Search results for: photoreflectance anisotropy (PRA)

Authors: Asmaa Tahiri, Mouktafi Amine

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A substantial number of traditional medical research has been put forward to managing and treating mental disorders. At the present time, to our best knowledge, it is believed that fundamental understanding of the underlying causes of the majority psychological disorders needs to be explored further to inform early diagnosis, managing symptoms and treatment. The emerging field of evolutionary psychology is a promising prospect to address the origin of mental disorders, potentially leading to more effective treatments. Schizophrenia as a topical mental disorder has been linked to the evolutionary adaptation of the human brain represented in the brain connectivity and asymmetry directly linked to humans higher brain cognition in contrast to other primates being our direct living representation of the structure and connectivity of our earliest common African ancestors. As proposed in the evolutionary psychology scientific literature the pathophysiology of schizophrenia is expressed and directly linked to altered connectivity between the Hippocampal Formation (HF) and Dorsolateral Prefrontal Cortex (DLPFC). This research paper presents the results of the use of tractography analysis using multiple open access Diffusion Weighted Imaging (DWI) datasets of healthy subjects, schizophrenia-affected subjects and primates to illustrate the relevance of the aforementioned brain regions connectivity and the underlying evolutionary changes in the human brain. Deterministic fiber tracking and streamline analysis were used to generate connectivity matrices from the DWI datasets overlaid to compute distances and highlight disconnectivity patterns in conjunction with other fiber tracking metrics; Fractional Anisotropy (FA), Mean Diffusivity (MD) and Radial Diffusivity (RD).

Keywords: tractography, evolutionary psychology, schizophrenia, brain connectivity

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Authors: Reda Abdel Azim

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Gas conning phenomenon considered one of the prevalent matter in oil field applications as it significantly affects the amount of produced oil, increase cost of production operation and it has a direct effect on oil reservoirs recovery efficiency as well. Therefore, evaluation of such phenomenon and study the reservoir mechanisms that may strongly affect invading gas to the producing formation is crucial. Gas conning is a result of an imbalance between two major forces controlling the oil production: gravitational and viscous forces especially in naturally fractured reservoirs where the capillary pressure forces are negligible. Once the gas invading the producing formation near the wellbore due to large producing oil rate, the oil gas contact will change and such reservoirs are prone to gas conning. Moreover, the oil volume expected to be produced requires the use of long horizontal perforated well. This work presents a numerical simulation study to predict and propose solutions to gas coning in naturally fractured oil reservoirs. The simulation work is based on discrete fractures and permeability tensors approaches. The governing equations are discretized using finite element approach and Galerkin’s least square technique (GLS) is employed to stabilize the equation solutions. The developed simulator is validated against Eclipse-100 using horizontal fractures. The matrix and fracture properties are modelled. Critical rate, breakthrough time and GOR are determined to be used in investigation of the effect of matrix and fracture properties on gas coning. Results show that fracture distribution in terms of diverse dip and azimuth has a great effect on conning occurring. In addition, fracture porosity, anisotropy ratio, and fracture aperture.

Keywords: gas conning, finite element, fractured reservoirs, multiphase

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Authors: Ehsan Pegah, Huabei Liu

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Determination of the internal friction angle (φ) in natural soil deposits is an important issue in geotechnical engineering. The main objective of this study was to examine the evaluation of this parameter in overconsolidated granular soil deposits by using the P-wave velocity and the anisotropic components of S-wave velocity (i.e., both the vertical component (SV) and the horizontal component (SH) of S-wave). To this end, seventeen pairs of P-wave and S-wave seismic refraction profiles were carried out at three different granular sites in Iran using non-invasive seismic wave methods. The acquired shot gathers were processed, from which the P-wave, SV-wave and SH-wave velocities were derived. The reference values of φ and overconsolidation ratio (OCR) in the soil deposits were measured through laboratory tests. By assuming cross-anisotropy of the soils, the P-wave and S-wave velocities were utilized to develop an equation for calculating the coefficient of lateral earth pressure at-rest (K₀) based on the theory of elasticity for a cross-anisotropic medium. In addition, to develop an equation for OCR estimation in granular geomaterials in terms of SH/SV velocity ratios, a general regression analysis was performed on the resulting information from this research incorporated with the respective data published in the literature. The calculated K₀ values coupled with the estimated OCR values were finally employed in the Mayne and Kulhawy formula to evaluate φ in granular soil deposits. The results showed that reliable values of φ could be estimated based on the seismic wave velocities. The findings of this study may be used as the appropriate approaches for economic and non-invasive determination of in-situ φ in granular soil deposits using the surface seismic surveys.

Keywords: angle of internal friction, overconsolidation ratio, granular soils, P-wave velocity, SV-wave velocity, SH-wave velocity

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Authors: Suhair Saleh, Ahmad Aljaberi

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Cationic lipid-mediated delivery of nucleic acids represents an exciting approach for developing therapeutically realistic gene medicines. Elucidation of the molecular and formulation requirements for efficient lipofection is a prerequisite to enhance the biological activity of such delivery systems. To this end, the in vitro lipofection activity of the ionizable asymmetric 1,2-dialkoylamidopropane-based derivatives bearing single primary amine group as the cationic head group was evaluated. The electrostatic interactions of these cationic lipids with plasmid DNA in physiologically relevant medium were investigated by means of gel electrophoresis retardation and Eth-Br quenching assays. The effect of the presence of the helper lipid on these interactions was evaluated. The physicochemical properties of these lipids in terms of bilayer fluidity and extent of ionization were investigated using fluorescence anisotropy and surface potential techniques, respectively. The results showed that only the active lipid, 1,2lmp[5], existed in a liquid crystalline state at physiological temperature. Moreover, the extent of ionization of this lipid in assemblies was significantly higher that it's saturated analogues. Inclusion of the helper lipid DOPE improved the encapsulation and association between 1,2lmp[5] and plasmid DNA, which was reflected by the significant boost of lipofection activity of the 1,2lmp[5]/DOPE formulation as compared to the lipid alone. In conclusion, membrane fluidity and sufficient protonation of ionizable cationic lipid are required for efficient association and encapsulation of plasmid DNA and promoting improved in vitro lipofection activity.

Keywords: cationic lipids, gene delivery, lipofection, membrane fluidity, helper lipids, surface potential

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Authors: Andrew Gryguć, Seyed Behzad Behravesh, Hamid Jahed, Mary Wells, Wojciech Macek, Bruce Williams

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This extended abstract investigates the influence of the multiaxial loading on the fatigue behavior of forged magnesium through quantitative analysis of its fracture surface topography and mesoscopic cracking orientation. Fatigue tests were performed on hollow tubular sample geometries extracted from closed-die forged AZ80 Mg components, with three different multiaxial strain paths (axial/shear), proportional, 45° out of phase, and 90° out of phase. Regardless of the strain path, fatigue cracks are initiated at the outer surface of the specimen where the combined stress state is largest. Depending on the salient mode of deformation, distinctive features in the fracture surface manifested themselves with different topographic amplitudes, surface roughness, and mesoscopic cracking orientation in the vicinity of the initiation site. The dominant crack propagation path was in the circumferential direction of the hollow tubular specimen (i.e., cracking transverse to the sample axis, with little to no branching), which is congruent with previous findings of low to moderate shear strain energy density (SED) multiaxial loading. For proportional loading, the initiation zone surface morphology was largely flat and striated, whereas, at phase angles of 45° and 90°, the initiation surface became more faceted and inclined. Overall, both a qualitative and quantitative link was developed between the fracture surface morphology and the level of non-proportionality in the loading providing useful insight into the fracture mechanics of forged magnesium as a relevant focus for future study.

