Search results for: quantum metrology

Authors: Bright Chukwunwike Uzuegbunam, Wojciech Paslawski, Hans Agren, Christer Halldin, Wolfgang Weber, Markus Luster, Thomas Arzberger, Behrooz Hooshyar Yousefi

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There is a need to develop a PET tracer that will enable to diagnosis and track the progression of Alpha-synucleinopathies (Parkinson’s disease [PD], dementia with Lewy bodies [DLB], multiple system atrophy [MSA]) in living subjects over time. Alpha-synuclein aggregates (a-syn), which are present in all the stages of disease progression, for instance, in PD, are a suitable target for in vivo PET imaging. For this reason, we have developed some promising a-syn tracers based on a disarylbisthiazole (DABTA) scaffold. The precursors are synthesized via a modified Hantzsch thiazole synthesis. The precursors were then radiolabeled via one- or two-step radiofluorination methods. The ligands were initially screened using a combination of molecular dynamics and quantum/molecular mechanics approaches in order to calculate the binding affinity to a-syn (in silico binding experiments). Experimental in vitro binding assays were also performed. The ligands were further screened in other experiments such as log D, in vitro plasma protein binding & plasma stability, biodistribution & brain metabolite analyses in healthy mice. Radiochemical yields were up to 30% - 72% in some cases. Molecular docking revealed possible binding sites in a-syn and also the free energy of binding to those sites (-28.9 - -66.9 kcal/mol), which correlated to the high binding affinity of the DABTAs to a-syn (Ki as low as 0.5 nM) and selectivity (> 100-fold) over Aβ and tau, which usually co-exist with a-synin some pathologies. The log D values range from 2.88 - 2.34, which correlated with free-protein fraction of 0.28% - 0.5%. Biodistribution experiments revealed that the tracers are taken up (5.6 %ID/g - 7.3 %ID/g) in the brain at 5 min (post-injection) p.i., and cleared out (values as low as 0.39 %ID/g were obtained at 120 min p.i. Analyses of the mice brain 20 min p.i. Revealed almost no radiometabolites in the brain in most cases. It can be concluded that in silico study presents a new venue for the rational development of radioligands with suitable features. The results obtained so far are promising and encourage us to further validate the DABTAs in autoradiography, immunohistochemistry, and in vivo imaging in non-human primates and humans.

Keywords: alpha-synuclein aggregates, alpha-synucleinopathies, PET imaging, tracer development

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Authors: Fakhreldin O. Suliman, Alia H. Al-Battashi

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This work explored the interaction of three different imidazoline drugs, naphazoline nitrate (NPH), oxymetazoline hydrochloride (OXY) and xylometazoline hydrochloride (XYL) with two different synthesized cucurbit[n]urils CB[n], cucurbit[7]uril (CB[7]) and cucuribit[8]uril (CB[8]). Three binary inclusion complexes have been investigated in solution and in the solid state. The solid complexes were obtained by lyophilization, whereas the physical mixtures of guests and hosts at a stoichiometric ratio of 1:1 were obtained for each drug. 1HNMR, electrospray ionization mass spectrometry (ESI-MS), and matrix-assisted laser desorption-ionization time-of-flight (MALDI-TOF) mass spectrometry was used to study the complexes prepared in aqueous media. The lyophilized solid complexes were characterized by Fourier transform-infrared spectroscopy (FT-IR), powder X-ray diffractometry (PXRD), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). MS, FT-IR and PXRD experimental results established in this work reveal that NPH, OXY and XYL molecules form stable inclusion complexes with the two hosts. The TGA and DSC confirmed the enhancement of the thermal stability of each drug and the production of a thermally stable solid complex. The 1HNMR has shown that the protons of the guests faced shifting in ppm and broadening of their peaks upon the formation of inclusion complexes with the selected CB[n]. The aromatic protons of the guest exhibited the highest changes in the chemical shifts and shape of the NMR peaks, suggesting their inclusion into the cavity of the CB[n]. The diffusion coefficients (D), developed from the diffusion-controlled NMR Spectroscopy (DOSY) measurements, for the complexation of the selected imidazoline drugs with CB[7] and CB[8], were decreased in the presence of hosts compared to the free guests indicating the formation of the guest-host adduct. Furthermore, we conducted molecular dynamic simulations and quantum mechanics calculations on these complexes. The results of the theoretical study corroborate the experimental findings and have also shed light on the mechanism of inclusion of the guests into the two hosts. This study generates initial data for potential drug delivery or drug formulation systems for these three selected imidazoline drug compounds based on their inclusion into the CB[n] cavities.

Keywords: cucurbit[n]urils, imidazoline, inclusion complexes, molecular dynamics, DFT calculations, mass spectrometry

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Authors: Zongmin Ma, Shaowen Zhang, Yueping Fu, Jun Tang, Yunbo Shi, Jun Liu

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Solid-state quantum sensors are attracting wide interest because of their high sensitivity at room temperature. In particular, spin properties of nitrogen–vacancy (NV) color centres in diamond make them outstanding sensors of magnetic fields, electric fields and temperature under ambient conditions. Much of the work on NV magnetic sensing has been done so as to achieve the smallest volume, high sensitivity of NV ensemble-based magnetometry using micro-cavity, light-trapping diamond waveguide (LTDW), nano-cantilevers combined with MEMS (Micro-Electronic-Mechanical System) techniques. Recently, frequency-modulated microwaves with continuous optical excitation method have been proposed to achieve high sensitivity of 6 μT/√Hz using individual NV centres at nanoscale. In this research, we built-up an experiment to measure static magnetic field through continuous wave optical excitation with frequency-modulated microwaves method under continuous illumination with green pump light at 532 nm, and bulk diamond sample with a high density of NV centers (1 ppm). The output of the confocal microscopy was collected by an objective (NA = 0.7) and detected by a high sensitivity photodetector. We design uniform and efficient excitation of the micro strip antenna, which is coupled well with the spin ensembles at 2.87 GHz for zero-field splitting of the NV centers. Output of the PD signal was sent to an LIA (Lock-In Amplifier) modulated signal, generated by the microwave source by IQ mixer. The detected signal is received by the photodetector, and the reference signal enters the lock-in amplifier to realize the open-loop detection of the NV atomic magnetometer. We can plot ODMR spectra under continuous-wave (CW) microwave. Due to the high sensitivity of the lock-in amplifier, the minimum detectable value of the voltage can be measured, and the minimum detectable frequency can be made by the minimum and slope of the voltage. The magnetic field sensitivity can be derived from η = δB√T corresponds to a 10 nT minimum detectable shift in the magnetic field. Further, frequency analysis of the noise in the system indicates that at 10Hz the sensitivity less than 10 nT/√Hz.

Keywords: nitrogen-vacancy (NV) centers, frequency-modulated microwaves, magnetic field sensitivity, noise density

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Authors: Hamada Ahmed, Mervat A. Abdel-Latif, Alaa. A. Ghoraba, Samah A. Ganna

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An experiment was conducted to determine the effect of microbial phytase (Quantum Blue®) supplementation on layer chickens fed diets with required or low phosphorous level in corn-soybean based diets. One hundred and sixteen 23-week-old Lohman brown laying hens were used in 8-week feeding trial. Hens were randomly allotted into four treatments where the group (1) (control group) was fed basal diet without phytase, group (2) fed basal diet supplemented with phytase, group (3) fed diet supplemented with phytase as a replacement of 25% of monocalcium phosphate and group (4) fed diet supplemented with phytase as a replacement of 50% of monocalcium phosphate. Records on daily egg production, egg mass, egg weight and body weight of hens at the end of experimental period were recorded. Results revealed no significant (p ≥ 0.05) differences were observed among the other dietary treatments in BW, egg production, egg mass, feed intake or feed conversion when these parameters were evaluated over the duration of the experiment while egg weight showed significant (p < 0.05) increase in all phytase supplemented groups. There was no significant (p ≥ 0.05) differences in egg quality including egg length, egg width, egg shape index, yolk height, yolk width, yolk index, yolk weight and yolk albumin ratio while egg albumin was significantly increased (p < 0.05) in group (2) and group (3). Egg shell weight increased significantly (p < 0.05) in all phytase supplemented groups when compared with the control group also shell thickness increased significantly (p < 0.05) in both group (2 &3). No significant (P ≥ 0.05) difference was observed in serum Ca, P level while alkaline phosphatase was significantly (P ˂ 0.05) increased in group (3). Egg shell analysis showed increase in egg shell ash% in all phytase supplemented groups when compared with the control group, egg shell calcium % was higher in group (3) and group (4) than the control group while group (2) showed lower egg shell calcium% than the other experimental groups, egg shell phosphorous% was higher in all phytase supplemented groups than the control group. Phosphorous digestability was significantly (P ˂ 0.05) increased in all phytase supplemented groups than the control group and the highest p digestability was in group (4). Calcium digestability showed significant (P ˂ 0.05) increase in all phytase supplemented groups when compared with the control group and the highest digetability was in group (4).

