The SKM postulates that the change in the rheological behavior is associated with shear-induced breakdown of the internal structure of the clays. This model for the structure decay with time at constant shear rate assumes nth order kinetics for the decay of the material structure with a rate constant.

Keywords: ceramic, clays, structural kinetic model, thixotropy, viscosity

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Authors: Sam Bahreini, Payam Hayati

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Metal-organic coordination [Cu(L)₄(SCN)₂] was synthesized applying ultrasonic irradiation, and its photocatalytic performance for the degradation of Remdesivir (RS) under sunlight irradiation was systematically explored for the first time in this study. The physicochemical properties of the synthesized photocatalyst were investigated using Fourier-transform infrared (FT-IR), field emission scanning electron microscopy (FE-SEM), powder x-ray diffraction (PXRD), energy-dispersive x-ray (EDX), thermal gravimetric analysis (TGA), diffuse reflectance spectroscopy (DRS) techniques. Systematic examinations were carried out by changing irradiation time, temperature, solution pH value, contact time, RS concentration, and catalyst dosage. The photodegradation kinetic profiles were modeled in pseudo-first order, pseudo-second-order, and intraparticle diffusion models reflected that photodegradation onto [Cu(L)₄(SCN)₂] catalyst follows pseudo-first order kinetic model. The fabricated [Cu(L)₄(SCN)₂] nanostructure bandgap was determined as 2.60 eV utilizing the Kubelka-Munk formula from the diffuse reflectance spectroscopy method. Decreasing chemical oxygen demand (COD) (from 70.5 mgL-1 to 36.4 mgL-1) under optimal conditions well confirmed mineralizing of the RS drug. The values of ΔH° and ΔS° was negative, implying the process of adsorption is spontaneous and more favorable in lower temperatures.

Keywords: Photocatalytic degradation, COVID-19, density functional theory (DFT), molecular electrostatic potential (MEP)

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Authors: Salah Menouar, Sara Hassoul

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The dynamic of time-dependent three coupled oscillators is studied through an approach based on decoupling of them using the unitary transformation method. From a first unitary transformation, the Hamiltonian of the complicated original system is transformed to an equal but a simple one associated with the three coupled oscillators of which masses are unity. Finally, we diagonalize the matrix representation of the transformed hamiltonian by using a unitary matrix. The diagonalized Hamiltonian is just the same as the Hamiltonian of three simple oscillators. Through these procedures, the coupled oscillatory subsystems are completely decoupled. From this uncouplement, we can develop complete dynamics of the whole system in an easy way by just examining each oscillator independently. Such a development of the mechanical theory can be done regardless of the complication of the parameters' variations.

Keywords: schrödinger equation, hamiltonian, time-dependent three coupled oscillators, unitary transformation

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Authors: Katherine Dropiewski, Michael Yakimov, Vadim Tokranov, Allan Minns, Pavel Murat, Serge Oktyabrsky

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InAs Quantum Dots (QDs) in a GaAs matrix is a well-documented luminescent material with high light yield, as well as thermal and ionizing radiation tolerance due to quantum confinement. These benefits can be leveraged for high-efficiency, room temperature scintillation detectors. The proposed scintillator is composed of InAs QDs acting as luminescence centers in a GaAs stopping medium, which also acts as a waveguide. This system has appealing potential properties, including high light yield (~240,000 photons/MeV) and fast capture of photoelectrons (2-5ps), orders of magnitude better than currently used inorganic scintillators, such as LYSO or BaF2. The high refractive index of the GaAs matrix (n=3.4) ensures light emitted by the QDs is waveguided, which can be collected by an integrated photodiode (PD). Scintillation structures were grown using Molecular Beam Epitaxy (MBE) and consist of thick GaAs waveguiding layers with embedded sheets of modulation p-type doped InAs QDs. An AlAs sacrificial layer is grown between the waveguide and the GaAs substrate for epitaxial lift-off to separate the scintillator film and transfer it to a low-index substrate for waveguiding measurements. One consideration when using a low-density material like GaAs (~5.32 g/cm³) as a stopping medium is the matrix thickness in the dimension of radiation collection. Therefore, luminescence properties of very thick (4-20 microns) waveguides with up to 100 QD layers were studied. The optimization of the medium included QD shape, density, doping, and AlGaAs barriers at the waveguide surfaces to prevent non-radiative recombination. To characterize the efficiency of QD luminescence, low temperature photoluminescence (PL) (77-450 K) was measured and fitted using a kinetic model. The PL intensity degrades by only 40% at RT, with an activation energy for electron escape from QDs to the barrier of ~60 meV. Attenuation within the waveguide (WG) is a limiting factor for the lateral size of a scintillation detector, so PL spectroscopy in the waveguiding configuration was studied. Spectra were measured while the laser (630 nm) excitation point was scanned away from the collecting fiber coupled to the edge of the WG. The QD ground state PL peak at 1.04 eV (1190 nm) was inhomogeneously broadened with FWHM of 28 meV (33 nm) and showed a distinct red-shift due to self-absorption in the QDs. Attenuation stabilized after traveling over 1 mm through the WG, at about 3 cm⁻¹. Finally, a scintillator sample was used to test detection and evaluate timing characteristics using 5.5 MeV alpha particles. With a 2D waveguide and a small area of integrated PD, the collected charge averaged 8.4 x10⁴ electrons, corresponding to a collection efficiency of about 7%. The scintillation response had 80 ps noise-limited time resolution and a QD decay time of 0.6 ns. The data confirms unique properties of this scintillation detector which can be potentially much faster than any currently used inorganic scintillator.

