Search results for: X-ray computed microtomography

Authors: Longkui Zhu, Zhengcao Li

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High temperature gas-cooled reactors (HTGRs) are considered as one of the next-generation advanced nuclear reactors, in which porous nuclear graphite is used as neutron moderators, reflectors, structure materials, and cooled by inert helium. Radioactive tritium and ¹⁴C are generated in terms of reactions of thermal neutrons and ⁶Li, ¹⁴N, ¹⁰B impurely within nuclear graphite and the coolant during HTGRs operation. Currently, hydrogen and nitrogen diffusion behavior together with nuclear graphite microstructure evolution were investigated to minimize the radioactive waste release, using thermogravimetric analysis, X-ray computed tomography, the BET and mercury standard porosimetry methods. It is found that the peak value of graphite weight loss emerged at 573-673 K owing to nitrogen diffusion from graphite pores to outside when the system was subjected to vacuum. Macropore volume became larger while porosity for mesopores was smaller with temperature ranging from ambient temperature to 1073 K, which was primarily induced by coalescence of the subscale pores. It is suggested that the porous nuclear graphite should be first subjected to vacuum at 573-673 K to minimize the nitrogen and the radioactive 14°C before operation in HTGRs. Then, results on hydrogen diffusion show that the diffusible hydrogen and tritium could permeate into the coolant with diffusion coefficients of > 0.5 × 10⁻⁴ cm²·s⁻¹ at 50 bar. As a consequence, the freshly-generated diffusible tritium could release quickly to outside once formed, and an effective approach for minimizing the amount of radioactive tritium is to make the impurity contents extremely low in nuclear graphite and the coolant. Besides, both two- and three-dimensional observations indicate that macro and mesopore volume along with total porosity decreased with temperature at 50 bar on account of synergistic effects of applied compression strain, sharpened pore morphology, and non-uniform temperature distribution.

Keywords: advanced high temperature gas-cooled reactor, hydrogen and nitrogen diffusion, microstructure evolution, nuclear graphite, radioactive waste management

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Authors: Naqoosh Haidry

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Objective & Goal: Enucleation of the maxillomandibular cysts will lead to the creation of post-surgical bone defects which may take more than a year for complete bone healing. The use of bone grafts is common to aid bone regeneration in large defects. The study aimed to evaluate the healing and bone formation capabilities of polymer of injectable platelet fibrin (i-PRF) and hydroxyapatite (HA) as bone graft substitute in maxilla-mandibular postsurgical defects compared to hydroxyapatite alone. The primary objective was to find out the clinical and radiological assessment of healing postoperatively and compare the outcome of both groups. Material and Methods: After surgical enucleation of 19 maxillomandibular cysts/tumors, either HA or HA+ i-PRF graft was adapted to the defect. Clinical outcome variables such as pain (VAS score), edema, and mucosal color were evaluated on postoperative days 01, 03, and 07 while radiological outcome variables such as volume of defect (cc), density of new bone (HU) on computed tomography were evaluated at 2nd and 4th month. The results obtained were tabulated and compared with the inferential analysis. Results: Clinical parameters seem to be better in the HA + i-PRF group, but the result was non-significant. Radiologically, the mean healing ratios were significantly greater in the HA + i-PRF group (63.5 ± 2.34 at 2nd month, 90.3 ± 7.32 at 4th month) compared to the HA group (57.2 ± 5.21at 2nd month, 80.8 ± 5.33 at 4th month). When comparing the mean density of new bone, there was a statistically significant difference with a mean difference of 95.2 HU more in the HA + i-PRF (623 HU ± 42.9) compared to the HA group (528 HU ± 96.5) in 2nd month. Conclusion: The polymer of i-PRF and HA prepared as the sticky bone yields faster and better bone healing in post-enucleation maxillomandibular bony defects as compared to hydroxyapatite alone based on radiological findings till four months.

Keywords: bone defect, density of new bone, hydroxyapatite, injectable platelet rich fibrin, maxillomandibular cysts, surgical defect

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Authors: Konstantinos G. Kostinakis, Manthos K. Papadopoulos, Asimina M. Athanatopoulou

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An important area of research in seismic risk analysis is the evaluation of expected seismic damage of structures under a specific earthquake ground motion. Several conventional intensity measures of ground motion have been used to estimate their damage potential to structures. Yet, none of them was proved to be able to predict adequately the seismic damage of any structural system. Therefore, alternative advanced intensity measures which take into account not only ground motion characteristics but also structural information have been proposed. The adequacy of a number of advanced earthquake intensity measures in prediction of structural damage of 3D R/C buildings under seismic excitation which attacks the building with arbitrary incident angle is investigated in the present paper. To achieve this purpose, a symmetric in plan and an asymmetric 5-story R/C building are studied. The two buildings are subjected to 20 bidirectional earthquake ground motions. The two horizontal accelerograms of each ground motion are applied along horizontal orthogonal axes forming 72 different angles with the structural axes. The response is computed by non-linear time history analysis. The structural damage is expressed in terms of the maximum interstory drift as well as the overall structural damage index. The values of the aforementioned seismic damage measures determined for incident angle 0° as well as their maximum values over all seismic incident angles are correlated with 9 structure-specific ground motion intensity measures. The research identified certain intensity measures which exhibited strong correlation with the seismic damage of the two buildings. However, their adequacy for estimation of the structural damage depends on the response parameter adopted. Furthermore, it was confirmed that the widely used spectral acceleration at the fundamental period of the structure is a good indicator of the expected earthquake damage level.

Keywords: damage indices, non-linear response, seismic excitation angle, structure-specific intensity measures

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Authors: Dhanya Nair, Nicholas Mirchandani

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Musical haptic systems can enhance a listener’s musical experience while providing an alternative platform for the hearing impaired to experience music. Current music tactile technologies focus on representing tactile metronomes to synchronize performers or encoding musical notes into distinguishable (albeit distracting) tactile patterns. There is growing interest in the development of musical haptic systems to augment the auditory experience, although the haptic-music relationship is still not well understood. This paper represents a tactile music interface that provides vibrations to multiple fingertips in synchronicity with auditory music. Like an audio equalizer, different frequency bands are filtered out, and the power in each frequency band is computed and converted to a corresponding vibrational strength. These vibrations are felt on different fingertips, each corresponding to a different frequency band. Songs with music from different spectrums, as classified by their energy and valence, were used to test the effectiveness of the system and to understand the relationship between music and tactile sensations. Three participants were trained on one song categorized as sad (low energy and low valence score) and one song categorized as happy (high energy and high valence score). They were trained both with and without auditory feedback (listening to the song while experiencing the tactile music on their fingertips and then experiencing the vibrations alone without the music). The participants were then tested on three songs from both categories, without any auditory feedback, and were asked to classify the tactile vibrations they felt into either category. The participants were blinded to the songs being tested and were not provided any feedback on the accuracy of their classification. These participants were able to classify the music with 100% accuracy. Although the songs tested were on two opposite spectrums (sad/happy), the preliminary results show the potential of utilizing a vibrotactile equalizer, like the one presented, for augmenting musical experience while furthering the current understanding of music tactile relationship.