Keywords: layers, microbial phytase, Ca and P availability, egg production, egg characteristics

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Authors: Fang Liu, JiaJia Yao, GuanLin Wu, ZuMaoLi, XueYan Yang, HePeng Zhang, ZhiPeng Sun, JunShuai Xue

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The explosive increasing needs of data processing and information storage strongly drive the advancement of the binary logic system to multiple-valued logic system. Inherent negative differential resistance characteristic, ultra-high-speed switching time, and robust anti-irradiation capability make III-nitride resonant tunneling diode one of the most promising candidates for multi-valued logic devices. Here we report the monolithic integration of GaN resonant tunneling diodes in series to realize multiple negative differential resistance regions, obtaining at least three stable operating states. A multiply-by-three circuit is achieved by this combination, increasing the frequency of the input triangular wave from f0 to 3f0. The resonant tunneling diodes are grown by plasma-assistedmolecular beam epitaxy on free-standing c-plane GaN substrates, comprising double barriers and a single quantum well both at the atomic level. Device with a peak current density of 183kA/cm² in conjunction with a peak-to-valley current ratio (PVCR) of 2.07 is observed, which is the best result reported in nitride-based resonant tunneling diodes. Microwave oscillation event at room temperature was discovered with a fundamental frequency of 0.31GHz and an output power of 5.37μW, verifying the high repeatability and robustness of our device. The switching behavior measurement was successfully carried out, featuring rise and fall times in the order of picoseconds, which can be used in high-speed digital circuits. Limited by the measuring equipment and the layer structure, the switching time can be further improved. In general, this article presents a novel nitride device with multiple negative differential regions driven by the resonant tunneling mechanism, which can be used in high-speed multiple value logic field with reduced circuit complexity, demonstrating a new solution of nitride devices to break through the limitations of binary logic.

Keywords: GaN resonant tunneling diode, negative differential resistance, multiple-valued logic system, switching time, peak-to-valley current ratio

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Authors: Adedayo Adeleke, Dineo Pule

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The ongoing load-shedding in most parts of South Africa, combined with climate change causing severe drought conditions in Cape Town, has left electricity consumers seeking alternative sources of power and water. Solar energy, which is abundant in most parts of South Africa and is regarded as a clean and renewable source of energy, allows for the generation of electricity via solar photovoltaic systems. Rainwater harvesting is the collection and storage of rainwater from building rooftops, allowing people without access to water to collect it. The lack of dependable energy and water source must be addressed by shifting to solar energy via solar photovoltaic systems and rainwater harvesting. Before this can be done, the potential of building rooftops must be assessed to determine whether solar energy and rainwater harvesting will be able to meet or significantly contribute to Atlantis industrial areas' electricity and water demands. This research project presents methods and approaches for automatically extracting building rooftops in Atlantis industrial areas and evaluating their potential for solar photovoltaics and rainwater harvesting systems using Light Detection and Ranging (LiDAR) data and aerial imagery. The four objectives were to: (1) identify an optimal method of extracting building rooftops from aerial imagery and LiDAR data; (2) identify a suitable solar radiation model that can provide a global solar radiation estimate of the study area; (3) estimate solar photovoltaic potential overbuilding rooftop; and (4) estimate the amount of rainwater that can be harvested from the building rooftop in the study area. Mapflow, a plugin found in Quantum Geographic Information System(GIS) was used to automatically extract building rooftops using aerial imagery. The mean annual rainfall in Cape Town was obtained from a 29-year rainfall period (1991- 2020) and used to calculate the amount of rainwater that can be harvested from building rooftops. The potential for rainwater harvesting and solar photovoltaic systems was assessed, and it can be concluded that there is potential for these systems but only to supplement the existing resource supply and offer relief in times of drought and load-shedding.

Keywords: roof potential, rainwater harvesting, urban plan, roof extraction

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Authors: Salomão Manuel Francisco, Manuel António Salgueiro Da Silva, Bento Filipe Barreiras Pinto Cavadas, Teresa Monteiro Seixas

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In bachelor's degrees in Physics Education framework in Angola, and to a certain extent, within the community of Portuguese language countries (CPLP), teaching methodologies rely heavily on theoretical memorization and mathematical demonstrations. This approach often discourages students, particularly the female population, as the reliance on theoretical mathematical demonstrations generates the perception of Physics as an arduous, challenging discipline. To address this challenge and recognize the value of practical application as an evaluative criterion of material truth, we propose a practical activity in Environmental Physics that will be shared with Angolan higher education teachers, who will receive full scaffolding and support from the authors. These teachers, adopting and developing similar activities in a classroom setting, will contribute to the environmental education framework as well. Additionally, this work aligns with different goals of UNESCO's 2030 agenda, namely, specifically, goals 4, 5, 7, 11, 13, and 17. The experimental activity developed in this work is centered around the demonstration of the photovoltaic effect and its application for renewable energy production. The first objective of the activity is to study the variation of electrical power supplied by a photovoltaic system (PV) to an electrical circuit as the angle of light incidence changes. Students can observe that the power supplied to the circuit is greater when light rays fall perpendicularly on the PV. However, as the angle of incidence increases, resulting in a larger area covered by the light rays, the power supplied to the circuit decreases due to lower irradiance. The second objective is to demonstrate that the power output can be maximized by adjusting the circuit load resistance at each irradiance value. In these two parts of the activity, students can analyze experimental data taking into account the irradiance law and the equivalent circuit description of a PV cell. Through detailed data analysis, students are also expected to assess the effects of temperature on PV efficiency degradation and the efficiency enhancement provided by light concentration mechanisms. As a third objective, students can explore how the color of incident light affects the PV output power, considering the quantum nature of light and its interaction with the PV system.

Keywords: experiments, irradiation law, physic teaching, photovoltaic effect

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Authors: Victor Lopez-Richard, Rafael Schio Wengenroth Silva, Fabian Hartmann

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Memcomputing is a computational paradigm that combines information processing and storage on the same physical platform. Key elements for this topic are devices with an inherent memory, such as memristors, memcapacitors, and meminductors. Despite the widespread emergence of memory effects in various solid systems, a clear understanding of the basic microscopic mechanisms that trigger them is still a puzzling task. We report basic ingredients of the theory of solid-state transport, intrinsic to a wide range of mechanisms, as sufficient conditions for a memristive response that points to the natural emergence of memory. This emergence should be discernible under an adequate set of driving inputs, as highlighted by our theoretical prediction and general common trends can be thus listed that become a rule and not the exception, with contrasting signatures according to symmetry constraints, either built-in or induced by external factors at the microscopic level. Explicit analytical figures of merit for the memory modulation of the conductance are presented, unveiling very concise and accessible correlations between general intrinsic microscopic parameters such as relaxation times, activation energies, and efficiencies (encountered throughout various fields in Physics) with external drives: voltage pulses, temperature, illumination, etc. These building blocks of memory can be extended to a vast universe of materials and devices, with combinations of parallel and independent transport channels, providing an efficient and unified physical explanation for a wide class of resistive memory devices that have emerged in recent years. Its simplicity and practicality have also allowed a direct correlation with reported experimental observations with the potential of pointing out the optimal driving configurations. The main methodological tools used to combine three quantum transport approaches, Drude-like model, Landauer-Buttiker formalism, and field-effect transistor emulators, with the microscopic characterization of nonequilibrium dynamics. Both qualitative and quantitative agreements with available experimental responses are provided for validating the main hypothesis. This analysis also shades light on the basic universality of complex natural impedances of systems out of equilibrium and might help pave the way for new trends in the area of memory formation as well as in its technological applications.