Keywords: fatigue, fracture, magnesium, forging, fractography, anisotropy, strain energy density, asymmetry, multiaxial fatigue

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Authors: V. Yu. Volgutov, A. I. Orlova, S. A. Khainakov

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NaZr2(PO4)3 (NZP) and their structural analogues are characterized by a peculiar behaviors on heating – they have different expansion and contraction along different crystallographic directions due to specific arrangements of crystal structure in these compounds. An important feature of such structures is the ability to incorporate into their structural analogues wide variety of metal cations having different size and oxidation states, with different combinations and concentrations. These cations are located in different crystallographic non-equivalent positions of octahedral tetrahedral crystal framework as well as in inter-framework cavities. Through, due to iso- and hetero-valent isomorphism of the cations (and the anions) in NZP, it becomes possible to tuning the compositions and to obtain the compounds with ‘on a plan’ properties. For the design of compounds with low and ultra-low thermal expansion including those with tailored thermal expansion properties, the following crystallochemical principles it seems are promising: 1) Insertion into crystal M1 position the cations having different sizes and, 2) the variation in the composition of compounds, providing different occupation of crystal M1 position. Following these principles we have designed and synthesized the next NZP-type phosphates series: a) where radii of the cations in the M1 crystal position was varied: Zr1/4Zr2(PO4)3 - Th1/4Zr2(PO4)3 (series I); R1/3Zr2(PO4)3 where R= Nd, Eu, Er (series II), b) where the occupation of M1 crystal position was varied: Zr1/4Zr2(PO4)3-Er1/3Zr2(PO4)3 (series III) and Zr1/4Zr2(PO4)3-Sr1/2Zr2(PO4)3 (series IV). The thermal expansion parameters were determined over the range of 25-800ºC. For each series the minimum axial coefficient of thermal expansion αa = αb, αc and their anisotropy Δα = Iαa - αcI, 10-6 K-1 was found as next: -1.51, 1.07, 2.58 for Th1/4Zr2(PO4)3 (series I); -0.72, 0.10, 0.81 for Nd1/3Zr2(PO4)3 (series II); -2.78, 1.35, 4.12 for Er1/6Zr1/8Zr2(PO4)3 (series III); 2.23, 1.32, 0.91 for Sr1/2Zr2(PO4)3 (series IV). The measured tendencies of the thermal expansion of crystals were in good agreement with predicted ones. For one of the members from the studied phosphates namely Th1/16Zr3/16Zr2(PO4)3 structural refinement have been carried out at 25, 200, 600, and 800°C. The dependencies of the structural parameters with the temperature have been determined.

Keywords: high-temperature crystallography, NaZr2(PO4)3, (NZP) analogs, structural-chemical principles, tuning thermal expansion

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Authors: Muhammad Habib, Lin Tang, Guoliang Xue, Attaur Rahman, Myong-Ho Kim, Soonil Lee, Xuefan Zhou, Yan Zhang, Dou Zhang

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Designing a high-performance, lead-free ceramic has become a cutting-edge research topic due to growing concerns about the toxic nature of lead-based materials. In this work, a convenient strategy of compositional design and domain engineering is applied to the lead-fee BiFeO₃-BaTiO₃ ceramics, which provides a flexible polarization-free-energy profile for domain switching. Here, simultaneously enhanced dynamic piezoelectric constant (d33* = 772 pm/V) and a good thermal-stability (d33* = 26% over the temperature of 20-180 ᵒC) are achieved with a high Curie temperature (TC) of 432 ᵒC. This high piezoelectric strain performance is collectively attributed to multiple effects such as thermal quenching, suppression of defect charges by donor doping, chemically induced local structure heterogeneity, and electric field-induced phase transition. Furthermore, the addition of BT content decreased octahedral tilting, reduced anisotropy for domain switching and increased tetragonality (cₜ/aₜ), providing a wider polar length for B-site cation displacement, leading to high piezoelectric strain performance. Atomic-resolution transmission electron microscopy and piezoelectric force microscopy combined with X-ray diffraction results strongly support the origin of high piezoelectricity. The high and temperature-stable piezoelectric strain response of this work is superior to those of other lead-free ceramics. The synergistic approach of composition design and the concept present here for the origin of high strain response provides a paradigm for the development of materials for high-temperature piezoelectric actuator applications.

Keywords: Piezoelectric, BiFeO3-BaTiO3, Quenching, Temperature-insensitive

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Authors: T. S. Soliman, A. G. Galyas, E. V. Rusinova, S. A. Vshivkov

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The liquid crystals combining properties of a liquid and an anisotropic crystal substance play an important role in a science and engineering. Molecules of cellulose and its derivatives have rigid helical conformation, stabilized by intramolecular hydrogen bonds. Therefore the macromolecules of these polymers are capable to be ordered at dissolution and form liquid crystals of cholesteric type. Phase diagrams of solutions of some cellulose derivatives are known. However, little is known about the effect of a magnetic field on the viscosity of polymer solutions. The systems hydroxypropyl cellulose (HPC) – ethanol, HPC – ethylene glycol, HPC–DМАA, HPC–DMF, ethyl cellulose (EC)–ethanol, EC–DMF, were studied in the presence and absence of magnetic field. The solution viscosity was determined on a Rheotest RN 4.1 rheometer. The effect of a magnetic field on the solution properties was studied with the use of two magnets, which induces a magnetic-field-lines directed perpendicularly and parallel to the rotational axis of a rotor. Application of the magnetic field is shown to be accompanied by an increase in the additional assembly of macromolecules, as is evident from a gain in the radii of light scattering particles. In the presence of a magnetic field, the long chains of macromolecules are oriented in parallel with field lines. Such an orientation is associated with the molecular diamagnetic anisotropy of macromolecules. As a result, supramolecular particles are formed, especially in the vicinity of the region of liquid crystalline phase transition. The magnetic field leads to the increase in viscosity of solutions. The results were used to plot the concentration dependence of η/η0, where η and η0 are the viscosities of solutions in the presence and absence of a magnetic field, respectively. In this case, the values of viscosity corresponding to low shear rates were chosen because the concentration dependence of viscosity at low shear rates is typical for anisotropic systems. In the investigated composition range, the values of η/η0 are described by a curve with a maximum.

Keywords: rheology, liquid crystals, magnetic field, cellulose ethers

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Authors: Huixin Wei, Shibin Wang, Linan Li, Lei Zhou, Xinhao Tu

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Facial skin is a biomedical material with complex mechanical properties of anisotropy, viscoelasticity, and hyperelasticity. The mechanical properties of facial skin are crucial for a number of applications including facial plastic surgery, animation, dermatology, cosmetic industry, and impact biomechanics. Skin is a complex multi-layered material which can be broadly divided into three main layers, the epidermis, the dermis, and the hypodermis. Collagen fibers account for 75% of the dry weight of dermal tissue, and it is these fibers which are responsible for the mechanical properties of skin. Many research on the anisotropic mechanical properties are mainly concentrated on in vitro, but there is a great difference between in vivo and in vitro for mechanical properties of the skin. In this study, we presented a method to measure the mechanical properties of facial skin in vivo. Digital image correlation (DIC) and indentation tests were used to obtain the experiment data, including the deformation of facial surface and indentation force-displacement curve. Then, the experiment was simulated using a finite element (FE) model. Application of Computed Tomography (CT) and reconstruction techniques obtained the real tissue geometry. A three-dimensional FE model of facial skin, including a bi-layer system, was obtained. As the epidermis is relatively thin, the epidermis and dermis were regarded as one layer and below it was hypodermis in this study. The upper layer was modeled as a Gasser-Ogden-Holzapfel (GOH) model to describe hyperelastic and anisotropic behaviors of the dermis. The under layer was modeled as a linear elastic model. In conclusion, the material properties of two-layer were determined by minimizing the error between the FE data and experimental data.