Keywords: haptic music relationship, tactile equalizer, tactile music, vibrations and mood

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Authors: Amira Abdelrasoul

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This study aimed to ascertain the controlled permeability of biomimetic cellulose triacetate (CTA) membranes by investigating the electrical oscillatory behavior across impregnated membranes (IM). The biomimetic CTA membranes were infused with a fatty acid to induce electrical oscillatory behavior and, hence, to ensure controlled permeability. In situ synchrotron radiation micro-computed tomography (SR-μCT) at the BioMedical Imaging and Therapy (BMIT) Beamline at the Canadian Light Source (CLS) was used to evaluate the main morphology of IMs compared to neat CTA membranes to ensure fatty acid impregnation inside the pores of the membrane matrices. A monochromatic beam at 20 keV was used for the visualization of the morphology of the membrane. The X-ray radiographs were recorded by means of a beam monitor AA-40 (500 μm LuAG scintillator, Hamamatsu, Japan) coupled with a high-resolution camera, providing a pixel size of 5.5 μm and a field of view (FOV) of 4.4 mm × 2.2 mm. Changes were evident in the phase transition temperatures of the impregnated CTA membrane at the melting temperature of the fatty acid. The pulsations of measured voltages were related to changes in the salt concentration of KCl in the vicinity of the electrode. Amplitudes and frequencies of voltage pulsations were dependent on the temperature and concentration of the KCl solution, which controlled the permeability of the biomimetic membranes. The presented smart biomimetic membrane successfully combined porous polymer support and impregnating liquid not only imitate the main barrier properties of the biological membranes but could be easily modified to achieve some new properties, such as facilitated and active transport, regulation by chemical, physical and pharmaceutical factors. These results open new frontiers for the facilitation and regulation of active transport and permeability through biomimetic smart membranes for a variety of biomedical and drug delivery applications.

Keywords: biomimetic, membrane, synchrotron, permeability, morphology

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Authors: Marilyn S. Painagan, Willie Jones B. Saliling

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This paper reports an optimized cropping calendar and land suitability for maize in North Cotabato derived from modeling crop productivity over time and space. Using Quantum GIS, eight representative soil types and 0.3o x 0.3o climate grids shapefiles were intersected to form thirty two pedoclimatic zones within the boundaries of the province. Surveys were done to ascertain crop performance and phenological properties on field. Based on these surveys, crop parameters were calibrated specific for a variety of maize. Soil properties and climatic data (daily precipitation, maximum and minimum temperatures) from pedoclimatic zones were loaded to the FAO Aquacrop Water Productivity Model along with the crop properties from field surveys to simulate yield from 1980 to 2010. The average yield per month was computed to come up with the month of planting having the highest and lowest probable yield in a year assuming that all lands were planted with maize. The yield attributes were visualized in the Quantum GIS environment. The study revealed that optimal cropping patterns varied across North Cotabato. Highest probable yield (8000 kg/ha) can be obtained when maize is planted on May and September (sandy clay-loam soils) in the northern part of the province while the lowest probable yield (1000 kg/ha) can be obtained when maize is planted on January, February and March (clay loam soils) at the northern part of the province. Yields are simulated on the basis of varieties currently planted by farmers of North Cotabato. The resulting maps suggest where and when maize is most suitable to achieve high yields. There is a need to ground truth and validate the cropping calendar on field.

Keywords: aquacrop, quantum GIS, maize, cropping calendar, water productivity

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Authors: Luciano Tarantino, Emanuele Balzano, Paolo Tarantino, Riccardo Aurelio Nasto, Aurelio Nasto

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Liver transplantation (OLT) is contraindicate in Portal Vein tumor Thrombosis (PVTT) from Hepatocellular Carcinoma at hepatic hilum(pH-HCC) Surgery,Thermal ablation and chemotherapy show poorer outcomes Electrochemotherapy (ECT) has been successfully used in patients with pH-HCC with PVTT. We report the results of ECT as downstaging aimed to definitive cure by OLT. F.P. 53 years HBV related Cirrhosis Child-Pugh B7 class; EGDS F2 aesophageal Varices. Diabetes. April 2016 : Enhanced Computed Tomography (CT) detected HCC(n.3 nodules in VII-VIII-VI;diameter range=25 cm) and PVTT of right portal vein. The patient was considered ineligible for OLT. May 2016: first ablation session with percutaneous Radiofrequency-ablation(RFA) of 3 HCC-nodules . August 2016: second ablation session with ECT of PVTT. CT october 2016: disappearance of PVTT and patent right portal vein. No intraparenchymal recurrence. CT march 2017: No recurrence in portal vein and in the left lobe. local recurrence in the VII-VIII segments. May 2017 : transarterial chemoembolization (TACE) of right lobe recurrences. CT October 2017: patent right portal vein. No recurrence. The patient was reconsidered for OLT. He underwent OLT in April 2018. At 36-months follow-up , no intrahepatic recurrence of HCC occurred. March 2021: enhanced CT and PET/CT detected a single small nodule (1.5 cm) uptaking tracer in the left upper pulmonary lobe, no hepatic recurrence . CT-guided FNB showed metastasis from HCC . June 2021: left lung upper lobectomy . At the current time the patient is alive and recurrence-free at 64 months follow-up. ECT Could be aneffective technique as pre-OLT dowstaging in HCC with PVTT.