Keywords: memories, memdevices, memristors, nonequilibrium states

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Authors: Irati Barandiaran, Xabier Velasco-Iza, Galder Kortaberria

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Hybrid inorganic/organic nanostructured materials based on block copolymers are of considerable interest in the field of Nanotechnology, taking into account that these nanocomposites combine the properties of polymer matrix and the unique properties of the added nanoparticles. The use of block copolymers as templates offers the opportunity to control the size and the distribution of inorganic nanoparticles. This research is focused on the surface modification of inorganic nanoparticles to reach a good interface between nanoparticles and polymer matrices which hinders the nanoparticle aggregation. The aim of this work is to obtain a good and selective dispersion of Fe3O4 magnetic nanoparticles into different types of block copolymers such us, poly(styrene-b-methyl methacrylate) (PS-b-PMMA), poly(styrene-b-ε-caprolactone) (PS-b-PCL) poly(isoprene-b-methyl methacrylate) (PI-b-PMMA) or poly(styrene-b-butadiene-b-methyl methacrylate) (SBM) by using different grafting strategies. Fe3O4 magnetic nanoparticles have been surface-modified with polymer or block copolymer brushes following different grafting methods (grafting to, grafting from and grafting through) to achieve a selective location of nanoparticles into desired domains of the block copolymers. Morphology of fabricated hybrid nanocomposites was studied by means of atomic force microscopy (AFM) and with the aim to reach well-ordered nanostructured composites different annealing methods were used. Additionally, nanoparticle amount has been also varied in order to investigate the effect of the nanoparticle content in the morphology of the block copolymer. Nowadays different characterization methods were using in order to investigate magnetic properties of nanometer-scale electronic devices. Particularly, two different techniques have been used with the aim of characterizing synthesized nanocomposites. First, magnetic force microscopy (MFM) was used to investigate qualitatively the magnetic properties taking into account that this technique allows distinguishing magnetic domains on the sample surface. On the other hand, magnetic characterization by vibrating sample magnetometer and superconducting quantum interference device. This technique demonstrated that magnetic properties of nanoparticles have been transferred to the nanocomposites, exhibiting superparamagnetic behavior similar to that of the maghemite nanoparticles at room temperature. Obtained advanced nanostructured materials could found possible applications in the field of dye-sensitized solar cells and electronic nanodevices.

Keywords: atomic force microscopy, block copolymers, grafting techniques, iron oxide nanoparticles

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Authors: Agnieszka Krzemińska, Katarzyna Świderek, Vicente Molinier, Piotr Paneth

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In order to understand in details the interactions between ligands and the enzyme isotope effects were studied between clinically used drugs that bind in the active site of Human Immunodeficiency Virus Reverse Transcriptase, HIV-1 RT, as well as triazole-based inhibitor that binds in the allosteric pocket of this enzyme. The magnitudes and origins of the resulting binding isotope effects were analyzed. Subsequently, binding isotope effect of the same triazole-based inhibitor bound in the active site were analyzed and compared. Together, these results show differences in binding origins in two sites of the enzyme and allow to analyze binding mode and place of newly synthesized inhibitors. Typical protocol is described below on the example of triazole ligand in the allosteric pocket. Triazole was docked into allosteric cavity of HIV-1 RT with Glide using extra-precision mode as implemented in Schroedinger software. The structure of HIV-1 RT was obtained from Protein Data Bank as structure of PDB ID 2RKI. The pKa for titratable amino acids was calculated using PROPKA software, and in order to neutralize the system 15 Cl- were added using tLEaP package implemented in AMBERTools ver.1.5. Also N-terminals and C-terminals were build using tLEaP. The system was placed in 144x160x144Å3 orthorhombic box of water molecules using NAMD program. Missing parameters for triazole were obtained at the AM1 level using Antechamber software implemented in AMBERTools. The energy minimizations were carried out by means of a conjugate gradient algorithm using NAMD. Then system was heated from 0 to 300 K with temperature increment 0.001 K. Subsequently 2 ns Langevin−Verlet (NVT) MM MD simulation with AMBER force field implemented in NAMD was carried out. Periodic Boundary Conditions and cut-offs for the nonbonding interactions, range radius from 14.5 to 16 Å, are used. After 2 ns relaxation 200 ps of QM/MM MD at 300 K were simulated. The triazole was treated quantum mechanically at the AM1 level, protein was described using AMBER and water molecules were described using TIP3P, as implemented in fDynamo library. Molecules 20 Å apart from the triazole were kept frozen, with cut-offs established on range radius from 14.5 to 16 Å. In order to describe interactions between triazole and RT free energy of binding using Free Energy Perturbation method was done. The change in frequencies from ligand in solution to ligand bounded in enzyme was used to calculate binding isotope effects.

Keywords: binding isotope effects, molecular dynamics, HIV, reverse transcriptase

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Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

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Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

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Authors: K. Mondal, S. Talapatra, M. Terrones, S. Pokhrel, C. Frizzel, B. Sumpter, V. Meunier, A. L. Elias

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Worldwide energy independence is reliant on the ability to leverage locally available resources for fuel production. Recently, syngas produced through gasification of carbonaceous materials provided a gateway to a host of processes for the production of various chemicals including transportation fuels. The basis of the production of gasoline and diesel-like fuels is the Fischer Tropsch Synthesis (FTS) process: A catalyzed chemical reaction that converts a mixture of carbon monoxide (CO) and hydrogen (H₂) into long chain hydrocarbons. Until now, it has been argued that only transition metal catalysts (usually Co or Fe) are active toward the CO hydrogenation and subsequent chain growth in the presence of hydrogen. In this paper, we demonstrate that carbon nanotube (CNT) surfaces are also capable of hydro-deoxygenating CO and producing long chain hydrocarbons similar to that obtained through the FTS but with orders of magnitude higher conversion efficiencies than the present state-of-the-art FTS catalysts. We have used advanced experimental tools such as XPS and microscopy techniques to characterize CNTs and identify C-O functional groups as the active sites for the enhanced catalytic activity. Furthermore, we have conducted quantum Density Functional Theory (DFT) calculations to confirm that C-O groups (inherent on CNT surfaces) could indeed be catalytically active towards reduction of CO with H₂, and capable of sustaining chain growth. The DFT calculations have shown that the kinetically and thermodynamically feasible route for CO insertion and hydro-deoxygenation are different from that on transition metal catalysts. Experiments on a continuous flow tubular reactor with various nearly metal-free CNTs have been carried out and the products have been analyzed. CNTs functionalized by various methods were evaluated under different conditions. Reactor tests revealed that the hydrogen pre-treatment reduced the activity of the catalysts to negligible levels. Without the pretreatment, the activity for CO conversion as found to be 7 µmol CO/g CNT/s. The O-functionalized samples showed very activities greater than 85 µmol CO/g CNT/s with nearly 100% conversion. Analyses show that CO hydro-deoxygenation occurred at the C-O/O-H functional groups. It was found that while the products were similar to FT products, differences in selectivities were observed which, in turn, was a result of a different catalytic mechanism. These findings now open a new paradigm for CNT-based hydrogenation catalysts and constitute a defining point for obtaining clean, earth abundant, alternative fuels through the use of efficient and renewable catalyst.

Keywords: CNT, CO Hydrodeoxygenation, DFT, liquid fuels, XPS, XTL

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Authors: Saif Alomari

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The paper aims at giving physical and mathematical descriptions of how the structural parameters of a resonant tunnelling diode (RTD) affect its output characteristics. Specifically, the value of the peak voltage, peak current, peak to valley current ratio (PVCR), and the difference between peak and valley voltages and currents ΔV and ΔI. A simulation-based approach using the Non-Equilibrium Green Function (NEGF) formalism based on the Silvaco ATLAS simulator is employed to conduct a series of designed experiments. These experiments show how the doping concentration in the emitter and collector layers, their thicknesses, and the width of the barriers and the quantum well influence the above-mentioned output characteristics. Each of these parameters was systematically changed while holding others fixed in each set of experiments. Factorial experiments are outside the scope of this work and will be investigated in future. The physics involved in the operation of the device is thoroughly explained and mathematical models based on curve fitting and underlaying physical principles are deduced. The models can be used to design devices with predictable output characteristics. These models were found absent in the literature that the author acanned. Results show that the doping concentration in each region has an effect on the value of the peak voltage. It is found that increasing the carrier concentration in the collector region shifts the peak to lower values, whereas increasing it in the emitter shifts the peak to higher values. In the collector’s case, the shift is either controlled by the built-in potential resulting from the concentration gradient or the conductivity enhancement in the collector. The shift to higher voltages is found to be also related to the location of the Fermi-level. The thicknesses of these layers play a role in the location of the peak as well. It was found that increasing the thickness of each region shifts the peak to higher values until a specific characteristic length, afterwards the peak becomes independent of the thickness. Finally, it is shown that the thickness of the barriers can be optimized for a particular well width to produce the highest PVCR or the highest ΔV and ΔI. The location of the peak voltage is important in optoelectronic applications of RTDs where the operating point of the device is usually the peak voltage point. Furthermore, the PVCR, ΔV, and ΔI are of great importance for building RTD-based oscillators as they affect the frequency response and output power of the oscillator.