Keywords: facial skin, indentation test, finite element, digital image correlation, computed tomography

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Authors: K. Jankowski, M. Pawlikowski, A. Makuch, K. Skalski

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Depth-sensing indentation (DSI) or nanoindentation is becoming a more and more popular method of measuring mechanical properties of various materials and tissues at a micro-scale. This technique allows measurements without complicated sample preparation procedures which makes this method very useful. As a result of measurement force and displacement of the intender are obtained. It is also possible to determine three measures of hardness i.e. Martens hardness (HM), nanohardness (HIT), Vickers hardness (HV) and Young modulus EIT. In this work trabecular bone mechanical properties were investigated. The bone samples were harvested from human femoral heads during hip replacement surgery. Patients were of different age, sexes and stages of tissue degeneration caused by osteoarthritis. The specimens were divided into three groups. Each group contained samples harvested from patients of different range of age. All samples were investigated with the same measurement conditions. The maximum load was Pmax=500 mN and the loading rate was 500 mN/min. The tests were held without hold at the peak force. The tests were conducted with indenter Vickers tip and spherical tip of the diameter 0.2 mm. Each trabecular bone sample was tested 7 times in a close area of the same trabecula. The measured loading P as a function of indentation depth allowed to obtain hysteresis loop and HM, HIT, HV, EIT. Results for arbitrarily chosen sample are HM=289.95 ± 42.31 MPa, HIT=430.75 ± 45.37 MPa, HV=40.66 ± 4.28 Vickers, EIT=7.37 ± 1.84 GPa for Vickers tip and HM=115.19 ± 15.03 MPa, HIT=165.80 ± 19.30 MPa, HV=16.90 ± 1.97 Vickers, EIT=5.30 ± 1.31 GPa for spherical tip. Results of nanoindentation tests show that this method is very useful and is perfect for obtaining mechanical properties of trabecular bone. Estimated values of elastic modulus are similar. The differences between hardness are significant but it is a result of using two different types of tips. However, it has to be emphasised that the differences in the values of elastic modulus and hardness result from different testing protocols, anisotropy and asymmetry of the micro-samples and the hydration of bone.

Keywords: human bone, mechanical properties, nano hardness nanoindentation, trabecular bone

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Authors: Sajjad Izadpanah, Seyed Hadi Ghaderi, Morteza Sayah Irani, Mahdi Gerdooei

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In this research work, a sophisticated yield criterion known as BBC2003, capable of describing planar anisotropic behaviors of aluminum alloy sheets, was integrated into the commercial finite element code ABAQUS/Standard via a user subroutine. The complete formulation of the implementation process using a fully implicit integration scheme, i.e., the classic backward Euler method, is presented, and relevant aspects of the yield criterion are introduced. In order to solve nonlinear differential and algebraic equations, the line-search algorithm was adopted in the user-defined material subroutine (UMAT) to expand the convergence domain of the iterative Newton-Raphson method. The developed subroutine was used to simulate a challenging computational problem with complex stress states, i.e., deep drawing of an anisotropic aluminum alloy AA3105. The accuracy and stability of the developed subroutine were confirmed by comparing the numerically predicted earing and thickness variation profiles with the experimental results, which showed an excellent agreement between numerical and experimental earing and thickness profiles. The integration of the BBC2003 yield criterion into ABAQUS/Standard represents a significant contribution to the field of computational mechanics and provides a useful tool for analyzing the mechanical behavior of anisotropic materials subjected to complex loading conditions.

Keywords: BBC2003 yield function, plastic anisotropy, fully implicit integration scheme, line search algorithm, explicit and implicit integration schemes

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Authors: Koustav Pal, Indranil Das

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In recent times, perovskite and double perovskite (DP) systems attracts lot of interest as they provide a rich material platform for studying emergent functionalities like near-room-temperature ferromagnetic (FM) insulators, exchange bias (EB), magnetocaloric effects, colossal magnetoresistance, anisotropy, etc. These interesting phenomena emerge because of complex couplings between spin, charge, orbital, and lattice degrees of freedom in these systems. Various magnetic phenomena such as exchange bias, spin glass, memory effect, colossal magneto-resistance, etc. can be modified and controlled through antisite (B-site) disorder or controlling oxygen concentration of the material. By controlling oxygen concentration in SrFe0.5Co0.5O3 – δ (SFCO) (δ ∼ 0.3), we achieve intrinsic exchange bias effect with a large exchange bias field (∼1.482 Tesla) and giant coercive field (∼1.454 Tesla). Now we modified the B-site by introducing 10% iridium in the system. This modification give rise to the exchange bias field as high as 1.865 tesla and coercive field 1.863 tesla. Our work aims to investigate the effect of oxygen deficiency and B-site effect on exchange bias in oxide materials for potential technological applications. Structural characterization techniques including X-ray diffraction, scanning tunneling microscopy, and transmission electron microscopy were utilized to determine crystal structure and particle size. X-ray photoelectron spectroscopy was used to identify valence states of the ions. Magnetic analysis revealed that oxygen deficiency resulted in a large exchange bias due to a significant number of ionic mixtures. Iridium doping was found to break interaction paths, resulting in various antiferromagnetic and ferromagnetic surfaces that enhance exchange bias.

Keywords: coercive field, disorder, exchange bias, spin glass

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Authors: Yebeen Ji, Jimin Yun, Kwonhoo Kim

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Magnesium alloys were limited for industrial applications due to having a limited slip system and high plastic anisotropy. It has been known that specific textures were formed during processing (rolling, etc.), and These textures cause poor formability. To solve these problems, many researchers have studied controlling texture by adding rare-earth elements. However, the high cost limits their use; therefore, alternatives are needed to replace them. Although Pb addition doesn’t directly improve magnesium properties, it has been known to suppress the diffusion of other alloying elements and reduce grain boundary energy. These characteristics are similar to the additions of rare-earth elements, and a similar texture behavior is expected as well. However, there is insufficient research on this. Therefore, this study investigates the behavior of texture and microstructure development after adding Pb to magnesium. This study compared and analyzed AZ61 alloy and Mg-15wt%Pb alloy to determine the effect of adding solute elements. The alloy was hot rolled and annealed to form a single phase and initial texture. Afterward, the specimen was set to contraction and elongate parallel to the rolling surface and the rolling direction and then subjected to high-temperature plane strain compression under the conditions of 723K and 0.05/s. Microstructural analysis and texture measurements were performed by SEM-EBSD. The peak stress in the true strain-stress curve after compression was higher in AZ61, but the shape of the flow curve was similar for both alloys. For both alloys, continuous dynamic recrystallization was confirmed to occur during the compression process. The basal texture developed parallel to the compressed surface, and the pole density was lower in the Mg-15wt%Pb alloy. It is confirmed that this change in behavior is because the orientation distribution of recrystallized grains has a more random orientation compared to the parent grains when Pb is added.

