Search results for: reactive molecular dynamics

Authors: Samaneh Farokhirad, Fatemeh Ahmadpoor

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Biological membranes are constantly in contact with various filamentous soft nanostructures that either reside on their surface or are being transported between the cell and its environment. In particular, viral infections are determined by the interaction of viruses (such as filovirus) with cell membranes, membrane protein organization (such as cytoskeletal proteins and actin filament bundles) has been proposed to influence the mechanical properties of lipid membranes, and the adhesion of filamentous nanoparticles influence their delivery yield into target cells or tissues. The goal of this research is to integrate the rapidly increasing but still fragmented experimental observations on the adhesion and self-assembly of nanofilaments (including filoviruses, actin filaments, as well as natural and synthetic nanofilaments) on cell membranes into a general, rigorous, and unified knowledge framework. The global outbreak of the coronavirus disease in 2020, which has persisted for over three years, highlights the crucial role that nanofilamentbased delivery systems play in human health. This work will unravel the role of a unique property of all cell membranes, namely flexoelectricity, and the significance of nanofilaments’ flexibility in the adhesion and self-assembly of nanofilaments on cell membranes. This will be achieved utilizing a set of continuum mechanics, statistical mechanics, and molecular dynamics and Monte Carlo simulations. The findings will help address the societal needs to understand biophysical principles that govern the attachment of filoviruses and flexible nanofilaments onto the living cells and provide guidance on the development of nanofilament-based vaccines for a range of diseases, including infectious diseases and cancer.

Keywords: virus nanofilaments, cell mechanics, computational biophysics, statistical mechanics

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Authors: Tomoaki Hashimoto

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Recent technological advance has prompted significant interest in developing the control theory of quantum systems. Following the increasing interest in the control of quantum dynamics, this paper examines the control problem of Schrödinger equation because quantum dynamics is basically governed by Schrödinger equation. From the practical point of view, stochastic disturbances cannot be avoided in the implementation of control method for quantum systems. Thus, we consider here the robust stabilization problem of Schrödinger equation against stochastic disturbances. In this paper, we adopt model predictive control method in which control performance over a finite future is optimized with a performance index that has a moving initial and terminal time. The objective of this study is to derive the stability criterion for model predictive control of Schrödinger equation under stochastic disturbances.

Keywords: optimal control, stochastic systems, quantum systems, stabilization

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Authors: Wael M. Elawady, Mohamed F. Asar, Amany M. Sarhan

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This paper adopts a continuous sliding mode control scheme for trajectory tracking control of robot manipulators with structured and unstructured uncertain dynamics and external disturbances. In this algorithm, the equivalent control in the conventional sliding mode control is replaced by a PID control action. Moreover, the discontinuous switching control signal is replaced by a continuous proportional-integral (PI) control term such that the implementation of the proposed control algorithm does not require the prior knowledge of the bounds of unknown uncertainties and external disturbances and completely eliminates the chattering phenomenon of the conventional sliding mode control approach. The closed-loop system with the adopted control algorithm has been proved to be globally stable by using Lyapunov stability theory. Numerical simulations using the dynamical model of robot manipulators with modeling uncertainties demonstrate the superiority and effectiveness of the proposed approach in high speed trajectory tracking problems.

Keywords: PID, robot, sliding mode control, uncertainties

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Authors: R. Sekula

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Epoxy composites are broadly used as an electrical insulation for the high voltage applications since only such materials can fulfill particular mechanical, thermal, and dielectric requirements. However, properties of the final product are strongly dependent on proper manufacturing process with minimized material failures, as too large shrinkage, voids and cracks. Therefore, application of proper materials (epoxy, hardener, and filler) and process parameters (mold temperature, filling time, filling velocity, initial temperature of internal parts, gelation time), as well as design and geometric parameters are essential features for final quality of the produced components. In this paper, an approach for three-dimensional modeling of all molding stages, namely filling, curing and post-curing is presented. The reactive molding simulation tool is based on a commercial CFD package, and include dedicated models describing viscosity and reaction kinetics that have been successfully implemented to simulate the reactive nature of the system with exothermic effect. Also a dedicated simulation procedure for stress and shrinkage calculations, as well as simulation results are presented in the paper. Second part of the paper is dedicated to recent developments on formulations of functional composites for electrical insulation applications, focusing on thermally conductive materials. Concepts based on filler modifications for epoxy electrical composites have been presented, including the results of the obtained properties. Finally, having in mind tough environmental regulations, in addition to current process and design aspects, an approach for product re-design has been presented focusing on replacement of epoxy material with the thermoplastic one. Such “design-for-recycling” method is one of new directions associated with development of new material and processing concepts of electrical products and brings a lot of additional research challenges. For that, one of the successful products has been presented to illustrate the presented methodology.

Keywords: curing, epoxy insulation, numerical simulations, recycling

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Authors: Gwo-Hwa Wan, Tai-Ho Hung, Fen-Fang Chung, Wan-Ying Lee, Hui-Ching Yang