Keywords: peak to valley ratio, peak voltage shift, resonant tunneling diodes, structural parameters

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Authors: Mahmoud Reza Hosseini

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The universe is in a continuous expansion process, resulting in the reduction of its density and temperature. Also, by extrapolating back from its current state, the universe at its early times has been studied known as the big bang theory. According to this theory, moments after creation, the universe was an extremely hot and dense environment. However, its rapid expansion due to nuclear fusion led to a reduction in its temperature and density. This is evidenced through the cosmic microwave background and the universe structure at a large scale. However, extrapolating back further from this early state reaches singularity which cannot be explained by modern physics and the big bang theory is no longer valid. In addition, one can expect a nonuniform energy distribution across the universe from a sudden expansion. However, highly accurate measurements reveal an equal temperature mapping across the universe which is contradictory to the big bang principles. To resolve this issue, it is believed that cosmic inflation occurred at the very early stages of the birth of the universe According to the cosmic inflation theory, the elements which formed the universe underwent a phase of exponential growth due to the existence of a large cosmological constant. The inflation phase allows the uniform distribution of energy so that an equal maximum temperature could be achieved across the early universe. Also, the evidence of quantum fluctuations of this stage provides a means for studying the types of imperfections the universe would begin with. Although well-established theories such as cosmic inflation and the big bang together provide a comprehensive picture of the early universe and how it evolved into its current state, they are unable to address the singularity paradox at the time of universe creation. Therefore, a practical model capable of describing how the universe was initiated is needed. This research series aims at addressing the singularity issue by introducing an energy conversion mechanism. This is accomplished by establishing a state of energy called a “neutral state”, with an energy level which is referred to as “base energy” capable of converting into other states. Although it follows the same principles, the unique quanta state of the base energy allows it to be distinguishable from other states and have a uniform distribution at the ground level. Although the concept of base energy can be utilized to address the singularity issue, to establish a complete picture, the origin of the base energy should be also identified. This matter is the subject of the first study in the series “A Conceptual Study for Investigating the Creation of Energy and Understanding the Properties of Nothing” which is discussed in detail. Therefore, the proposed concept in this research series provides a road map for enhancing our understating of the universe's creation from nothing and its evolution and discusses the possibility of base energy as one of the main building blocks of this universe.

Keywords: big bang, cosmic inflation, birth of universe, energy creation

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Authors: Chrislaura Carmo, Luca Deiana, Mafalda Laranjo, Abilio Sobral, Armando Cordova

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Photodynamic therapy (PDT) is currently used for the treatment of malignancies and premalignant tumors. It is based on the capture of a photosensitizing molecule (PS) which, when excited by light at a certain wavelength, reacts with oxygen and generates oxidizing species (radicals, singlet oxygen, triplet species) in target tissues, leading to cell death. BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indaceno) derivatives are emerging as important candidates for photosensitizer in photodynamic therapy of cancer cells due to their high triplet quantum yield. Today these dyes are relevant molecules in photovoltaic materials and fluorescent sensors. In this study, it will be demonstrated the possibility that BODIPY can be covalently linked to thioglycolic acid through the click reaction. Thiol−ene click chemistry has become a powerful synthesis method in materials science and surface modification. The design of biobased allyl-terminated precursors with high renewable carbon content for the construction of the thiol-ene polymer networks is essential for sustainable development and green chemistry. The work aims to synthesize the BODIPY (10-(4-(allyloxy) phenyl)-2,8-diethyl-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2',1'-f] [1,3,2] diazaborinin-4-ium-5-uide) and to click reaction with Thioglycolic acid. BODIPY was synthesized by the condensation reaction between aldehyde and pyrrole in dichloromethane, followed by in situ complexation with BF3·OEt2 in the presence of the base. Then it was functionalized with allyl bromide to achieve the double bond and thus be able to carry out the click reaction. The thiol−ene click was performed using DMPA (2,2-Dimethoxy-2-phenylacetophenone) as a photo-initiator in the presence of UV light (320–500 nm) in DMF at room temperature for 24 hours. Compounds were characterized by standard analytical techniques, including UV-Vis Spectroscopy, 1H, 13C, 19F NMR and mass spectroscopy. The results of this study will be important to link BODIPY to polymers through the thiol group offering a diversity of applications and functionalization. This new molecule can be tested as third-generation photosensitizers, in which the dye is targeted by antibodies or nanocarriers by cells, mainly in cancer cells, PDT and Photodynamic Antimicrobial Chemotherapy (PACT). According to our studies, it was possible to visualize a click reaction between allyl BODIPY and thioglycolic acid. Our team will also test the reaction with other thiol groups for comparison. Further, we will do the click reaction of BODIPY with a natural polymer linked with a thiol group. The results of the above compounds will be tested in PDT assays on various lung cancer cell lines.

Keywords: bodipy, click reaction, thioglycolic acid, allyl, thiol-ene click

Procedia PDF Downloads 132

Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

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Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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Authors: Aloke Bapli, Debabrata Seth

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Graphene oxide (GO) is the two-dimensional (2D) nanoscale allotrope of carbon having several physiochemical properties such as high mechanical strength, high surface area, strong thermal and electrical conductivity makes it an important candidate in various modern applications such as drug delivery, supercapacitors, sensors etc. GO has been used in the photothermal treatment of cancers and Alzheimer’s disease etc. The main idea to choose GO in our work is that it is a surface active molecule, it has a large number of hydrophilic functional groups such as carboxylic acid, hydroxyl, epoxide on its surface and in basal plane. So it can easily interact with organic fluorophores through hydrogen bonding or any other kind of interaction and easily modulate the photophysics of the probe molecules. We have used different spectroscopic techniques for our work. The Ground-state absorption spectra and steady-state fluorescence emission spectra were measured by using UV-Vis spectrophotometer from Shimadzu (model-UV-2550) and spectrofluorometer from Horiba Jobin Yvon (model-Fluoromax 4P) respectively. All the fluorescence lifetime and anisotropy decays were collected by using time-correlated single photon counting (TCSPC) setup from Edinburgh instrument (model: LifeSpec-II, U.K.). Herein, we described the photophysics of a hydrophilic molecule 7-(n,n׀-diethylamino) coumarin-3-carboxylic acid (7-DCCA) in the reverse micelles containing GO. It was observed that photophysics of dye is modulated in the presence of GO compared to photophysics of dye in the absence of GO inside the reverse micelles. Here we have reported the solvent relaxation and rotational relaxation time in GO containing reverse micelle and compare our work with normal reverse micelle system by using 7-DCCA molecule. Normal reverse micelle means reverse micelle in the absence of GO. The absorption maxima of 7-DCCA were blue shifted and emission maxima were red shifted in GO containing reverse micelle compared to normal reverse micelle. The rotational relaxation time in GO containing reverse micelle is always faster compare to normal reverse micelle. Solvent relaxation time, at lower w₀ values, is always slower in GO containing reverse micelle compare to normal reverse micelle and at higher w₀ solvent relaxation time of GO containing reverse micelle becomes almost equal to normal reverse micelle. Here emission maximum of 7-DCCA exhibit bathochromic shift in GO containing reverse micelles compared to that in normal reverse micelles because in presence of GO the polarity of the system increases, as polarity increases the emission maxima was red shifted an average decay time of GO containing reverse micelle is less than that of the normal reverse micelle. In GO containing reverse micelle quantum yield, decay time, rotational relaxation time, solvent relaxation time at λₑₓ=375 nm is always higher than λₑₓ=405 nm, shows the excitation wavelength dependent photophysics of 7-DCCA in GO containing reverse micelles.