Keywords: liver tumor ablation, interventional ultrasound, electrochemotherapy, liver transplantation

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Authors: A. Sohouli, A. Suleman

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This study focuses on reliability analysis of variable stiffness composite laminate structures to investigate the potential structural improvement compared to conventional (straight fibers) composite laminate structures. A computational framework was developed which it consists of a deterministic design step and reliability analysis. The optimization part is Discrete Material Optimization (DMO) and the reliability of the structure is computed by Monte Carlo Simulation (MCS) after using Stochastic Response Surface Method (SRSM). The design driver in deterministic optimization is the maximum stiffness, while optimization method concerns certain manufacturing constraints to attain industrial relevance. These manufacturing constraints are the change of orientation between adjacent patches cannot be too large and the maximum number of successive plies of a particular fiber orientation should not be too high. Variable stiffness composites may be manufactured by Automated Fiber Machines (AFP) which provides consistent quality with good production rates. However, laps and gaps are the most important challenges to steer fibers that effect on the performance of the structures. In this study, the optimal curved fiber paths at each layer of composites are designed in the first step by DMO, and then the reliability analysis is applied to investigate the sensitivity of the structure with different standard deviations compared to the straight fiber angle composites. The random variables are material properties and loads on the structures. The results show that the variable stiffness composite laminate structures are much more reliable, even for high standard deviation of material properties, than the conventional composite laminate structures. The reason is that the variable stiffness composite laminates allow tailoring stiffness and provide the possibility of adjusting stress and strain distribution favorably in the structures.

Keywords: material optimization, Monte Carlo simulation, reliability analysis, response surface method, variable stiffness composite structures

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Authors: Caren Hilger, Silke Burkert, Friederike Kendel

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Men with localized prostate cancer (PCa) have to choose among different treatment options, such as active surveillance (AS) and radical prostatectomy (RP). All available treatment options may be accompanied by specific psychological or physiological side effects. Depending on the nature and extent of these side effects, patients are more or less likely to be satisfied or to struggle with their treatment decision in the long term. Therefore, the aim of this study was to assess and explain decisional regret in men with localized PCa. The role of erectile functioning as one of the main physiological side effects of invasive PCa treatment, depressive symptoms as a common psychological side effect, and the association of erectile functioning and depressive symptoms with decisional regret were investigated. Men with localized PCa initially managed with AS or RP (N=292) were matched according to length of therapy (mean 47.9±15.4 months). Subjects completed mailed questionnaires assessing decisional regret, changes in erectile functioning, depressive symptoms, and sociodemographic variables. Clinical data were obtained from case report forms. Differences among the two treatment groups (AS and RP) were calculated using t-tests and χ²-tests, relationships of decisional regret with erectile functioning and depressive symptoms were computed using multiple regression. Men were on average 70±7.2 years old. The two treatment groups differed markedly regarding decisional regret (p<.001, d=.50), changes in erectile functioning (p<.001, d=1.2), and depressive symptoms (p=.01, d=.30), with men after RP reporting higher values, respectively. Regression analyses showed that after adjustment for age, tumor risk category, and changes in erectile functioning, depressive symptoms were still significantly associated with decisional regret (B=0.52, p<.001). Additionally, when predicting decisional regret, the interaction of changes in erectile functioning and depressive symptoms reached significance for men after RP (B=0.52, p<.001), but not for men under AS (B=-0.16, p=.14). With increased changes in erectile functioning, the association of depressive symptoms with decisional regret became stronger in men after RP. Decisional regret is a phenomenon more prominent in men after RP than in men under AS. Erectile functioning and depressive symptoms interact in their prediction of decisional regret. Screening and treating depressive symptoms might constitute a starting point for interventions aiming to reduce decisional regret in this target group.

Keywords: active surveillance, decisional regret, depressive symptoms, erectile functioning, prostate cancer, radical prostatectomy

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Authors: Mohammed H. Karim, Bestoon M. Faraj

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Introduction: This study aimed to compare the effectiveness of a Dynamic Navigation System (DNS) and a three-dimensional microscope in retrieving broken rotary NiTi files when using trepan burs and the extractor system. Materials and Methods: Thirty maxillary first bicuspids with sixty separate roots were split into two comparable groups based on a comprehensive Cone-Beam Computed Tomography (CBCT) analysis of the root length and curvature. After standardized access opening, glide paths, and patency attainment with the K file (sizes 10 and 15), the teeth were arranged on 3D models (three per quadrant, six per model). Subsequently, controlled-memory heat-treated NiTi rotary files (#25/0.04) were notched 4 mm from the tips and fractured at the apical third of the roots. The C-FR1 Endo file removal system was employed under both guidance to retrieve the fragments, and the success rate, canal aberration, treatment time and volumetric changes were measured. The statistical analysis was performed using IBM SPSS software at a significance level of 0.05. Results: The microscope-guided group had a higher success rate than the DNS guidance, but the difference was insignificant (p > 0.05). In addition, the microscope-guided drills resulted in a substantially lower proportion of canal aberration, required less time to retrieve the fragments and caused minimal change in the root canal volume (p < 0.05). Conclusion: Although dynamically guided trephining with the extractor can retrieve separated instruments, it is inferior to three-dimensional microscope guidance regarding treatment time, procedural errors, and volume change.

Keywords: separated instruments retrieval, dynamic navigation system, 3D video microscope, trephine burs, extractor

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Authors: Sylwia Orzechowska, Andrzej Wróbel, Eugeniusz Rokita

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The mineralization is a curious problem of connective tissues. Factors which may play a decisive role in the regulation of the yellow ligaments (YL) mineralization are still open questions. The aim of the studies was a detailed description of the chemical composition and morphology of mineral deposits in the human yellow ligaments. Investigations of the structural features of deposits were used to explain the impact of various factors on mineralization process. The studies were carried out on 24 YL samples, surgically removed from patients suffer from spinal canal stenosis and the patients who sustained a trauma. The micro-computed tomography was used to describe the morphology of mineral deposits. The X-ray fluorescence method and Fourier transform infrared spectroscopy were applied to determine the chemical composition of the samples. In order to eliminate the effect of blur in microtomographic images, the correction method of partial volume effect was used. The mineral deposits appear in 60% of YL samples, both in patients with a stenosis and following injury. The mineral deposits have a heterogeneous structure and they are a mixture of the tissue and mineral grains. The volume of mineral grains amounts to (1.9 ± 3.4)*10-3 mm3 while the density distribution of grains occurs in two distinct ranges (1.75 - 2.15 and 2.15-2.5) g/cm3. Application of the partial volume effect correction allows accurate calculations by eliminating the averaging effect of gray levels in tomographic images. The B-type carbonate-containing hydroxyapatite constitutes the mineral phase of majority YLs. The main phase of two samples was calcium pyrophosphate dihydrate (CPPD). The elemental composition of minerals in all samples is almost identical. This pathology may be independent on the spine diseases and it does not evoke canal stenosis. The two ranges of grains density indicate two stages of grains growth and the degree of maturity. The presence of CPPD crystals may coexist with other pathologies.