Keywords: Mg, texture, Pb, DRX

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Authors: Dheyaa W. Abbood, Rafa H. AL-Suhaili, May S. Saleh

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A model using the artificial neural networks and genetic algorithm technique is developed for obtaining optimum dimensions of the foundation length and protections of small hydraulic structures. The procedure involves optimizing an objective function comprising a weighted summation of the state variables. The decision variables considered in the optimization are the upstream and downstream cutoffs length sand their angles of inclination, the foundation length, and the length of the downstream soil protection. These were obtained for a given maximum difference in head, depth of impervious layer and degree of anisotropy.The optimization carried out subjected to constraints that ensure a safe structure against the uplift pressure force and sufficient protection length at the downstream side of the structure to overcome an excessive exit gradient. The Geo-studios oft ware, was used to analyze 1200 different cases. For each case the length of protection and volume of structure required to satisfy the safety factors mentioned previously were estimated. An ANN model was developed and verified using these cases input-output sets as its data base. A MatLAB code was written to perform a genetic algorithm optimization modeling coupled with this ANN model using a formulated optimization model. A sensitivity analysis was done for selecting the cross-over probability, the mutation probability and level ,the number of population, the position of the crossover and the weights distribution for all the terms of the objective function. Results indicate that the most factor that affects the optimum solution is the number of population required. The minimum value that gives stable global optimum solution of this parameters is (30000) while other variables have little effect on the optimum solution.

Keywords: inclined cutoff, optimization, genetic algorithm, artificial neural networks, geo-studio, uplift pressure, exit gradient, factor of safety

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Authors: Mikhail O. Eremin

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Present work is devoted to experimental study and numerical modelling of failure of rocks typical for Kuzbass coal basin (Russia). The main goal was to define strength and deformation characteristics of rocks on the base of uniaxial compression and three-point bending loadings and then to build a mathematical model of failure process for both types of loading. Depending on particular physical-mechanical characteristics typical rocks of Kuzbass coal basin (sandstones, siltstones, mudstones, etc. of different series – Kolchuginsk, Tarbagansk, Balohonsk) manifest brittle and quasi-brittle character of failure. The strength characteristics for both tension and compression are found. Other characteristics are also found from the experiment or taken from literature reviews. On the base of obtained characteristics and structure (obtained from microscopy) the mathematical and structural models are built and numerical modelling of failure under different types of loading is carried out. Effective characteristics obtained from modelling and character of failure correspond to experiment and thus, the mathematical model was verified. An Instron 1185 machine was used to carry out the experiments. Mathematical model includes fundamental conservation laws of solid mechanics – mass, impulse, energy. Each rock has a sufficiently anisotropic structure, however, each crystallite might be considered as isotropic and then a whole rock model has a quasi-isotropic structure. This idea gives an opportunity to use the Hooke’s law inside of each crystallite and thus explicitly accounting for the anisotropy of rocks and the stress-strain state at loading. Inelastic behavior is described in frameworks of two different models: von Mises yield criterion and modified Drucker-Prager yield criterion. The damage accumulation theory is also implemented in order to describe a failure process. Obtained effective characteristics of rocks are used then for modelling of rock mass evolution when mining is carried out both by an open-pit or underground opening.

Keywords: damage accumulation, Drucker-Prager yield criterion, failure, mathematical modelling, three-point bending, uniaxial compression

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Authors: Omar Khan, Shana Krstevska, Edwin George, Veronica Gorden, Fen Bao, Christina Caon, NP-C, Carla Santiago, Imad Zak, Navid Seraji-Bozorgzad

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Objective: To quantify cellular injury in the substantia nigra (SN) in patients with Parkinson's disease (PD) and to examine the effect of rasagiline of tissue injury in the SN in patients with PD. Background: N-acetylaspartate (NAA) quantified with MRS is a reliable marker of neuronal metabolic function. Fractional anisotropy (FA) and mean diffusivity (MD) obtained with DTI, characterize tissue alignment and integrity. Rasagline, has been shown to exert anti-apototic effect. We applied these advanced MRI techniques to examine: (i) the effect of rasagiline on cellular injury and metabolism in patients with early PD, and (ii) longitudinal changes seen over time in PD. Methods: We conducted a prospective longitudinal study in patients with mild PD, naive to dopaminergic treatment. The imaging protocol included multi-voxel proton-MRS and DTI of the SN, acquired on a 3T scanner. Scans were performed at baseline and month 3, during which the patient was on no treatment. At that point, rasagiline 1 mg orally daily was initiated and MRI scans are were obtained at 6 and 12 months after starting rasagiline. The primary objective was to compare changes during the 3-month period of “no treatment” to the changes observed “on treatment” with rasagiline at month 12. Age-matched healthy controls were also imaged. Image analysis was performed blinded to treatment allocation and period. Results: 25 patients were enrolled in this study. Compared to the period of “no treatment”, there was significant increase in the NAA “on treatment” period (-3.04 % vs +10.95 %, p= 0.0006). Compared to the period of “no treatment”, there was significant increase in following 12 month in the FA “on treatment” (-4.8% vs +15.3%, p<0.0001). The MD increased during “no treatment” and decreased in “on treatment” (+2.8% vs -7.5%, p=0.0056). Further analysis and clinical correlation are ongoing. Conclusions: Advanced MRI techniques quantifying cellular injury in the SN in PD is a feasible approach to investigate dopaminergic neuronal injury and could be developed as an outcome in exploratory studies. Rasagiline appears to have a stabilizing effect on dopaminergic cell loss and metabolism in the SN in PD, that warrants further investigation in long-term studies.

Keywords: substantia nigra, Parkinson's disease, MRI, neuronal loss, biomarker

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Authors: Alvin Chun Man Kwok, Wai Sun Chan, Wei Yuan, Joseph Tin Yum Wong

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Cellulose, the most abundant biopolymer, is the major constituent of plant and dinoflagellate cell walls. Thecate dinoflagellates, in particular, are renowned for their remarkable capacity to synthesize intricate cellulosic thecal plates (CTPs). Unlike the extracellular two-dimensional structure of plant cell walls, these CTPs are three-dimensional and reside within the cellular structure itself. The deposition of CTPs occurs with remarkable precision, and their arrangement serves as crucial taxonomic markers. It is noteworthy that these plates possess the hardness of wood, despite the absence of lignin. Partial and prolonged hydrolysis of CTPs results in the formation of uniform long bundles and lowdimensional, modular crystalline whiskers. This observation aligns with the consistent nanomechanical properties, suggesting a CTPboard structure. The unique composition and structural characteristics of CTPs distinguish them from other cellulose-based materials in the natural world. Spectroscopic studies using Raman and FTIR methods indicate a clear low crystallinity index, with the OH shift becoming more distinct following SDS treatment. Birefringence imaging confirms the highly organized structure of CTPs, demonstrating varying degrees of anisotropy in different regions, including both seaward and cytosolic passages. The knockdown of a cellulose synthase enzyme in dinoflagellates resulted in severe malformation of CTPs and hindered the life-cycle transition. Unlike certain other microalgal groups, these unique circum-spherical depositions of CTPs were not pre-fabricated and transported "to site," but synthesized within alveolar sacs at the specific site. Our research is particularly focused on unraveling the mechanisms underlying the biodeposition of CTPs and exploring their potential biotechnological applications. Understanding the processes involved in CTP formation can pave the way for harnessing their unique properties for various practical applications. Dinoflagellates play a crucial role as major agents of algal blooms and are also known for producing anti-greenhouse sulfur compounds such as DMS/DMSP, highlighting the significance of CTPs as a carbon-neutral source of cellulose. Grant acknowledgement: Research in the laboratory are supported by GRF16104523 from Research Grant Council to JTYW.