Keywords: GaAs, InAs, molecular beam epitaxy, quantum dots, III-V semiconductor

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Authors: Mahsa Fathollahzadeh

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The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

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Authors: Ya-Fen Lee, Yun-Yao Chi

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The study aims to explore the relationship between risk perceptions of rockfall and revisit intention using a Structural Equation Modelling (SEM) analysis. A total of 573 valid questionnaires are collected from travelers to Taroko National Park, Taiwan. The findings show the majority of travellers have the medium perception of rockfall risk, and are willing to revisit the Taroko National Park. The revisit intention to Taroko National Park is influenced by hazardous preferences, willingness-to-pay, obstruction and attraction. The risk perception has an indirect effect on revisit intention through influencing willingness-to-pay. The study results can be a reference for mitigation the rockfall disaster.

Keywords: risk perception, rockfall, revisit intention, structural equation modelling

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Authors: Carla E. O. de Moraes, Gladson O. Antunes, Mauro A. Rincon

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The aim of this paper is to study the internal stabilization of the Bernoulli-Euler equation numerically. For this, we consider a square plate subjected to a feedback/damping force distributed only in a subdomain. An algorithm for obtaining an approximate solution to this problem was proposed and implemented. The numerical method used was the Finite Difference Method. Numerical simulations were performed and showed the behavior of the solution, confirming the theoretical results that have already been proved in the literature. In addition, we studied the validation of the numerical scheme proposed, followed by an analysis of the numerical error; and we conducted a study on the decay of the energy associated.

Keywords: Bernoulli-Euler plate equation, numerical simulations, stability, energy decay, finite difference method

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Authors: Shigeyuki Haruyama, Ken Kaminishi, Junji Kaneko, Tadayuki Kyoutani, Siti Ruhana Omar, Oke Oktavianty

Abstract:

This study is used as a definition method to the value and function in manufacturing sector. In concurrence of discussion about present condition of modeling method, until now definition of 1D-CAE is ambiguity and not conceptual. Across all the physics fields, those methods are defined with the formulation of differential algebraic equation which only applied time derivation and simulation. At the same time, we propose semi-acausal modeling concept and differential algebraic equation method as a newly modeling method which the efficiency has been verified through the comparison of numerical analysis result between the semi-acausal modeling calculation and FEM theory calculation.

Keywords: system model, physical models, empirical models, conservation law, differential algebraic equation, object-oriented

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Authors: Moustafa Osman Mohammed

Abstract:

The photocurrent generations are influencing ultra-high efficiency solar cells based on self-assembled quantum dot (QD) nanostructures. Nanocrystal quantum dots (QD) provide a great enhancement toward solar cell efficiencies through the use of quantum confinement to tune absorbance across the solar spectrum enabled multi-exciton generation. Based on theoretical predictions, QDs have potential to improve systems efficiency in approximate regular electrons excitation intensity greater than 50%. In solar cell devices, an intermediate band formed by the electron levels in quantum dot systems. The spatial architecture is exploring how can solar cell integrate and produce not only high open circuit voltage (> 1.7 eV) but also large short-circuit currents due to the efficient absorption of sub-bandgap photons. In the proposed QD system, the structure allows barrier material to absorb wavelengths below 700 nm while multi-photon processes in the used quantum dots to absorb wavelengths up to 2 µm. The assembly of the electronic model is flexible to demonstrate the atoms and molecules structure and material properties to tune control energy bandgap of the barrier quantum dot to their respective optimum values. In terms of energy virtual conversion, the efficiency and cost of the electronic structure are unified outperform a pair of multi-junction solar cell that obtained in the rigorous test to quantify the errors. The milestone toward achieving the claimed high-efficiency solar cell device is controlling the edge causes of energy bandgap between the barrier material and quantum dot systems according to the media design limits. Despite this remarkable potential for high photocurrent generation, the achievable open-circuit voltage (Voc) is fundamentally limited due to non-radiative recombination processes in QD solar cells. The orientation of voltage recovery system is compared theoretically with experimental Voc variation in mediation upper–limit obtained one diode modeling form at the cells with different bandgap (Eg) as classified in the proposed spatial architecture. The opportunity for improvement Voc is valued approximately greater than 1V by using smaller QDs through QD solar cell recovery systems as confined to other micro and nano operations states.

Keywords: nanotechnology, photovoltaic solar cell, quantum systems, renewable energy, environmental modeling

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