Keywords: FTIR, micro-tomography, mineralization, spinal ligaments

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Authors: Durjoy Lahiri, Vishal Madhukar Sawale, Ashwani Bhat, Souvik Dubey, Gautam Das, Biman Kanti Roy, Suparna Chatterjee, Goutam Gangopadhyay

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Crossed aphasia has been an area of considerable interest for cognitive researchers as it offers a fascinating insight into cerebral lateralization for language function. We conducted an observational study in the stroke unit of a tertiary care neurology teaching hospital in eastern India on subjects with crossed aphasia over a period of four years. During the study period, we detected twelve cases of crossed aphasia in strongly right-handed patients, caused by ischemic stroke. The age, gender, vernacular language and educational status of the patients were noted. Aphasia type and severity were assessed using Bengali version of Western Aphasia Battery (validated). Computed tomography, magnetic resonance imaging and angiography were used to evaluate the location and extent of the ischemic lesion in brain. Our series of 12 cases of crossed aphasia included 7 male and 5 female with mean age being 58.6 years. Eight patients were found to have Broca’s aphasia, 3 had trans-cortical motor aphasia and 1 patient suffered from global aphasia. Nine patients were having very severe aphasia and 3 suffered from mild aphasia. Mirror-image type of crossed aphasia was found in 3 patients, whereas 9 had anomalous variety. In our study crossed aphasia was found to be more frequent in males. Anomalous pattern was more common than mirror-image. Majority of the patients had motor-type aphasia and no patient was found to have pure comprehension deficit. We hypothesize that in Bengali-speaking right-handed population, lexical-semantic system of the language network remains loyal to the left hemisphere even if the phonological output system is anomalously located in the right hemisphere.

Keywords: aphasia, crossed, lateralization, language function, vascular

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Authors: Laith K. Abbas, Xiaoting Rui, Pier Marzocca

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Aerospace systems, generally speaking, are inherently nonlinear. These nonlinearities may modify the behavior of the system. However, nonlinearities in an aeroelastic system can be divided into structural and aerodynamic. Structural nonlinearities can be subdivided into distributed and concentrated ones. Distributed nonlinearities are spread over the whole structure representing the characteristic of materials and large motions. Concentrated nonlinearities act locally, representing loose of attachments, worn hinges of control surfaces, and the presence of external stores. The concentrated nonlinearities can be approximated by one of the classical structural nonlinearities, namely, cubic, free-play and hysteresis, or by a combination of these, for example, a free-play and a cubic one. Compressibility, aerodynamic heating, separated flows and turbulence effects are important aspects that result in nonlinear aerodynamic behavior. An issue related to the low-speed flutter and its catastrophic/benign character represented by Limit Cycle Oscillation (LCO) of all-movable fin, as well to their control is addressed in the present work. To the approach of this issue: (1) Quasi-Steady (QS) Theory and Computational Fluid Dynamics (CFD) of subsonic flow are implemented, (2) Flutter motion equations of a two-dimensional typical section with cubic nonlinear stiffness in the pitching direction and free play gap are established, (3) Uncoupled bending/torsion frequencies of the selected fin are computed using recently developed Transfer Matrix Method of Multibody System Dynamics (MSTMM), and (4) Time simulations are carried out to study the bifurcation behavior of the aeroelastic system. The main objective of this study is to investigate how the LCO and chaotic behavior are influenced by the coupled aeroelastic nonlinearities and intend to implement a control capability enabling one to control both the flutter boundary and its character. By this way, it may expand the operational envelop of the aerospace vehicle without failure.

Keywords: aeroelasticity, CFD, MSTMM, flutter, freeplay, fin

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Authors: Y. Zhang, J. Perez, S. Marnier

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To date, no study on goaltending butterfly motion has been completed in real conditions, during an ice hockey game or training practice, to the author's best knowledge. This motion, performed to save score, is unnatural, intense, and repeated. The target of this research activity is to identify representative biomechanical criteria for this goaltender-specific movement pattern. Determining specific physical parameters may allow to will identify the risk of hip and groin injuries sustained by goaltenders. Four professional or academic goalies were instrumented during ice hockey training practices with five inertial measurement units. These devices were inserted in dedicated pockets located on each thigh and shank, and the fifth on the lumbar spine. A camera was also installed close to the ice to observe and record the goaltenders' activities, especially the butterfly motions, in order to synchronize the captured data and the behavior of the goaltender. Each data recorded began with a calibration of the inertial units and a calibration of the fully equipped goaltender on the ice. Three butterfly motions were recorded out of the training practice to define referential individual butterfly motions. Then, a data processing algorithm based on the Madgwick filter computed hip and knee joints joint range of motion as well as angular specific angular velocities. The developed algorithm software automatically identified and analyzed all the butterfly motions executed by the four different goaltenders. To date, it is still too early to show that the analyzed criteria are representative of the trauma generated by the butterfly motion as the research is only at its beginning. However, this descriptive research activity is promising in its ecological assessment, and once the criteria are found, the tools and protocols defined will allow the prevention of as many injuries as possible. It will thus be possible to build a specific training program for each goalie.

Keywords: biomechanics, butterfly motion, human motion analysis, ice hockey, inertial measurement unit

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Authors: Marcio Mesquita, Diogo Henrique Morato de Moraes, Henrique Fonseca Elias de Oliveira, Rilner Alves Flores, Mateus Rodrigues Ferreira, Dalva Graciano Ribeiro

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This study aimed to analyze the movement of water in irrigated and non-irrigated rice (Oryza sativa L.) leaves, from the xylem to the stomata, through numerical simulations. Through three-dimensional modeling, it was possible to determine how the spacing of parenchyma cells and the permeability of these cells influence the apoplastic flow and the opening of the stomata. The thickness of the cuticle and the number of vascular bundles are greater in plants subjected to water stress, indicating an adaptive response of plants to environments with water deficit. In addition, numerical simulations revealed that the opening of the stomata, the permeability of the parenchyma cells and the cell spacing have significant impacts on the energy loss and the speed of water movement. It was observed that a more open stoma facilitates water flow, decreasing the resistance and energy required for transport, while higher levels of permeability reduce energy loss, indicating that a more permeable tissue allows for more efficient water transport. Furthermore, it was possible to note that stomatal aperture, parenchyma permeability and cell spacing are crucial factors in the efficient water management of plants, especially under water stress conditions. These insights are essential for the development of more effective agricultural management strategies and for the breeding of plant varieties that are more resistant to adverse growing conditions. Computed fluid dynamics has allowed us to overcome the limitations of conventional techniques by providing a means to visualize and understand the complex hydrodynamic processes within the vascular system of plants.