Keywords: cellulosic thecal plates, dinoflagellates, cellulose, cell wall

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Authors: Zenah Gheblawi, Susan Armijo-Olivo, Elisa B. Pelai, Vaishali Sharma, Musa Tashfeen, Angela Fung, Francisca Claveria

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Due to physiological differences between men and women, pain is experienced differently between the two sexes. Chronic pain disorders, notably temporomandibular disorders (TMDs), disproportionately affect women in diagnosis, and pain severity in opposition of their male counterparts. TMDs are a type of musculoskeletal disorder that target the masticatory muscles, temporalis muscle, and temporomandibular joints, causing considerable orofacial pain which can usually be referred to the neck and back. Therapeutic methods are scarce, and are not TMD-centered, with the latest research suggesting that subjects with chronic musculoskeletal pain disorders have abnormal alterations in the grey matter of their brains which can be remedied with exercise, and thus, decreasing the pain experienced. The aim of the study is to investigate the effects of exercise therapy in TMD female patients experiencing chronic jaw pain and to assess the consequential effects on brain activity. In a randomized controlled trial, the effectiveness of an exercise program to improve brain alterations and clinical outcomes in women with TMD pain will be tested. Women with chronic TMD pain will be randomized to either an intervention arm or a placebo control group. Women in the intervention arm will receive 8 weeks of progressive exercise of motor control training using visual feedback (MCTF) of the cervical muscles, twice per week. Women in the placebo arm will receive innocuous transcutaneous electrical nerve stimulation during 8 weeks as well. The primary outcomes will be changes in 1) pain, measured with the Visual Analogue Scale, 2) brain structure and networks, measured by fractional anisotropy (brain structure) and the blood-oxygen level dependent signal (brain networks). Outcomes will be measured at baseline, after 8 weeks of treatment, and 4 months after treatment ends and will determine effectiveness of MCTF in managing TMD, through improved clinical outcomes. Results will directly inform and guide clinicians in prescribing more effective interventions for women with TMD. This study is underway, and no results are available at this point. The results of this study will have substantial implications on the advancement in understanding the scope of plasticity the brain has in regards with pain, and how it can be used to improve the treatment and pain of women with TMD, and more generally, other musculoskeletal disorders.

Keywords: exercise therapy, musculoskeletal disorders, physical therapy, rehabilitation, tempomandibular disorders

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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

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Authors: Weikang Gong, Chunhua Li

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Dynamics plays an essential role in function exertion of proteins. Elastic network model (ENM), a harmonic potential-based and cost-effective computational method, is a valuable and efficient tool for characterizing the intrinsic dynamical properties encoded in biomacromolecule structures and has been widely used to detect the large-amplitude collective motions of proteins. Gaussian network model (GNM) and anisotropic network model (ANM) are the two often-used ENM models. In recent years, many ENM variants have been proposed. Here, we propose a small but effective modification (denoted as modified mENM) to the multiscale ENM (mENM) where fitting weights of Kirchhoff/Hessian matrixes with the least square method (LSM) is modified since it neglects the details of pairwise interactions. Then we perform its comparisons with the original mENM, traditional ENM, and parameter-free ENM (pfENM) on reproducing dynamical properties for the six representative proteins whose molecular dynamics (MD) trajectories are available in http://mmb.pcb.ub.es/MoDEL/. In the results, for B-factor prediction, mENM achieves the best performance among the four ENM models. Additionally, it is noted that with the weights of the multiscale Kirchhoff/Hessian matrixes modified, interestingly, the modified mGNM/mANM still has a much better performance than the corresponding traditional ENM and pfENM models. As to dynamical cross-correlation map (DCCM) calculation, taking the data obtained from MD trajectories as the standard, mENM performs the worst while the results produced by the modified mENM and pfENM models are close to those from MD trajectories with the latter a little better than the former. Generally, ANMs perform better than the corresponding GNMs except for the mENM. Thus, pfANM and the modified mANM, especially the former, have an excellent performance in dynamical cross-correlation calculation. Compared with GNMs (except for mGNM), the corresponding ANMs can capture quite a number of positive correlations for the residue pairs nearly largest distances apart, which is maybe due to the anisotropy consideration in ANMs. Furtherly, encouragingly the modified mANM displays the best performance in capturing the functional motional modes, followed by pfANM and traditional ANM models, while mANM fails in all the cases. This suggests that the consideration of long-range interactions is critical for ANM models to produce protein functional motions. Based on the analyses, the modified mENM is a promising method in capturing multiple dynamical characteristics encoded in protein structures. This work is helpful for strengthening the understanding of the elastic network model and provides a valuable guide for researchers to utilize the model to explore protein dynamics.

Keywords: elastic network model, ENM, multiscale ENM, molecular dynamics, parameter-free ENM, protein structure

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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: Jéssica Bernegossi, Lívia Nordi Dovigo, Marlus Chorilli

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Mucoadhesive liquid crystalline systems are emerging how delivery systems for oral cavity. These systems are interesting since they facilitate the targeting of medicines and change the release enabling a reduction in the number of applications made by the patient. The buccal mucosa is permeable besides present a great blood supply and absence of first pass metabolism, it is a good route of administration. It was developed two systems liquid crystals utilizing as surfactant the ethyl alcohol ethoxylated and propoxylated (30%) as oil phase the oleic acid (60%), and the aqueous phase (10%) dispersion of polymer polyethylenimine (0.5%) or dispersion of polymer poloxamer 407 (16%), with the intention of applying the buccal mucosa. Initially, was performed for characterization of systems the conference by polarized light microscopy and rheological analysis. For the preparation of the systems the components described was added above in glass vials and shaken. Then, 30 and 100% artificial saliva were added to each prepared formulation so as to simulate the environment of the oral cavity. For the verification of the system structure, aliquots of the formulations were observed in glass slide and covered with a coverslip, examined in polarized light microscope (PLM) Axioskop - Zeizz® in 40x magnifier. The formulations were also evaluated for their rheological profile Rheometer TA Instruments®, which were obtained rheograms the selected systems employing fluency mode (flow) in temperature of 37ºC (98.6ºF). In PLM, it was observed that in formulations containing polyethylenimine and poloxamer 407 without the addition of artificial saliva was observed dark-field being indicative of microemulsion, this was also observed with the formulation that was increased with 30% of the artificial saliva. In the formulation that was increased with 100% simulated saliva was shown to be a system structure since it presented anisotropy with the presence of striae being indicative of hexagonal liquid crystalline mesophase system. Upon observation of rheograms, both systems without the addition of artificial saliva showed a Newtonian profile, after addition of 30% artificial saliva have been given a non-Newtonian behavior of the pseudoplastic-thixotropic type and after adding 100% of the saliva artificial proved plastic-thixotropic. Furthermore, it is clearly seen that the formulations containing poloxamer 407 have significantly larger (15-800 Pa) shear stress compared to those containing polyethyleneimine (5-50 Pa), indicating a greater plasticity of these. Thus, it is possible to observe that the addition of saliva was of interest to the system structure, starting from a microemulsion for a liquid crystal system, thereby also changing thereby its rheological behavior. The systems have promising characteristics as controlled release systems to the oral cavity, as it features good fluidity during its possible application and greater structuring of the system when it comes into contact with environmental saliva.