Keywords: photophysics, reverse micelle, rotational relaxation, solvent relaxation

Procedia PDF Downloads 156

Authors: Mahmoud Reza Hosseini

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The universe is in a continuous expansion process, resulting in the reduction of its density and temperature. Also, by extrapolating back from its current state, the universe at its early times is studied, known as the big bang theory. According to this theory, moments after creation, the universe was an extremely hot and dense environment. However, its rapid expansion due to nuclear fusion led to a reduction in its temperature and density. This is evidenced through the cosmic microwave background and the universe structure at a large scale. However, extrapolating back further from this early state reaches singularity, which cannot be explained by modern physics, and the big bang theory is no longer valid. In addition, one can expect a nonuniform energy distribution across the universe from a sudden expansion. However, highly accurate measurements reveal an equal temperature mapping across the universe, which is contradictory to the big bang principles. To resolve this issue, it is believed that cosmic inflation occurred at the very early stages of the birth of the universe. According to the cosmic inflation theory, the elements which formed the universe underwent a phase of exponential growth due to the existence of a large cosmological constant. The inflation phase allows the uniform distribution of energy so that an equal maximum temperature can be achieved across the early universe. Also, the evidence of quantum fluctuations of this stage provides a means for studying the types of imperfections the universe would begin with. Although well-established theories such as cosmic inflation and the big bang together provide a comprehensive picture of the early universe and how it evolved into its current state, they are unable to address the singularity paradox at the time of universe creation. Therefore, a practical model capable of describing how the universe was initiated is needed. This research series aims at addressing the singularity issue by introducing a state of energy called a "neutral state," possessing an energy level that is referred to as the "base energy." The governing principles of base energy are discussed in detail in our second paper in the series "A Conceptual Study for Addressing the Singularity of the Emerging Universe," which is discussed in detail. To establish a complete picture, the origin of the base energy should be identified and studied. In this research paper, the mechanism which led to the emergence of this natural state and its corresponding base energy is proposed. In addition, the effect of the base energy in the space-time fabric is discussed. Finally, the possible role of the base energy in quantization and energy exchange is investigated. Therefore, the proposed concept in this research series provides a road map for enhancing our understating of the universe's creation from nothing and its evolution and discusses the possibility of base energy as one of the main building blocks of this universe.

Keywords: big bang, cosmic inflation, birth of universe, energy creation, universe evolution

Procedia PDF Downloads 99

Authors: Wedad Albalawi

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The mathematical inequalities have been the core of mathematical study and used in almost all branches of mathematics as well in various areas of science and engineering. The inequalities by Hardy, Littlewood and Polya were the first significant composition of several science. This work presents fundamental ideas, results and techniques, and it has had much influence on research in various branches of analysis. Since 1934, various inequalities have been produced and studied in the literature. Furthermore, some inequalities have been formulated by some operators; in 1989, weighted Hardy inequalities have been obtained for integration operators. Then, they obtained weighted estimates for Steklov operators that were used in the solution of the Cauchy problem for the wave equation. They were improved upon in 2011 to include the boundedness of integral operators from the weighted Sobolev space to the weighted Lebesgue space. Some inequalities have been demonstrated and improved using the Hardy–Steklov operator. Recently, a lot of integral inequalities have been improved by differential operators. Hardy inequality has been one of the tools that is used to consider integrity solutions of differential equations. Then, dynamic inequalities of Hardy and Coposon have been extended and improved by various integral operators. These inequalities would be interesting to apply in different fields of mathematics (functional spaces, partial differential equations, mathematical modeling). Some inequalities have been appeared involving Copson and Hardy inequalities on time scales to obtain new special version of them. A time scale is an arbitrary nonempty closed subset of the real numbers. Then, the dynamic inequalities on time scales have received a lot of attention in the literature and has become a major field in pure and applied mathematics. There are many applications of dynamic equations on time scales to quantum mechanics, electrical engineering, neural networks, heat transfer, combinatorics, and population dynamics. This study focuses on Hardy and Coposon inequalities, using Steklov operator on time scale in double integrals to obtain special cases of time-scale inequalities of Hardy and Copson on high dimensions. The advantage of this study is that it uses the one-dimensional classical Hardy inequality to obtain higher dimensional on time scale versions that will be applied in the solution of the Cauchy problem for the wave equation. In addition, the obtained inequalities have various applications involving discontinuous domains such as bug populations, phytoremediation of metals, wound healing, maximization problems. The proof can be done by introducing restriction on the operator in several cases. The concepts in time scale version such as time scales calculus will be used that allows to unify and extend many problems from the theories of differential and of difference equations. In addition, using chain rule, and some properties of multiple integrals on time scales, some theorems of Fubini and the inequality of H¨older.

Keywords: time scales, inequality of hardy, inequality of coposon, steklov operator

Procedia PDF Downloads 96

Authors: Shahrukh Ahmad, Purnendu Bose

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Algal-Bacterial photobioreactors (ABPBRs) have emerged as a promising technology for sustainable biomass production and wastewater treatment. Nutrient removal is seldom done in sewage treatment plants and large volumes of wastewater which still have nutrients are being discharged and that can lead to eutrophication. That is why ABPBR plays a vital role in wastewater treatment. However, improving the efficiency of ABPBR remains a significant challenge. This study aims to enhance ABPBR efficiency by focusing on two key aspects: nutrient removal and cost-effective optimization of the light source. By integrating nutrient removal and cost analysis for light source optimization, this study proposes practical strategies for improving ABPBR efficiency. To reduce organic carbon and convert ammonia to nitrates, domestic wastewater from a 130 MLD sewage treatment plant (STP) was aerated with a hydraulic retention time (HRT) of 2 days. The treated supernatant had an approximate nitrate and phosphate values of 16 ppm as N and 6 ppm as P, respectively. This supernatant was then fed into the ABPBR, and the removal of nutrients (nitrate as N and phosphate as P) was observed using different colored LED bulbs, namely white, blue, red, yellow, and green. The ABPBR operated with a 9-hour light and 3-hour dark cycle, using only one color of bulbs per cycle. The study found that the white LED bulb, with a photosynthetic photon flux density (PPFD) value of 82.61 µmol.m-2 .sec-1 , exhibited the highest removal efficiency. It achieved a removal rate of 91.56% for nitrate and 86.44% for phosphate, surpassing the other colored bulbs. Conversely, the green LED bulbs showed the lowest removal efficiencies, with 58.08% for nitrate and 47.48% for phosphate at an HRT of 5 days. The quantum PAR (Photosynthetic Active Radiation) meter measured the photosynthetic photon flux density for each colored bulb setting inside the photo chamber, confirming that white LED bulbs operated at a wider wavelength band than the others. Furthermore, a cost comparison was conducted for each colored bulb setting. The study revealed that the white LED bulb had the lowest average cost (Indian Rupee)/light intensity (µmol.m-2 .sec-1 ) value at 19.40, while the green LED bulbs had the highest average cost (INR)/light intensity (µmol.m-2 .sec-1 ) value at 115.11. Based on these comparative tests, it was concluded that the white LED bulbs were the most efficient and costeffective light source for an algal photobioreactor. They can be effectively utilized for nutrient removal from secondary treated wastewater which helps in improving the overall wastewater quality before it is discharged back into the environment.