Keywords: numerical modeling, vascular anatomy, vascular hydrodynamics, xylem, Oryza sativa L.

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Authors: Malak Shawky Matter Elyas

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Introduction: Early detection of breast cancer is the main tool to decrease morbidity and mortality rates. Many diagnostic tools are used, such as mammograms, ultrasound and magnetic resonance imaging, but none of them is conclusive, especially in very small sizes, less than 1 cm. So, there is a need for more accurate tools. Patients and methods: This study involved 13 patients with different breast lesions. 6 Patients had breast cancer, and one of them had metastatic axillary lymph nodes without clinically nor mammographically detected breast mass proved by biopsy and histopathology. Of the other 7 Patients, 4 of them had benign breast lesions proved by biopsy and histopathology, and 3 Patients showed Equivocal breast lesions on a mammogram. A volume of 370-444Mbq of (99m) Tc/ bombesin was injected. Dynamic 1-min images by Gamma Camera were taken for 20 minutes immediately after injection in the anterior view. Thereafter, two static images in anterior and prone lateral views by Gamma Camera were taken for 5 minutes. Finally, single-photon emission computed tomography images were taken for each patient. The definitive diagnosis was based on biopsy and histopathology. Results: 6 Patients with breast cancer proved by biopsy and histopathology showed Positive findings on Sestamibi (Scintimammography). 1 out of 4 Patients with benign breast lesions proved by biopsy and histopathology showed Positive findings on Sestamibi (Scintimammography) while the other 3 Patients showed Negative findings on Sestamibi. 3 Patients out of 3 Patients with equivocal breast findings on mammogram showed Positive Findings on Sestamibi (Scintimammography) and proved by biopsy and histopathology. Conclusions: While we agree that Scintimammography will not replace mammograms as a mass screening tool, we believe that many patients will benefit from Scintimammography, especially women with dense breast tissues and in the presence of breast implants that are difficult to diagnose by mammogram, wherein its sensitivity is low and in women with metastatic axillary lymph nodes without clinically nor mammographically findings. We can use Scintimammography in sentinel lymph node mapping as a more accurate tool, especially since it is non-invasive.

Keywords: breast., radiodiagnosis, lifestyle, surgery

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Authors: Denchai Woradechjumroen, Haorong Li, Yuebin Yu

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Supermarkets are the most electricity-intensive type of commercial buildings. The unsuitable indoor environment of a supermarket provided by abnormal HVAC operations incurs waste energy consumption in refrigeration systems. This current study briefly describes significantly solid backgrounds and proposes easy-to-use analysis terminology for investigating the impact of HVAC operations on refrigeration power consumption using the field-test data obtained from building automation system (BAS). With solid backgrounds and prior knowledge, expected energy interactions between HVAC and refrigeration systems are proposed through Pearson’s correlation analysis (R value) by considering correlations between equipment power consumption and dominantly independent variables (driving force conditions). The R value can be conveniently utilized to evaluate how strong relations between equipment operations and driving force parameters are. The calculated R values obtained from field data are compared to expected ranges of R values computed by energy interaction methodology. The comparisons can separate the operational conditions of equipment into faulty and normal conditions. This analysis can simply investigate the condition of equipment operations or building sensors because equipment could be abnormal conditions due to routine operations or faulty commissioning processes in field tests. With systematically solid and easy-to-use backgrounds of interactions provided in the present article, the procedures can be utilized as a tool to evaluate the proper commissioning and routine operations of HVAC and refrigeration systems to detect simple faults (e.g. sensors and driving force environment of refrigeration systems and equipment set-point) and optimize power consumption in supermarket buildings. Moreover, the analysis will be used to further study FDD research for supermarkets in future.

Keywords: energy interaction, HVAC, R-value, supermarket buildings

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Authors: Yen-Jong Chen, Jei-An Su

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Public use facilities provide the basic infrastructure supporting the needs of urban sustainable development. These facilities include roads (streets), parking areas, green spaces, public schools, and city parks. However, how to acquire land with the proper location and size still remains uncertain in a capitalist economy where land is largely privately owned, such as in cities in Taiwan. The issue concerning the proper acquisition of reserved land for local public facilities (RLPF) policies has been continuously debated by the Taiwanese government for more than 30 years. Lately, the government has been re-evaluating projects connected with existing RLPF policies from the viewpoints of the needs of local residents, including the living environments of older adults. This challenging task includes addressing the requests of official bureau administrators, citizens whose property rights and current use status are affected, and other stakeholders, along with the means of development. To simplify the decision to acquire or release public land, we selected only public facilities that are needed for living in the local community, including parks, green spaces, plaza squares, and land for kindergartens, schools, and local stadiums. This study categorized these spaces as the community’s “leisure public facilities” (LPF). By constructing an accessibility index of the services of such multi-function facilities, we computed and produced a GIS map of spatial buffer zones for each LPF. Through these procedures, the service needs provided by each LPF were clearly identified. We then used spatial buffer zone envelope mapping to evaluate these service areas. The results obtained can help decide which RLPF should be acquired or released so that community services can be maximized under a limited budget.

Keywords: urban public facilities, community demand, accessibility, spatial buffer zone, Taiwan

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Authors: Nádia Pereira, Paula Ferreira, Sofia Francisco, Sofia Oliveira, Sidclay Souza, Paula Paulino, Ana Margarida Veiga Simão

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Social media has progressed into a platform for hate speech among its users, and thus, there is an increasing need to develop automatic detection classifiers of offense and conflicts to help decrease the prevalence of such incidents. Online communication can be used to intentionally harm someone, which is why such classifiers could be essential in social networks. A possible application of these classifiers is the automatic detection of cyberbullying. Even though identifying the aggressive language used in online interactions could be important to build cyberbullying datasets, there are other criteria that must be considered. Being able to capture the language, which is indicative of the intent to harm others in a specific context of online interaction is fundamental. Offense and hate speech may be the foundation of online conflicts, which have become commonly used in social media and are an emergent research focus in machine learning and natural language processing. This study presents two Portuguese language offense-related datasets which serve as examples for future research and extend the study of the topic. The first is similar to other offense detection related datasets and is entitled Aggressiveness dataset. The second is a novelty because of the use of the history of the interaction between users and is entitled the Conflicts/Attacks dataset. Both datasets were developed in different phases. Firstly, we performed a content analysis of verbal aggression witnessed by adolescents in situations of cyberbullying. Secondly, we computed frequency analyses from the previous phase to gather lexical and linguistic cues used to identify potentially aggressive conflicts and attacks which were posted on Twitter. Thirdly, thorough annotation of real tweets was performed byindependent postgraduate educational psychologists with experience in cyberbullying research. Lastly, we benchmarked these datasets with other machine learning classifiers.