Keywords: liquid crystal system, poloxamer 407, polyethylenimine, rheology

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Authors: Sif J. Friis, Mette Poulsen, Torben Strom Hansen, Peter Herskind, Jens V. Nygaard

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Gastric biomechanics governs a large range of scientific and engineering fields, from gastric health issues to interaction mechanisms between external devices and the tissue. Determination of mechanical properties of the stomach is, thus, crucial, both for understanding gastric pathologies as well as for the development of medical concepts and device designs. Although the field of gastric biomechanics is emerging, advances within medical devices interacting with the gastric tissue could greatly benefit from an increased understanding of tissue anisotropy and heterogeneity. Thus, in this study, uniaxial tensile tests of gastric tissue were executed in order to study biomechanical properties within the same individual as well as across individuals. With biomechanical tests in the strain domain, tissue from the antrum region of six porcine stomachs was tested using eight samples from each stomach (n = 48). The samples were cut so that they followed dominant fiber orientations. Accordingly, from each stomach, four samples were longitudinally oriented, and four samples were circumferentially oriented. A step-wise stress relaxation test with five incremental steps up to 25 % strain with 200 s rest periods for each step was performed, followed by a 25 % strain ramp test with three different strain rates. Theoretical analysis of the data provided stress-strain/time curves as well as 20 material parameters (e.g., stiffness coefficients, dissipative energy densities, and relaxation time coefficients) used for statistical comparisons between samples from the same stomach as well as in between stomachs. Results showed that, for the 20 material parameters, heterogeneity across individuals, when extracting samples from the same area, was in the same order of variation as the samples within the same stomach. For samples from the same stomach, the mean deviation percentage for all 20 parameters was 21 % and 18 % for longitudinal and circumferential orientations, compared to 25 % and 19 %, respectively, for samples across individuals. This observation was also supported by a nonparametric one-way ANOVA analysis, where results showed that the 20 material parameters from each of the six stomachs came from the same distribution with a level of statistical significance of P > 0.05. Direction-dependency was also examined, and it was found that the maximum stress for longitudinal samples was significantly higher than for circumferential samples. However, there were no significant differences in the 20 material parameters, with the exception of the equilibrium stiffness coefficient (P = 0.0039) and two other stiffness coefficients found from the relaxation tests (P = 0.0065, 0.0374). Nor did the stomach tissue show any significant differences between the three strain-rates used in the ramp test. Heterogeneity within the same region has not been examined earlier, yet, the importance of the sampling area has been demonstrated in this study. All material parameters found are essential to understand the passive mechanics of the stomach and may be used for mathematical and computational modeling. Additionally, an extension of the protocol used may be relevant for compiling a comparative study between the human stomach and the pig stomach.

Keywords: antrum region, gastric biomechanics, loading-unloading, stress relaxation, uniaxial tensile testing

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Authors: Efstratios Karavasilis, Foteini Christidi, Georgios Velonakis, Agapi Plousi, Kalliopi Platoni, Nikolaos Kelekis, Ioannis Evdokimidis, Efstathios Efstathopoulos

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Introduction: Advanced structural and functional neuroimaging techniques contribute to the study of anatomical and functional brain connectivity and its role in the pathophysiology and symptoms’ heterogeneity in several neurodegenerative disorders, including multiple sclerosis (MS). Aim: In the present study, we applied multiparametric neuroimaging techniques to investigate the structural and functional cortico-cerebellar changes in MS patients. Material: We included 51 MS patients (28 with clinically isolated syndrome [CIS], 31 with relapsing-remitting MS [RRMS]) and 51 age- and gender-matched healthy controls (HC) who underwent MRI in a 3.0T MRI scanner. Methodology: The acquisition protocol included high-resolution 3D T1 weighted, diffusion-weighted imaging and echo planar imaging sequences for the analysis of volumetric, tractography and functional resting state data, respectively. We performed between-group comparisons (CIS, RRMS, HC) using CAT12 and CONN16 MATLAB toolboxes for the analysis of volumetric (cerebellar gray matter density) and functional (cortico-cerebellar resting-state functional connectivity) data, respectively. Brainance suite was used for the analysis of tractography data (cortico-cerebellar white matter integrity; fractional anisotropy [FA]; axial and radial diffusivity [AD; RD]) to reconstruct the cerebellum tracts. Results: Patients with CIS did not show significant gray matter (GM) density differences compared with HC. However, they showed decreased FA and increased diffusivity measures in cortico-cerebellar tracts, and increased cortico-cerebellar functional connectivity. Patients with RRMS showed decreased GM density in cerebellar regions, decreased FA and increased diffusivity measures in cortico-cerebellar WM tracts, as well as a pattern of increased and mostly decreased functional cortico-cerebellar connectivity compared to HC. The comparison between CIS and RRMS patients revealed significant GM density difference, reduced FA and increased diffusivity measures in WM cortico-cerebellar tracts and increased/decreased functional connectivity. The identification of decreased WM integrity and increased functional cortico-cerebellar connectivity without GM changes in CIS and the pattern of decreased GM density decreased WM integrity and mostly decreased functional connectivity in RRMS patients emphasizes the role of compensatory mechanisms in early disease stages and the disintegration of structural and functional networks with disease progression. Conclusions: In conclusion, our study highlights the added value of multimodal neuroimaging techniques for the in vivo investigation of cortico-cerebellar brain changes in neurodegenerative disorders. An extension and future opportunity to leverage multimodal neuroimaging data inevitably remain the integration of such data in the recently-applied mathematical approaches of machine learning algorithms to more accurately classify and predict patients’ disease course.

Keywords: advanced neuroimaging techniques, cerebellum, MRI, multiple sclerosis

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Authors: Zubair Ahmed, Andrea Barbieri

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The need to reduce energy consumption has prompted a considerable research effort for developing alternative energy-efficient lighting systems to replace conventional light sources (i.e., incandescent and fluorescent lamps). Organic light emitting device (OLED) technology offers the distinctive possibility to fabricate large area flat devices by vacuum or solution processing. Lanthanide β-diketonates complexes, due to unique photophysical properties of Ln(III) ions, have been explored as emitting layers in OLED displays and in solid-state lighting (SSL) in order to achieve high efficiency and color purity. For such applications, the excellent photoluminescence quantum yield (PLQY) and stability are the two key points that can be achieved simply by selecting the proper organic ligands around the Ln ion in a coordination sphere. Regarding the strategies to enhance the PLQY, the most common is the suppression of the radiationless deactivation pathways due to the presence of high-frequency oscillators (e.g., OH, –CH groups) around the Ln centre. Recently, a different approach to maximize the PLQY of Ln(β-DKs) has been proposed (named 'Escalate Coordination Anisotropy', ECA). It is based on the assumption that coordinating the Ln ion with different ligands will break the centrosymmetry of the molecule leading to less forbidden transitions (loosening the constraints of the Laporte rule). The OLEDs based on such complexes are available, but with low efficiency and stability. In order to get efficient devices, there is a need to develop some new Ln complexes with enhanced PLQYs and stabilities. For this purpose, the Ln complexes, both visible and (NIR) emitting, of variant coordination structures based on the various fluorinated/non-fluorinated β-diketones and O/N-donor neutral ligands were synthesized using a one step in situ method. In this method, the β-diketones, base, LnCl₃.nH₂O and neutral ligands were mixed in a 3:3:1:1 M ratio in ethanol that gave air and moisture stable complexes. Further, they were characterized by means of elemental analysis, NMR spectroscopy and single crystal X-ray diffraction. Thereafter, their photophysical properties were studied to select the best complexes for the fabrication of stable and efficient OLEDs. Finally, the OLEDs were fabricated and investigated using these complexes as emitting layers along with other organic layers like NPB,N,N′-Di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (hole-transporting layer), BCP, 2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline (hole-blocker) and Alq3 (electron-transporting layer). The layers were sequentially deposited under high vacuum environment by thermal evaporation onto ITO glass substrates. Moreover, co-deposition techniques were used to improve charge transport in the devices and to avoid quenching phenomena. The devices show strong electroluminescence at 612, 998, 1064 and 1534 nm corresponding to ⁵D₀ →⁷F₂(Eu), ²F₅/₂ → ²F₇/₂ (Yb), ⁴F₃/₂→ ⁴I₉/₂ (Nd) and ⁴I1₃/₂→ ⁴I1₅/₂ (Er). All the devices fabricated show good efficiency as well as stability.