Keywords: algal bacterial photobioreactor, domestic wastewater, nutrient removal, led bulbs

Procedia PDF Downloads 79

Authors: Nabil Al-Zaqri

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Semiconductor photocatalysts with surface defects display incredible light absorption bandwidth, and these defects function as highly active sites for oxidation processes by interacting with the surface band structure. Accordingly, engineering the photocatalyst with surface oxygen vacancies will enhance the semiconductor nanostructure's photocatalytic efficiency. Herein, a CeO2₋ₓ nanostructure is designed under the influence of low-frequency ultrasonic waves to create surface oxygen vacancies. This approach enhances the photocatalytic efficiency compared to many heterostructures while keeping the intrinsiccrystal structure intact. Ultrasonic waves induce the acoustic cavitation effect leading to the dissemination of active elements on the surface, which results in vacancy formation in conjunction with larger surface area and smaller particle size. The structural analysis of CeO₂₋ₓ revealed higher crystallinity, as well as morphological optimization, and the presence of oxygen vacancies is verified through Raman, X-rayphotoelectron spectroscopy, temperature-programmed reduction, photoluminescence, and electron spinresonance analyses. Oxygen vacancies accelerate the redox cycle between Ce₄+ and Ce₃+ by prolongingphotogenerated charge recombination. The ultrasound-treated pristine CeO₂ sample achieved excellenthydrogen production showing a quantum efficiency of 1.125% and efficient organic degradation. Ourpromising findings demonstrated that ultrasonic treatment causes the formation of surface oxygenvacancies and improves photocatalytic hydrogen evolution and pollution degradation. Conclusion: Defect engineering of the ceria nanoparticles with oxygen vacancies was achieved for the first time using low-frequency ultrasound treatment. The U-CeO₂₋ₓsample showed high crystallinity, and morphological changes were observed. Due to the acoustic cavitation effect, a larger surface area and small particle size were observed. The ultrasound treatment causes particle aggregation and surface defects leading to oxygen vacancy formation. The XPS, Raman spectroscopy, PL spectroscopy, and ESR results confirm the presence of oxygen vacancies. The ultrasound-treated sample was also examined for pollutant degradation, where 1O₂was found to be the major active species. Hence, the ultrasound treatment influences efficient photocatalysts for superior hydrogen evolution and an excellent photocatalytic degradation of contaminants. The prepared nanostructure showed excellent stability and recyclability. This work could pave the way for a unique post-synthesis strategy intended for efficient photocatalytic nanostructures.

Keywords: surface defect, CeO₂₋ₓ, photocatalytic, water treatment, H₂ production

Procedia PDF Downloads 141

Authors: Elizabeth O. Odewale, Sachithra T. Wanasinghe, Aaron S. Rury

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Cavity polaritons form when molecular excitons strongly couple to photons in carefully constructed optical cavities. These polaritons, which are hybrid light-matter states possessing a unique combination of photonic and excitonic properties, present the opportunity to manipulate the properties of various semiconductor materials. The systematic manipulation of materials through polariton formation could potentially improve the functionalities of many optoelectronic devices such as lasers, light-emitting diodes, photon-based quantum computers, and solar cells. However, the prospects of leveraging polariton formation for novel devices and device operation depend on more complete connections between the properties of molecular chromophores, and the hybrid light-matter states they form, which remains an outstanding scientific goal. Specifically, for most optoelectronic applications, it is paramount to understand how polariton formation affects the spectra of light absorbed by molecules coupled strongly to cavity photons. An essential feature of a polariton state is its dispersive energy, which occurs due to the enhanced spatial delocalization of the polaritons relative to bare molecules. To leverage the spatial delocalization of cavity polaritons, angle-resolved photoluminescence excitation spectroscopy was employed in characterizing light emission from the polaritonic states. Using lasers of appropriate energies, the polariton branches were resonantly excited to understand how molecular light absorption changes under different strong light-matter coupling conditions. Since an excited state has a finite lifetime, the photon absorbed by the polariton decays non-radiatively into lower-lying molecular states, from which radiative relaxation to the ground state occurs. The resulting fluorescence is collected across several angles of excitation incidence. By modeling the behavior of the light emission observed from the lower-lying molecular state and combining this result with the output of angle-resolved transmission measurements, inferences are drawn about how the behavior of molecules changes when they form polaritons. These results show how the intrinsic properties of molecules, such as the excitonic lifetime, affect the rate at which the polaritonic states relax. While it is true that the lifetime of the photon mediates the rate of relaxation in a cavity, the results from this study provide evidence that the lifetime of the molecular exciton also limits the rate of polariton relaxation.

Keywords: flourescece, molecules in cavityies, optical cavity, photoluminescence excitation, spectroscopy, strong coupling

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Authors: Henda Gnakate Biba, Ndassa Mouafon Issa

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Dictionaries modeled on the Western model [tonic accent languages] are not suitable and do not account for tonal languages phonologically, which is why the [prosodic and phonological] ethnographic dictionary was designed. It is a glossary that expresses the tones and the rhythm of words. It recreates exactly the speaking or singing of a tonal language, and allows the non-speaker of this language to pronounce the words as if they were a native. It is a dictionary adapted to tonal languages. It was built from ethnomusicological theorems and phonological processes, according to Jean. J. Rousseau 1776 hypothesis /To say and to sing were once the same thing/. Each word in the French dictionary finds its corresponding language, ekaη. And each word ekaη is written on a musical staff. This ethnographic dictionary is also an inventive, original and innovative research thesis, but it is also an inventive, original and innovative research thesis. A contribution to the theoretical, musicological, ethno musicological and linguistic conceptualization of languages, giving rise to the practice of interlocution between the social and cognitive sciences, the activities of artistic creation and the question of modeling in the human sciences: mathematics, computer science, translation automation and artificial intelligence. When you apply this theory to any text of a folksong of a world-tone language, you do not only piece together the exact melody, rhythm, and harmonies of that song as if you knew it in advance but also the exact speaking of this language. The author believes that the issue of the disappearance of tonal languages and their preservation has been structurally resolved, as well as one of the greatest cultural equations related to the composition and creation of tonal, polytonal and random music. The experimentation confirming the theorization designed a semi-digital, semi-analog application which translates the tonal languages of Africa (about 2,100 languages) into blues, jazz, world music, polyphonic music, tonal and anatonal music and deterministic and random music). To test this application, I use a music reading and writing software that allows me to collect the data extracted from my mother tongue, which is already modeled in the musical staves saved in the ethnographic (semiotic) dictionary for automatic translation ( volume 2 of the book). Translation is done (from writing to writing, from writing to speech and from writing to music). Mode of operation: you type a text on your computer, a structured song (chorus-verse), and you command the machine a melody of blues, jazz and, world music or, variety etc. The software runs, giving you the option to choose harmonies, and then you select your melody.

Keywords: music, language, entenglement, science, research

Procedia PDF Downloads 69

Authors: Taro Komori, Toshiki Gushi, Akihito Anzai, Taku Hirose, Kaoru Toko, Shinji Isogami, Takashi Suemasu

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Ferrimagnetic antiperovskite Mn₄₋ₓNiₓN thin film exhibits both small saturation magnetization and rather large perpendicular magnetic anisotropy (PMA) when x is small. Both of them are suitable features for application to current induced domain wall motion devices using spin transfer torque (STT). In this work, we successfully grew antiperovskite 30-nm-thick Mn₄₋ₓNiₓN epitaxial thin films on MgO(001) and STO(001) substrates by MBE in order to investigate their crystalline qualities and magnetic and magneto-transport properties. Crystalline qualities were investigated by X-ray diffraction (XRD). The magnetic properties were measured by vibrating sample magnetometer (VSM) at room temperature. Anomalous Hall effect was measured by physical properties measurement system. Both measurements were performed at room temperature. Temperature dependence of magnetization was measured by VSM-Superconducting quantum interference device. XRD patterns indicate epitaxial growth of Mn₄₋ₓNiₓN thin films on both substrates, ones on STO(001) especially have higher c-axis orientation thanks to greater lattice matching. According to VSM measurement, PMA was observed in Mn₄₋ₓNiₓN on MgO(001) when x ≤ 0.25 and on STO(001) when x ≤ 0.5, and MS decreased drastically with x. For example, MS of Mn₃.₉Ni₀.₁N on STO(001) was 47.4 emu/cm³. From the anomalous Hall resistivity (ρAH) of Mn₄₋ₓNiₓN thin films on STO(001) with the magnetic field perpendicular to the plane, we found out Mr/MS was about 1 when x ≤ 0.25, which suggests large magnetic domains in samples and suitable features for DW motion device application. In contrast, such square curves were not observed for Mn₄₋ₓNiₓN on MgO(001), which we attribute to difference in lattice matching. Furthermore, it’s notable that although the sign of ρAH was negative when x = 0 and 0.1, it reversed positive when x = 0.25 and 0.5. The similar reversal occurred for temperature dependence of magnetization. The magnetization of Mn₄₋ₓNiₓN on STO(001) increases with decreasing temperature when x = 0 and 0.1, while it decreases when x = 0.25. We considered that these reversals were caused by magnetic compensation which occurred in Mn₄₋ₓNiₓN between x = 0.1 and 0.25. We expect Mn atoms of Mn₄₋ₓNiₓN crystal have larger magnetic moments than Ni atoms do. The temperature dependence stated above can be explained if we assume that Ni atoms preferentially occupy the corner sites, and their magnetic moments have different temperature dependence from Mn atoms at the face-centered sites. At the compensation point, Mn₄₋ₓNiₓN is expected to show very efficient STT and ultrafast DW motion with small current density. What’s more, if angular momentum compensation is found, the efficiency will be best optimized. In order to prove the magnetic compensation, X-ray magnetic circular dichroism will be performed. Energy dispersive X-ray spectrometry is a candidate method to analyze the accurate composition ratio of samples.