Keywords: aggression, classifiers, cyberbullying, datasets, hate speech, machine learning

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Authors: Harley Stephens

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Although fiducial marker insertion is regarded as the ‘gold standard’ in terms of image guided radiotherapy (IGRT), its application must be considered carefully as the procedure can be invasive, time-consuming, and reliant on consultant expertise. Precision of the fiducials is dependent on these markers remaining in the same location and on the prostate not changing shape during the course treatment. To facilitate the acquirement of non-ionising IGRT and intra-fractional prostate tracking, Clarity TPUS was developed as an alternative imaging system. The main benefits of Clarity TPUS are that it is non-invasive, non-ionising and cost-effective. Other studies have compared fiducials to transabdominal ultrasound, which has since been proven to not be as accurate as trans-perineal imaging, as included in this study. CBCT fiducial translations and Clarity TPUS translations for 120 images as part of the PACE-C prostate SABR trial were retrospectively evaluated by three imaging specialists. Differences were analysed using correlation and Bland-Altman plots. Inter-observer matches agreed within 3mm 88.3 % of the time in left/right direction, 86.7 % of the time in in superior/inferior direction, and 91.7% of the time in ant/post direction. They agreed within 5mm more than 98.3 % of the time in all directions. The intra-class correlation co-efficient was calculated for each direction to show agreement between imaging specialist for inter-observer variability. Each was 0.95 or above, with 1 indicating perfect reliability. Agreement between observers was slightly higher for CBCT and fiducials at 98.7% agreement within 5 mm, compared to clarity TPUS where 96.7% agreement was seen within 5mm. Clarity TPUS has the benefit of no additional dose and intra-fractional monitoring, and results show a good correlation between the different modalities. Inter-observer variability is to be considered, and further research with a larger population would be of benefit.

Keywords: oncology, prostate radiotherapy, image guided radiotherapy, IGRT

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Authors: Kristin Lewis, Howard Steele, Anne Murphy, Miriam Steele, Karen Bonuck, Paul Meissner

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The present study examines data collected during the randomized control trial (RCT) of the Group Attachment-Based Intervention (GABI©), a trauma-informed, attachment-based intervention aimed at promoting healthy parent-child relationships that support child development. Families received treatment at Treatment Center and were randomly assigned to either the GABI condition or the treatment as usual condition, a parenting class called Systematic Training for Effective Parenting (STEP). Significant improvements in the parent-child relationship have been reported for families participating in GABI, but not in the STEP control group relying on Coding Interactive Behavior (CIB) as applied to 5-minute video-films of mothers and their toddlers in a free play context. This report considers five additional attachment-relevant 'clinical codes' that were also applied to the 5-minute free play sessions. Seventy-two parent-child dyads (38 in GABI and 34 in STEP) were compared to one another at intake and end-of-treatment, on these five-point dimensions: two-parent codes—the dissociation and ignoring; two child codes—simultaneous display of contradictory behavior and fear; and one parent-child code, i.e., role reversal. Overall, scores were low for these clinical codes; thus, a binary measure was computed contrasting no evidence with some evidence of each clinical code. Crosstab analyses indicate that child fear at end-of-treatment was significantly lower among children who participated in GABI (7% or 3 children) as compared to those whose mothers participated in STEP (29% or 10 children) Chi Sq= 6.57 (1), p < .01. Discussion focuses on the potential for GABI to reduce childhood fearfulness and so enhance the child's health.

Keywords: coding interactive behavior, clinical codes, group attachment based intervention, GABI, attachment, fear

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Authors: M. Zeitoun, K. Abdallah, M. Rashwan

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Introduction: A growing body of evidence indicates that apelin, a relatively recent member of the adipokines family, has a potential anti-atherogenic effect. An association between low serum apelin state and coronary artery disease (CAD) was previously reported; however, the relationship between apelin and the atherosclerotic burden was unclear. Objectives: Our aim was to explore the correlation of serum apelin level with coronary calcium score (CCS) as a quantitative marker of coronary atherosclerosis. Methods: This observational cross-sectional study enrolled 100 consecutive subjects referred for cardiac multi-detector computed tomography (MDCT) for assessment of CAD (mean age 54 ± 9.7 years, 51 male and 49 females). Clinical parameters, glycemic and lipid profile, high sensitivity CRP (hsCRP), homeostasis model assessment of insulin resistance (HOMA-IR), serum creatinine and complete blood count were assessed. Serum apelin levels were determined using a commercially available Enzyme Immunoassay (EIA) Kit. High-resolution non-contrast CT images were acquired by a 64-raw MDCT and CCS was calculated using the Agatston scoring method. Results: Forty-three percent of the studied subjects had positive coronary artery calcification (CAC). The mean CCS was 79 ± 196.5 Agatston units. Subjects with detectable CAC had significantly higher fasting plasma glucose, HbA1c, and WBCs count than subjects without detectable CAC (p < 0.05). Most importantly, subjects with detectable CAC had significantly lower serum apelin level than subjects without CAC (1.3 ± 0.4 ng/ml vs. 2.8 ± 0.6 ng/ml, p < 0.001). In addition, there was a statistically significant inverse correlation between serum apelin levels and CCS (r = 0.591, p < 0.001); on multivariate analysis this correlation was found to be independent of traditional cardiovascular risk factors and hs-CRP. Conclusion:To the best of our knowledge, this is the first report of an independent association between apelin and CCS in patients with suspected CAD. Apelin emerges as a possible novel biomarker for CAD, but this result remains to be proved prospectively.