Keywords: electroluminescence, lanthanides, paramagnetic NMR, photoluminescence

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Authors: Mayoorika Shukla, Pramila Jakhar, Tejendra Dixit, I. A. Palani, Vipul Singh

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Biosensors are analytical devices with wide range of applications in biological, chemical, environmental and clinical analysis. It comprises of bio-recognition layer which has biomolecules (enzymes, antibodies, DNA, etc.) immobilized over it for detection of analyte and transducer which converts the biological signal into the electrical signal. The performance of biosensor primarily the depends on the bio-recognition layer and therefore it has to be chosen wisely. In this regard, nanostructures of metal oxides such as ZnO, SnO2, V2O5, and TiO2, etc. have been explored extensively as bio-recognition layer. Recently, ZnO has the attracted attention of researchers due to its unique properties like high iso-electric point, biocompatibility, stability, high electron mobility and high electron binding energy, etc. Although there have been many reports on usage of ZnO as bio-recognition layer but to the authors’ knowledge, none has ever observed correlation between optical properties like defect suppression and biosensing capability of the sensor. Here, ZnO nanorods (ZNR) have been synthesized by a low cost, simple and low-temperature hydrothermal growth process, over Platinum (Pt) coated glass substrate. The ZNR have been synthesized in two steps viz. initially a seed layer was coated over substrate (Pt coated glass) followed by immersion of it into nutrient solution of Zinc nitrate and Hexamethylenetetramine (HMTA) with in situ addition of KMnO4. The addition of KMnO4 was observed to have a profound effect over the growth rate anisotropy of ZnO nanostructures. Clustered and powdery growth of ZnO was observed without addition of KMnO4, although by addition of it during the growth, uniform and crystalline ZNR were found to be grown over the substrate. Moreover, the same has resulted in suppression of defects as observed by Normalized Photoluminescence (PL) spectra since KMnO4 is a strong oxidizing agent which provides an oxygen rich growth environment. Further, to explore the correlation between defect suppression and biosensing capability of the ZNR Glucose oxidase (Gox) was immobilized over it, using physical adsorption technique followed by drop casting of nafion. Here the main objective of the work was to analyze effect of defect suppression over biosensing capability, and therefore Gox has been chosen as model enzyme, and electrochemical amperometric glucose detection was performed. The incorporation of KMnO4 during growth has resulted in variation of optical and charge transfer properties of ZNR which in turn were observed to have deep impact on biosensor figure of merits. The sensitivity of biosensor was found to increase by 12-18 times, due to variations introduced by addition of KMnO4 during growth. The amperometric detection of glucose in continuously stirred buffer solution was performed. Interestingly, defect suppression has been observed to contribute towards the improvement of biosensor performance. The detailed mechanism of growth of ZNR along with the overall influence of defect suppression on the sensing capabilities of the resulting enzymatic electrochemical biosensor and different figure of merits of the biosensor (Glass/Pt/ZNR/Gox/Nafion) will be discussed during the conference.

Keywords: biosensors, defects, KMnO4, ZnO nanorods

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Authors: Andres Nieto-Leal, Victor N. Kaliakin, Tania P. Molina

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The nature of most engineering materials is quite complex. It is, therefore, difficult to devise a general mathematical model that will cover all possible ranges and types of excitation and behavior of a given material. As a result, the development of mathematical models is based upon simplifying assumptions regarding material behavior. Such simplifications result in some material idealization; for example, one of the simplest material idealization is to assume that the material behavior obeys the elasticity. However, soils are nonhomogeneous, anisotropic, path-dependent materials that exhibit nonlinear stress-strain relationships, changes in volume under shear, dilatancy, as well as time-, rate- and temperature-dependent behavior. Over the years, many constitutive models, possessing different levels of sophistication, have been developed to simulate the behavior geomaterials, particularly cohesive soils. Early in the development of constitutive models, it became evident that elastic or standard elastoplastic formulations, employing purely isotropic hardening and predicated in the existence of a yield surface surrounding a purely elastic domain, were incapable of realistically simulating the behavior of geomaterials. Accordingly, more sophisticated constitutive models have been developed; for example, the bounding surface elastoplasticity. The essence of the bounding surface concept is the hypothesis that plastic deformations can occur for stress states either within or on the bounding surface. Thus, unlike classical yield surface elastoplasticity, the plastic states are not restricted only to those lying on a surface. Elastoplastic bounding surface models have been improved; however, there is still need to improve their capabilities in simulating the response of anisotropically consolidated cohesive soils, especially the response in extension tests. Thus, in this work an improved constitutive model that can more accurately predict diverse stress-strain phenomena exhibited by cohesive soils was developed. Particularly, an improved rotational hardening rule that better simulate the response of cohesive soils in extension. The generalized definition of the bounding surface model provides a convenient and elegant framework for unifying various previous versions of the model for anisotropically consolidated cohesive soils. The Generalized Bounding Surface Model for cohesive soils is a fully three-dimensional, time-dependent model that accounts for both inherent and stress induced anisotropy employing a non-associative flow rule. The model numerical implementation in a computer code followed an adaptive multistep integration scheme in conjunction with local iteration and radial return. The one-step trapezoidal rule was used to get the stiffness matrix that defines the relationship between the stress increment and the strain increment. After testing the model in simulating the response of cohesive soils through extensive comparisons of model simulations to experimental data, it has been shown to give quite good simulations. The new model successfully simulates the response of different cohesive soils; for example, Cardiff Kaolin, Spestone Kaolin, and Lower Cromer Till. The simulated undrained stress paths, stress-strain response, and excess pore pressures are in very good agreement with the experimental values, especially in extension.