Keywords: compensation, ferrimagnetism, Mn₄N, PMA

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Authors: Maria Fontenele, Claude-Gilles Dussap, Vincent Dumouilla, Baptiste Boit

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Roquette Frères is a producer of plant-based ingredients that employs many processes to extract relevant molecules and often transforms them through chemical and physical processes to create desired ingredients with specific functionalities. In this context, Roquette encounters numerous multi-component complex systems in their processes, including fibers, proteins, and carbohydrates, in an aqueous environment. To develop, control, and optimize both new and old processes, Roquette aims to develop new in silico tools. Currently, Roquette uses process modelling tools which include specific thermodynamic models and is willing to develop computational methodologies such as molecular dynamics simulations to gain insights into the complex interactions in such complex media, and especially hydrogen bonding interactions. The issue at hand concerns aqueous mixtures of polyols with high dry matter content. The polyols mannitol and sorbitol molecules are diastereoisomers that have nearly identical chemical structures but very different physicochemical properties: for example, the solubility of sorbitol in water is 2.5 kg/kg of water, while mannitol has a solubility of 0.25 kg/kg of water at 25°C. Therefore, predicting liquid-solid equilibrium properties in this case requires sophisticated solution models that cannot be based solely on chemical group contributions, knowing that for mannitol and sorbitol, the chemical constitutive groups are the same. Recognizing the significance of solvation phenomena in polyols, the GePEB (Chemical Engineering, Applied Thermodynamics, and Biosystems) team at Institut Pascal has developed the COSMO-UCA model, which has the structural advantage of using quantum mechanics tools to predict formation and phase equilibrium properties. In this work, we use molecular dynamics simulations to elucidate the behavior of polyols in aqueous solution. Specifically, we employ simulations to compute essential metrics such as radial distribution functions and hydrogen bond autocorrelation functions. Our findings illuminate a fundamental contrast: sorbitol and mannitol exhibit disparate hydrogen bond lifetimes within aqueous environments. This observation serves as a cornerstone in elucidating the divergent physicochemical properties inherent to each compound, shedding light on the nuanced interplay between their molecular structures and water interactions. We also present a methodology to predict the physicochemical properties of complex solutions, taking as sole input the three-dimensional structure of the molecules in the medium. Finally, by developing knowledge models, we represent some physicochemical properties of aqueous solutions of sorbitol and mannitol.

Keywords: COSMO models, hydrogen bond, molecular dynamics, thermodynamics

Procedia PDF Downloads 44

Authors: Nidhi Choudhary, Silke A. Peeters, Ciaran T. Lennon, Dmytro Besprozvannyy, Harm C. M. Knoops, Robert H. Hadfield

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Superconducting Nanowire Single Photon Detectors (SNSPDs) have become leading devices in quantum optics and photonics, known for their exceptional efficiency in detecting single photons from ultraviolet to mid-infrared wavelengths with minimal dark counts, low noise, and reduced timing jitter. Recent advancements in materials science focus attention on refractory metal thin films such as NbN and NbTiN to enhance the optical properties and superconducting performance of SNSPDs, opening the way for next-generation detectors. These films have been deposited by several different techniques, such as atomic layer deposition (ALD), plasma pro-advanced plasma processing (ASP) and magnetron sputtering. The fabrication flexibility of these films enables precise control over morphology, crystallinity, stoichiometry and optical properties, which is crucial for optimising the SNSPD performance. Hence, it is imperative to study the optical and superconducting properties of these materials across a wide range of wavelengths. This study provides a comprehensive analysis of the optical and superconducting properties of some important materials in this category (NbN, NbTiN) by different deposition methods. Using Variable angle ellipsometry spectroscopy (VASE), we measured the refractive index, extinction, and absorption coefficient across a wide wavelength range (200-1700 nm) to enhance light confinement for optical communication devices. The critical temperature and sheet resistance were measured using a four-probe method in a custom-built, cryogen-free cooling system with a Sumitomo RDK-101D cold head and CNA-11C compressor. Our results indicate that ALD-deposited NbN shows a higher refractive index and extinction coefficient in the near-infrared region (~1500 nm) than sputtered NbN of the same thickness. Further, the analysis of the optical properties of plasma pro-ASP deposited NbTiN was performed at different substrate bias voltages and different thicknesses. The analysis of substrate bias voltage indicates that the maximum value of the refractive index and extinction coefficient observed for the substrate biasing of 50-80 V across a substrate bias range of (0 V - 150 V). The optical properties of sputtered NbN films are also investigated in terms of the different substrate temperatures during deposition (100 °C-500 °C). We find the higher the substrate temperature during deposition, the higher the value of the refractive index and extinction coefficient has been observed. In all our superconducting thin films ALD-deposited NbN films possess the highest critical temperature (~12 K) compared to sputtered (~8 K) and plasma pro-ASP (~5 K).

Keywords: optical communication, thin films, superconductivity, atomic layer deposition (ALD), niobium nitride (NbN), niobium titanium nitride (NbTiN), SNSPD, superconducting detector, photon-counting.

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Authors: Jana Andzane, Gunta Kunakova, Margarita Baitimirova, Mikelis Marnauza, Floriana Lombardi, Donats Erts

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Bismuth selenide (Bi₂Se₃) is known as a narrow band gap semiconductor with pronounced thermoelectric (TE) and topological insulator (TI) properties. Unique TI properties offer exciting possibilities for fundamental research as observing the exciton condensate and Majorana fermions, as well as practical application in spintronic and quantum information. In turn, TE properties of this material can be applied for wide range of thermoelectric applications, as well as for broadband photodetectors and near-infrared sensors. Nanostructuring of this material results in improvement of TI properties due to suppression of the bulk conductivity, and enhancement of TE properties because of increased phonon scattering at the nanoscale grains and interfaces. Regarding TE properties, crystallographic growth direction, as well as orientation of the nanostructures relative to the growth substrate, play significant role in improvement of TE performance of nanostructured material. For instance, Bi₂Se₃ layers consisting of randomly oriented nanostructures and/or of combination of them with planar nanostructures show significantly enhanced in comparison with bulk and only planar Bi₂Se₃ nanostructures TE properties. In this work, a catalyst-free vapour-solid deposition technique was applied for controlled obtaining of different types of Bi₂Se₃ nanostructures and continuous nanostructured layers for targeted applications. For example, separated Bi₂Se₃ nanoplates, nanobelts and nanowires can be used for investigations of TI properties; consisting from merged planar and/or randomly oriented nanostructures Bi₂Se₃ layers are useful for applications in heat-to-power conversion devices and infrared detectors. The vapour-solid deposition was carried out using quartz tube furnace (MTI Corp), equipped with an inert gas supply and pressure/temperature control system. Bi₂Se₃ nanostructures/nanostructured layers of desired type were obtained by adjustment of synthesis parameters (process temperature, deposition time, pressure, carrier gas flow) and selection of deposition substrate (glass, quartz, mica, indium-tin-oxide, graphene and carbon nanotubes). Morphology, structure and composition of obtained Bi₂Se₃ nanostructures and nanostructured layers were inspected using SEM, AFM, EDX and HRTEM techniques, as well as home-build experimental setup for thermoelectric measurements. It was found that introducing of temporary carrier gas flow into the process tube during the synthesis and deposition substrate choice significantly influence nanostructures formation mechanism. Electrical, thermoelectric, and topological insulator properties of different types of deposited Bi₂Se₃ nanostructures and nanostructured coatings are characterized as a function of thickness and discussed.