Keywords: HbA1c, apelin, adipokines, coronary calcium score (CCS), coronary artery disease (CAD)

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Authors: Cristina Cirone, Katrina Cirone, Monali S. Malvankar-Mehta

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Purpose: An increased risk of visual impairment has been observed in individuals lacking a balanced diet. The purpose of this paper is to characterize the relationship between plant-based diets and specific ocular outcomes among adults. Design: Systematic review and meta-analysis. Methods: This systematic review and meta-analysis were conducted according to the Preferred Reporting Items for Systematic Reviews and Meta-Analyses statement guidelines. The databases MEDLINE, EMBASE, Cochrane, and PubMed, were systematically searched up until May 27, 2021. Of the 503 articles independently screened by two reviewers, 21 were included in this review. Quality assessment and data extraction were performed by both reviewers. Meta-analysis was conducted using STATA 15.0. Fixed-effect and random-effect models were computed based on heterogeneity. Results: A total of 503 studies were identified which then underwent duplicate removal and a title and abstract screen. The remaining 61 studies underwent a full-text screen, 21 progressed to data extraction and fifteen were included in the quantitative analysis. Meta-analysis indicated that regular consumption of fish (OR = 0.70; CI: [0.62-0.79]) and skim milk, poultry, and non-meat animal products (OR = 0.70; CI: [0.61-0.79]) is positively correlated with a reduced risk of visual impairment (age-related macular degeneration, age-related maculopathy, cataract development, and central geographic atrophy) among adults. Consumption of red meat [OR = 1.41; CI: [1.07-1.86]) is associated with an increased risk of visual impairment. Conclusion: Overall, a pescatarian diet is associated with the most favorable visual outcomes among adults, while the consumption of red meat appears to negatively impact vision. Results suggest a need for more local and government-led interventions promoting a healthy and balanced diet.

Keywords: plant-based diet, pescatarian diet, visual impairment, systematic review, meta-analysis

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Authors: Bekir Turedi

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Exploiting the potential of perovskite single-crystal solar cells in optoelectronic applications necessitates overcoming a significant challenge: the low charge collection efficiency at increased thickness, which has restricted their deployment in radiation detectors and nuclear batteries. Our research details a promising approach to this problem, wherein we have successfully fabricated single-crystal MAPbI3 solar cells employing a space-limited inverse temperature crystallization (ITC) methodology. Remarkably, these cells, up to 400-fold thicker than current-generation perovskite polycrystalline films, maintain a high charge collection efficiency even without external bias. The crux of this achievement lies in the long electron diffusion length within these cells, estimated to be around 0.45 mm. This extended diffusion length ensures the conservation of high charge collection and power conversion efficiencies, even as the thickness of the cells increases. Fabricated cells at 110, 214, and 290 µm thickness manifested power conversion efficiencies (PCEs) of 20.0, 18.4, and 14.7% respectively. The single crystals demonstrated nearly optimal charge collection, even when their thickness exceeded 200 µm. Devices of thickness 108, 214, and 290 µm maintained 98.6, 94.3, and 80.4% of charge collection efficiency relative to their maximum theoretical short-circuit current value, respectively. Additionally, we have proposed an innovative, self-consistent technique for ascertaining the electron-diffusion length in perovskite single crystals under operational conditions. The computed electron-diffusion length approximated 446 µm, significantly surpassing previously reported values for this material. In conclusion, our findings underscore the feasibility of fabricating halide perovskite single-crystal solar cells of hundreds of micrometers in thickness while preserving high charge extraction efficiency and PCE. This advancement paves the way for developing perovskite-based optoelectronics necessitating thicker active layers, such as X-ray detectors and nuclear batteries.

Keywords: perovskite, solar cell, single crystal, diffusion length

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Authors: Nkwenti Mbelli Njah

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This research was motivated by a project requested by AXA on the topic of pensions payable under the workers compensation (WC) line of business. There are two types of pensions: the compulsorily recoverable and the not compulsorily recoverable. A pension is compulsorily recoverable for a victim when there is less than 30% of disability and the pension amount per year is less than six times the minimal national salary. The law defines that the mathematical provisions for compulsory recoverable pensions must be calculated by applying the following bases: mortality table TD88/90 and rate of interest 5.25% (maybe with rate of management). To manage pensions which are not compulsorily recoverable is a more complex task because technical bases are not defined by law and much more complex computations are required. In particular, companies have to predict the amount of payments discounted reflecting the mortality effect for all pensioners (this task is monitored monthly in AXA). The purpose of this research was thus to develop a stochastic model for the future mortality of the worker’s compensation pensioners of both the Portuguese market workers and AXA portfolio. Not only is past mortality modeled, also projections about future mortality are made for the general population of Portugal as well as for the two portfolios mentioned earlier. The global model was split in two parts: a stochastic model for population mortality which allows for forecasts, combined with a point estimate from a portfolio mortality model obtained through three different relational models (Cox Proportional, Brass Linear and Workgroup PLT). The one-year death probabilities for ages 0-110 for the period 2013-2113 are obtained for the general population and the portfolios. These probabilities are used to compute different life table functions as well as the not compulsorily recoverable reserves for each of the models required for the pensioners, their spouses and children under 21. The results obtained are compared with the not compulsory recoverable reserves computed using the static mortality table (TD 73/77) that is currently being used by AXA, to see the impact on this reserve if AXA adopted the dynamic tables.

Keywords: compulsorily recoverable, life table functions, relational models, worker’s compensation pensioners

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Authors: Muhammad Tayyab Afzal, Muhammad Arslan, Mirza Muhammad Waqar

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One of the key components of the water cycle is evapotranspiration (ET), which represents water consumption by vegetated and non-vegetated surfaces. Conventional techniques for measurements of ET are point based and representative of the local scale only. Satellite remote sensing data with large area coverage and high temporal frequency provide representative measurements of several relevant biophysical parameters required for estimation of ET at regional scales. The objective is of this research is to exploit satellite data in order to estimate evapotranspiration. This study uses Surface Energy Balance System (SEBS) model to calculate daily actual evapotranspiration (ETa) in Larkana District, Sindh Pakistan using Landsat TM data for clouds-free days. As there is no flux tower in the study area for direct measurement of latent heat flux or evapotranspiration and sensible heat flux, therefore, the model estimated values of ET were compared with reference evapotranspiration (ETo) computed by FAO-56 Penman Monteith Method using meteorological data. For a country like Pakistan, agriculture by irrigation in the river basins is the largest user of fresh water. For the better assessment and management of irrigation water requirement, the estimation of consumptive use of water for agriculture is very important because it is the main consumer of water. ET is yet an essential issue of water imbalance due to major loss of irrigation water and precipitation on cropland. As large amount of irrigated water is lost through ET, therefore its accurate estimation can be helpful for efficient management of irrigation water. Results of this study can be used to analyse surface conditions, i.e. temperature, energy budgets and relevant characteristics. Through this information we can monitor vegetation health and suitable agricultural conditions and can take controlling steps to increase agriculture production.