Keywords: bounding surface elastoplasticity, cohesive soils, constitutive model, modeling of geomaterials

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Authors: Fatna Benmessaoud, Mohammed Cheikh, Vencent Velay, Vanessa Vedal, Farhad Rezai-Aria, Christine Boher

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The global mechanical behavior of materials is strongly linked to their microstructure, especially their crystallographic texture and their grains morphology. These material aspects determine the mechanical fields character (heterogeneous or homogeneous), thus, they give to the global behavior a degree of anisotropy according the initial microstructure. For these reasons, the prediction of global behavior of materials in relationship with the microstructure must be performed with a multi-scale approach. Therefore, multi-scale modeling in the context of crystal plasticity is widely used. In this present contribution, a phenomenological elasto-viscoplastic model developed in the crystal plasticity context and finite element method are used to investigate the effects of crystallographic texture and grains sizes on global behavior of a polycrystalline equiaxed Ti-6Al-4V alloy. The constitutive equations of this model are written on local scale for each slip system within each grain while the strain and stress mechanical fields are investigated at the global scale via finite element scale transition. The beta phase of Ti-6Al-4V alloy modeled is negligible; its percent is less than 10%. Three families of slip systems of alpha phase are considered: basal and prismatic families with a burgers vector and pyramidal family with a burgers vector. The twinning mechanism of plastic strain is not observed in Ti-6Al-4V, therefore, it is not considered in the present modeling. Nine representative elementary volumes (REV) are generated with Voronoi tessellations. For each individual equiaxed grain, the own crystallographic orientation vis-à-vis the loading is taken into account. The meshing strategy is optimized in a way to eliminate the meshing effects and at the same time to allow calculating the individual grain size. The stress and strain fields are determined in each Gauss point of the mesh element. A post-treatment is used to calculate the local behavior (in each grain) and then by appropriate homogenization, the macroscopic behavior is calculated. The developed model is validated by comparing the numerical simulation results with an experimental data reported in the literature. It is observed that the present model is able to predict the global mechanical behavior of Ti-6Al-4V alloy and investigate the microstructural parameters' effects. According to the simulations performed on the generated volumes (REV), the macroscopic mechanical behavior of Ti-6Al-4V is strongly linked to the active slip systems family (prismatic, basal or pyramidal). The crystallographic texture determines which family of slip systems can be activated; therefore it gives to the plastic strain a heterogeneous character thus an anisotropic macroscopic mechanical behavior. The average grains size influences also the Ti-6Al-4V mechanical proprieties, especially the yield stress; by decreasing of the average grains size, the yield strength increases according to Hall-Petch relationship. The grains sizes' distribution gives to the strain fields considerable heterogeneity. By increasing grain sizes, the scattering in the localization of plastic strain is observed, thus, in certain areas the stress concentrations are stronger than other regions.

Keywords: microstructural parameters, multi-scale modeling, crystal plasticity, Ti-6Al-4V alloy

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Authors: Rubens P. Costa, Marcelo A. Leigui de Oliveira

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The comprehension of features on the energy spectra, the chemical compositions, and the origins of Ultra-High Energy Cosmic Rays (UHECRs) - mainly atomic nuclei with energies above ~1.0 EeV (exa-electron volts) - are intrinsically linked to the problem of determining the magnitude of their deflections in cosmic magnetic fields on cosmological scales. In addition, as they propagate from the source to the observer, modifications are expected in their original energy spectra, anisotropy, and the chemical compositions due to interactions with low energy photons and matter. This means that any consistent interpretation of the nature and origin of UHECRs has to include the detailed knowledge of their propagation in a three-dimensional environment, taking into account the magnetic deflections and energy losses. The parameter space range for the magnetic fields in the universe is very large because the field strength and especially their orientation have big uncertainties. Particularly, the strength and morphology of the Extragalactic Magnetic Fields (EGMFs) remain largely unknown, because of the intrinsic difficulty of observing them. Monte Carlo simulations of charged particles traveling through a simulated magnetized universe is the straightforward way to study the influence of extragalactic magnetic fields on UHECRs propagation. However, this brings two major difficulties: an accurate numerical modeling of charged particles diffusion in magnetic fields, and an accurate numerical modeling of the magnetized Universe. Since magnetic fields do not cause energy losses, it is important to impose that the particle tracking method conserve the particle’s total energy and that the energy changes are results of the interactions with background photons only. Hence, special attention should be paid to computational effects. Additionally, because of the number of particles necessary to obtain a relevant statistical sample, the particle tracking method must be computationally efficient. In this work, we present an analysis of the propagation of ultra-high energy charged particles in the intergalactic medium. The EGMFs are considered to be coherent within cells of 1 Mpc (mega parsec) diameter, wherein they have uniform intensities of 1 nG (nano Gauss). Moreover, each cell has its field orientation randomly chosen, and a border region is defined such that at distances beyond 95% of the cell radius from the cell center smooth transitions have been applied in order to avoid discontinuities. The smooth transitions are simulated by weighting the magnetic field orientation by the particle's distance to the two nearby cells. The energy losses have been treated in the continuous approximation parameterizing the mean energy loss per unit path length by the energy loss length. We have shown, for a particle with the typical energy of interest the integration method performance in the relative error of Larmor radius, without energy losses and the relative error of energy. Additionally, we plotted the distance amplification from rectilinear propagation as a function of the traveled distance, particle's magnetic rigidity, without energy losses, and particle's energy, with energy losses, to study the influence of particle's species on these calculations. The results clearly show when it is necessary to use a full three-dimensional simulation.

Keywords: cosmic rays propagation, extragalactic magnetic fields, magnetic deflections, ultra-high energy

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Authors: Pomozova Kseniia, Gorlachev Gennadiy, Chernyaev Aleksandr, Golanov Andrey

Abstract:

In clinical practice, and especially in stereotactic radiosurgery planning, the significance of diffusion-weighted imaging (DWI) is growing. This makes the existence of software capable of quickly processing and reliably visualizing diffusion data, as well as equipped with tools for their analysis in terms of different tasks. We are developing the «MRDiffusionImaging» software on the standard C++ language. The subject part has been moved to separate class libraries and can be used on various platforms. The user interface is Windows WPF (Windows Presentation Foundation), which is a technology for managing Windows applications with access to all components of the .NET 5 or .NET Framework platform ecosystem. One of the important features is the use of a declarative markup language, XAML (eXtensible Application Markup Language), with which you can conveniently create, initialize and set properties of objects with hierarchical relationships. Graphics are generated using the DirectX environment. The MRDiffusionImaging software package has been implemented for processing diffusion magnetic resonance imaging (dMRI), which allows loading and viewing images sorted by series. An algorithm for "masking" dMRI series based on T2-weighted images was developed using a deformable surface model to exclude tissues that are not related to the area of interest from the analysis. An algorithm of distortion correction using deformable image registration based on autocorrelation of local structure has been developed. Maximum voxel dimension was 1,03 ± 0,12 mm. In an elementary brain's volume, the diffusion tensor is geometrically interpreted using an ellipsoid, which is an isosurface of the probability density of a molecule's diffusion. For the first time, non-parametric intensity distributions, neighborhood correlations, and inhomogeneities are combined in one segmentation of white matter (WM), grey matter (GM), and cerebrospinal fluid (CSF) algorithm. A tool for calculating the coefficient of average diffusion and fractional anisotropy has been created, on the basis of which it is possible to build quantitative maps for solving various clinical problems. Functionality has been created that allows clustering and segmenting images to individualize the clinical volume of radiation treatment and further assess the response (Median Dice Score = 0.963 ± 0,137). White matter tracts of the brain were visualized using two algorithms: deterministic (fiber assignment by continuous tracking) and probabilistic using the Hough transform. The proposed algorithms test candidate curves in the voxel, assigning to each one a score computed from the diffusion data, and then selects the curves with the highest scores as the potential anatomical connections. White matter fibers were visualized using a Hough transform tractography algorithm. In the context of functional radiosurgery, it is possible to reduce the irradiation volume of the internal capsule receiving 12 Gy from 0,402 cc to 0,254 cc. The «MRDiffusionImaging» will improve the efficiency and accuracy of diagnostics and stereotactic radiotherapy of intracranial pathology. We develop software with integrated, intuitive support for processing, analysis, and inclusion in the process of radiotherapy planning and evaluating its results.

Keywords: diffusion-weighted imaging, medical imaging, stereotactic radiosurgery, tractography

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