Keywords: bismuth seleinde, nanostructures, topological insulator, vapour-solid deposition

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Authors: Brad Fox

Abstract:

Between something and nothing, a bit of both, neither/nor, a figment of the imagination, the womb of the universe - questions of what matter is, where it exists and what it means continue to surge up from the bottom of our concepts and theories. This paper looks at divergences and convergences, intimations and mistranslations, in a lineage of thought that begins with Plato’s Timaeus, travels through Arabic Spain and Syria, finally to end up in the language of science. Up to the 13th century, philosophers in Christian France based such inquiries on a questionable and fragmented translation of the Timaeus by Calcidius, with a commentary that conflated the Platonic concept of khora (‘space’ or ‘void’) with Aristotle’s hyle (‘primal matter’ as derived from ‘wood’ as a building material). Both terms were translated by Calcidius as silva. For 700 years, this was the only source for philosophers of matter in the Latin-speaking world. Bernard Silvestris, in his Cosmographia, exemplifies the concepts developed before new translations from Arabic began to pour into the Latin world from such centers as the court of Toledo. Unlike their counterparts across the Pyrenees, 13th century philosophers in Muslim Spain had access to a broad vocabulary for notions of primal matter. The prolific and visionary theologian, philosopher, and poet Muhyiddin Ibn Arabi could draw on the Ikhwan Al-Safa’s 10th Century renderings of Aristotle, which translated the Greek hyle as the everyday Arabic word maddah, still used for building materials today. He also often used the simple transliteration of hyle as hayula, probably taken from Ibn Sina. The prophet’s son-in-law Ali talked of dust in the air, invisible until it is struck by sunlight. Ibn Arabi adopted this dust - haba - as an expression for an original metaphysical substance, nonexistent but susceptible to manifesting forms. Ibn Arabi compares the dust to a phoenix, because we have heard about it and can conceive of it, but it has no existence unto itself and can be described only in similes. Elsewhere he refers to it as quwwa wa salahiyya - pure potentiality and readiness. The final portion of the paper will compare Bernard and Ibn Arabi’s notions of matter to the recent ontology developed by theoretical physicist and philosopher Karen Barad. Looking at Barad’s work with the work of Nils Bohr, it will argue that there is a rich resonance between Ibn Arabi’s paradoxical conceptions of matter and the quantum vacuum fluctuations verified by recent lab experiments. The inseparability of matter and meaning in Barad recall Ibn Arabi’s original response to Ibn Rushd’s question: Does revelation offer the same knowledge as rationality? ‘Yes and No,’ Ibn Arabi said, ‘and between the yes and no spirit is divided from matter and heads are separated from bodies.’ Ibn Arabi’s double affirmation continues to offer insight into our relationship to momentary experience at its most fundamental level.

Keywords: Karen Barad, Muhyiddin Ibn Arabi, primal matter, Bernard Silvestris

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Authors: Anna V. Zaporozhchenko, Dmytro Kutnyakhov, Katherina Medjanik, Christian Tusche, Hans-Joachim Elmers, Olena Fedchenko, Sergey Chernov, Martin Ellguth, Sergej A. Nepijko, Gerd Schoenhense

Abstract:

Graphene reveals a unique electronic structure that predetermines many intriguing properties such as massless charge carriers, optical transparency and high velocity of fermions at the Fermi level, opening a wide horizon of future applications. Hence, a detailed investigation of the electronic structure of graphene is crucial. The method of choice is angular resolved photoelectron spectroscopy ARPES. Here we present experiments using time-of-flight (ToF) momentum microscopy, being an alternative way of ARPES using full-field imaging of the whole Brillouin zone (BZ) and simultaneous acquisition of up to several 100 energy slices. Unlike conventional ARPES, k-microscopy is not limited in simultaneous k-space access. We have recorded the whole first BZ of graphene on Ir(111) including all six Dirac cones. As excitation source we used synchrotron radiation from BESSY II (Berlin) at the U125-2 NIM, providing linearly polarized (both polarizations p- and s-) VUV radiation. The instrument uses a delay-line detector for single-particle detection up the 5 Mcps range and parallel energy detection via ToF recording. In this way, we gather a 3D data stack I(E,kx,ky) of the full valence electronic structure in approx. 20 mins. Band dispersion stacks were measured in the energy range of 14 eV up to 23 eV with steps of 1 eV. The linearly-dispersing graphene bands for all six K and K’ points were simultaneously recorded. We find clear features of hybridization with the substrate, in particular in the linear dichroism in the angular distribution (LDAD). Recording of the whole Brillouin zone of graphene/Ir(111) revealed new features. First, the intensity differences (i.e. the LDAD) are very sensitive to the interaction of graphene bands with substrate bands. Second, the dark corridors are investigated in detail for both, p- and s- polarized radiation. They appear as local distortions of photoelectron current distribution and are induced by quantum mechanical interference of graphene sublattices. The dark corridors are located in different areas of the 6 Dirac cones and show chirality behaviour with a mirror plane along vertical axis. Moreover, two out of six show an oval shape while the rest are more circular. It clearly indicates orientation dependence with respect to E vector of incident light. Third, a pattern of faint but very sharp lines is visible at energies around 22eV that strongly remind on Kikuchi lines in diffraction. In conclusion, the simultaneous study of all six Dirac cones is crucial for a complete understanding of dichroism phenomena and the dark corridor.

Keywords: band structure, graphene, momentum microscopy, LDAD

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Authors: Subhojyoti Chatterjee, Peter J. Mahon, Feng Wang

Abstract:

Resveratrol (RvL), a phenolic compound, is a key ingredient in wine and tomatoes that has been studied over the years because of its important bioactivities such as anti-oxidant, anti-aging and antimicrobial properties. Out of the two isomeric forms of resveratrol i.e. trans and cis, the health benefit is primarily associated with the trans form. Thus, studying the structural properties of the isomers will not only provide an insight into understanding the RvL isomers, but will also help in designing parameters for differentiation in order to achieve 99.9% purity of trans-RvL. In the present study, density function theory (DFT) study is conducted, using the B3LYP/6-311++G** model to explore the through bond and through space intramolecular interactions. Properties such as vibrational spectroscopy (IR and Raman), nuclear magnetic resonance (NMR) spectra, excess orbital energy spectrum (EOES), energy based decomposition analyses (EDA) and Fukui function are calculated. It is discovered that the structure of trans-RvL, although it is C1 non-planar, the backbone non-H atoms are nearly in the same plane; whereas the cis-RvL consists of two major planes of R1 and R2 that are not in the same plane. The absence of planarity gives rise to a H-bond of 2.67Å in cis-RvL. Rotation of the C(5)-C(8) single bond in trans-RvL produces higher energy barriers since it may break the (planar) entire conjugated structure; while such rotation in cis-RvL produces multiple minima and maxima depending on the positions of the rings. The calculated FT-IR spectrum shows very different spectral features for trans and cis-RvL in the region 900 – 1500 cm-1, where the spectral peaks at 1138-1158 cm-1 are split in cis-RvL compared to a single peak at 1165 cm-1 in trans-RvL. In the Raman spectra, there is significant enhancement of cis-RvL in the region above 3000cm-1. Further, the carbon chemical environment (13C NMR) of the RvL molecule exhibit a larger chemical shift for cis-RvL compared to trans-RvL (Δδ = 8.18 ppm) for the carbon atom C(11), indicating that the chemical environment of the C group in cis-RvL is more diverse than its other isomer. The energy gap between highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) is 3.95 eV for trans and 4.35 eV for cis-RvL. A more detailed inspection using the recently developed EOES revealed that most of the large energy differences i.e. Δεcis-trans > ±0.30 eV, in their orbitals are contributed from the outer valence shell. They are MO60 (HOMO), MO52-55 and MO46. The active sites that has been captured by Fukui function (f + > 0.08) are associated with the stilbene C=C bond of RvL and cis-RvL is more active at these sites than in trans-RvL, as cis orientation breaks the large conjugation of trans-RvL so that the hydroxyl oxygen’s are more active in cis-RvL. Finally, EDA highlights the interaction energy (ΔEInt) of the phenolic compound, where trans is preferred over the cis-RvL (ΔΔEi = -4.35 kcal.mol-1) isomer. Thus, these quantum mechanics results could help in unwinding the diversified beneficial activities associated with resveratrol.

Keywords: resveratrol, FT-IR, Raman, NMR, excess orbital energy spectrum, energy decomposition analysis, Fukui function

Procedia PDF Downloads 194