Keywords: SEBS, remote sensing, evapotranspiration, ETa

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Authors: Arturo Daag

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The Philippine Institute of Volcanology and Seismology (PHIVOLCS) is enhancing its liquefaction hazard map towards a detailed probabilistic approach using SDS and geophysical data. Target sites for liquefaction assessment are public schools in Metro Manila. Since target sites are in highly urbanized-setting, the objective of the project is to conduct both non-destructive geotechnical studies using Screw Driving Testing (SDFS) combined with geophysical data such as refraction microtremor array (ReMi), 3 component microtremor Horizontal to Vertical Spectral Ratio (HVSR), and ground penetrating RADAR (GPR). Initial test data was conducted in liquefaction impacted areas from the Mw 6.1 earthquake in Central Luzon last April 22, 2019 Province of Pampanga. Numerous accounts of liquefaction events were documented areas underlain by quaternary alluvium and mostly covered by recent lahar deposits. SDS estimated values showed a good correlation to actual SPT values obtained from available borehole data. Thus, confirming that SDS can be an alternative tool for liquefaction assessment and more efficient in terms of cost and time compared to SPT and CPT. Conducting borehole may limit its access in highly urbanized areas. In order to extend or extrapolate the SPT borehole data, non-destructive geophysical equipment was used. A 3-component microtremor obtains a subsurface velocity model in 1-D seismic shear wave velocity of the upper 30 meters of the profile (Vs30). For the ReMi, 12 geophone array with 6 to 8-meter spacing surveys were conducted. Microtremor data were computed through the Factor of Safety, which is the quotient of Cyclic Resistance Ratio (CRR) and Cyclic Stress Ratio (CSR). Complementary GPR was used to study the subsurface structure and used to inferred subsurface structures and groundwater conditions.

Keywords: screw drive testing, microtremor, ground penetrating RADAR, liquefaction

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Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

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Quantitative structure-retention relationship (QSRR) analysis was used to predict the chromatographic behavior of s-triazine derivatives by using theoretical descriptors computed from the chemical structure. Fundamental basis of the reported investigation is to relate molecular topological descriptors with chromatographic behavior of s-triazine derivatives obtained by reversed-phase (RP) thin layer chromatography (TLC) on silica gel impregnated with paraffin oil and applied ethanol-water (φ = 0.5-0.8; v/v). Retention parameter (RM0) of 14 investigated s-triazine derivatives was used as dependent variable while simple connectivity index different orders were used as independent variables. The best QSRR model for predicting RM0 value was obtained with simple third order connectivity index (3χ) in the second-degree polynomial equation. Numerical values of the correlation coefficient (r=0.915), Fisher's value (F=28.34) and root mean square error (RMSE = 0.36) indicate that model is statistically significant. In order to test the predictive power of the QSRR model leave-one-out cross-validation technique has been applied. The parameters of the internal cross-validation analysis (r2CV=0.79, r2adj=0.81, PRESS=1.89) reflect the high predictive ability of the generated model and it confirms that can be used to predict RM0 value. Multivariate classification technique, hierarchical cluster analysis (HCA), has been applied in order to group molecules according to their molecular connectivity indices. HCA is a descriptive statistical method and it is the most frequently used for important area of data processing such is classification. The HCA performed on simple molecular connectivity indices obtained from the 2D structure of investigated s-triazine compounds resulted in two main clusters in which compounds molecules were grouped according to the number of atoms in the molecule. This is in agreement with the fact that these descriptors were calculated on the basis of the number of atoms in the molecule of the investigated s-triazine derivatives.

Keywords: s-triazines, QSRR, chemometrics, chromatography, molecular descriptors

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Authors: Amit G. Dhorde

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It is now well established that the global surface air temperatures have increased significantly during the period that followed the industrial revolution. One of the main predictions of climate change is that the occurrences of extreme weather events will increase in future. In many regions of the world, high-temperature extremes have already started occurring with rising frequency. The main objective of the present study is to understand spatial and temporal changes in days with heat and cold wave conditions over southern India. The study area includes the region of India that lies to the south of Tropic of Cancer. To fulfill the objective, daily maximum and minimum temperature data for 80 stations were collected for the period 1969-2006 from National Data Center of India Meteorological Department. After assessing the homogeneity of data, 62 stations were finally selected for the study. Heat and cold waves were classified as slight, moderate and severe based on the criteria given by Indias' meteorological department. For every year, numbers of days experiencing heat and cold wave conditions were computed. This data was analyzed with linear regression to find any existing trend. Further, the time period was divided into four decades to investigate the decadal frequency of the occurrence of heat and cold waves. The results revealed that the average annual temperature over southern India shows an increasing trend, which signifies warming over this area. Further, slight cold waves during winter season have been decreasing at the majority of the stations. The moderate cold waves also show a similar pattern at the majority of the stations. This is an indication of warming winters over the region. Besides this analysis, other extreme indices were also analyzed such as extremely hot days, hot days, very cold nights, cold nights, etc. This analysis revealed that nights are becoming warmer and days are getting warmer over some regions too.

Keywords: heat wave, cold wave, southern India, decadal frequency

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Authors: Mouna Baassi, Mohamed Moussaoui, Sanchaita Rajkhowa, Hatim Soufi, Said Belaaouad

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The objective of this paper is to address the challenging task of targeting Human Immunodeficiency Virus type 1 Reverse Transcriptase (HIV-1 RT) in the treatment of AIDS. Reverse Transcriptase inhibitors (RTIs) have limitations due to the development of Reverse Transcriptase mutations that lead to treatment resistance. In this study, a combination of statistical analysis and bioinformatics tools was adopted to develop a mathematical model that relates the structure of compounds to their inhibitory activities against HIV-1 Reverse Transcriptase. Our approach was based on a series of compounds recognized for their HIV-1 RT enzymatic inhibitory activities. These compounds were designed via software, with their descriptors computed using multiple tools. The most statistically promising model was chosen, and its domain of application was ascertained. Furthermore, compounds exhibiting comparable biological activity to existing drugs were identified as potential inhibitors of HIV-1 RT. The compounds underwent evaluation based on their chemical absorption, distribution, metabolism, excretion, toxicity properties, and adherence to Lipinski's rule. Molecular docking techniques were employed to examine the interaction between the Reverse Transcriptase (Wild Type and Mutant Type) and the ligands, including a known drug available in the market. Molecular dynamics simulations were also conducted to assess the stability of the RT-ligand complexes. Our results reveal some of the new compounds as promising candidates for effectively inhibiting HIV-1 Reverse Transcriptase, matching the potency of the established drug. This necessitates further experimental validation. This study, beyond its immediate results, provides a methodological foundation for future endeavors aiming to discover and design new inhibitors targeting HIV-1 Reverse Transcriptase.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation, reverse transcriptase inhibitors, HIV type 1

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