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Air pollutant exposure results in elevated concentrations of oxidative stress and inflammatory biomarkers in general populations. Increased concentrations of inflammatory biomarkers in pregnant women would be associated with preterm labor and low birth weight. To our best knowledge, the associations between air pollutants exposure and inflammation in pregnant women and fetuses are unknown, as well as their effects on fetal growth. This study aimed to evaluate the influences of outdoor air pollutants in northern Taiwan areas on the inflammatory biomarker (high sensitivity C-reactive protein, hs-CRP) concentration in the blood of healthy pregnant women and how the biomarker impacts fetal growth. In this study, 38 healthy pregnant women who are in their first trimester and live in northern Taiwan area were recruited from the Taipei Chang Gung Memorial Hospital. Personal characteristics and prenatal examination data (e.g., blood pressure) were obtained from recruited subjects. The concentrations of inflammatory mediators, hs-CRP, in the blood of healthy pregnant women were analyzed. Additionally, hourly data of air pollutants (PM10, SO2, NO2, O3, CO) concentrations were obtained from air quality monitoring stations in Taipei area, established by the Taiwan Environmental Protection Administration. The definition of lag 0 and lag 01 are the exposure to air pollutants on the day of blood withdrawal, and the average exposure to air pollutants one day before and on the day of blood withdrawal, respectively. The statistical analyses were conducted using SPSS software version 22.0 (SPSS, Inc., Chicago, IL, USA). This analytical result indicates that the healthy pregnant women aged between 28 and 42 years old. The body mass index before pregnancy averaged 21.51 (sd = 2.51) kg/m2. Around 90% of the pregnant women had never smoking habit, and 28.95% of them had allergic diseases. Approximately around 84% and 5.26% of the pregnant women worked at indoor and outdoor environments, respectively. The mean hematocrit level of the pregnant women was 37.10%, and the hemoglobin levels were ranged between 10.1 and 14.7 g/dL with 12.47 g/dL of mean value. The blood hs-CRP concentrations of healthy pregnant women in the first trimester ranged between 0.32 and 32.5 mg/L with 2.83 (sd = 5.69) mg/L of mean value. The blood hs-CRP concentrations were positively associated with ozone concentrations at lag 0-14 (r = 0.481, p = 0.017) in healthy pregnant women. Significant lag effects were identified in ozone at lag 0-14 with a positive excess concentration of blood hs-CRP.

Keywords: air pollutant, hs-CRP, pregnant woman, ozone, first trimester

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Authors: Turky Al-Qahtani, Roustem Miftahof

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Introduction: Under common assumptions of excitabi-lity, morphological (cellular) homogeneity, and spatial structural anomalies added as required, it has been shown that biological systems are able to display travelling wave dynamics. Being not self-sustainable, existence depends on the electrophysiological state of transmembrane ion channels and it requires an extrinsic/intrinsic periodic source. However, organs in the body are highly multicellular, heterogeneous, and their functionality is the outcome of electro-mechanical conjugation, rather than excitability only. Thus, peristalsis in the gut relies on spatiotemporal myoelectrical pattern formations between the mechanical, represented by smooth muscle cells (SM), and the control, comprised of a chain of primary sensory and motor neurones, components. Synaptically linked through the afferent and efferent pathways, they form a functional unit (FU) of the gut. Aims: These are: i) to study numerically the complex dynamics, and ii) to investigate the possibility of self-sustained myoelectrical activity in the FU. Methods: The FU recreates the following sequence of physiological events: deformation of mechanoreceptors of located in SM; generation and propagation of electrical waves of depolarisation - spikes - along the axon to the soma of the primary neurone; discharge of the primary neurone and spike propagation towards the motor neurone; burst of the motor neurone and transduction of spikes to SM, subsequently producing forces of contraction. These are governed by a system of nonlinear partial and ordinary differential equations being a modified version of the Hodgkin-Huxley model and SM fibre mechanics. In numerical experiments; the source of excitation is mechanical stretches of SM at a fixed amplitude and variable frequencies. Results: Low frequency (0.5 < v < 2 Hz) stimuli cause the propagation of spikes in the neuronal chain and, finally, the generation of active forces by SM. However, induced contractions are not sufficient to initiate travelling wave dynamics in the control system. At frequencies, 2 < v < 4 Hz, multiple low amplitude and short-lasting contractions are observed in SM after the termination of stretching. For frequencies (0.5 < v < 4 Hz), primary and sensory neurones demonstrate strong connectivity and coherent electrical activity. Significant qualitative and quantitative changes in dynamics of myoelectical patterns with a transition to a self-organised mode are recorded with the high degree of stretches at v = 4.5 Hz. Increased rates of deformation lead to the production of high amplitude signals at the mechanoreceptors with subsequent self-sustained excitation within the neuronal chain. Remarkably, the connection between neurones weakens resulting in incoherent firing. Further increase in a frequency of stimulation (v > 4.5 Hz) has a detrimental effect on the system. The mechanical and control systems become disconnected and exhibit uncoordinated electromechanical activity. Conclusion: To our knowledge, the existence of periodic activity in a multicellular, functionally heterogeneous biological system with mechano-electrical dynamics, such as the FU, has been demonstrated for the first time. These findings support the notion of possible peristalsis in the gut even in the absence of intrinsic sources - pacemaker cells. Results could be implicated in the pathogenesis of intestinal dysrythmia, a medical condition associated with motor dysfunction.

Keywords: complex dynamics, functional unit, the gut, dysrythmia

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Authors: Naveeda Akhtar Qureshi, Wajiha

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Coccidiosis is a protozoan parasitic disease of genus Eimeria. It is an avian infection causing a great economic loss of 3 billion USD per year globally. A number of anticoccidial drugs are in use however many of them have side effects and cost effective. With increase in poultry demand throughout the world there is a need of more drugs and vaccines against coccidiosis. The present study is based upon the use of F. racemosa a medicinal plant to be a potential source of anticoccidial agents. The methanolic leaves extract was fractionated by column and thin layer chromatography and got nineteen fractions. Each fraction different concentrations was evaluated for its anticoccidial properties in an invitro experiment against E. tenella, E. necatrix and E. mitis. The anticoccidial active fractions were further characterized by spectroscopy (UV-Vis, FTIR) and GC-MS analysis. The in silico molecular docking of active fractions identified compounds were carried out. Among all fractions significantly maximum sporulation inhibition efficacy was shown by F-19 (67.11±2.18) followed by F-15 (65.21±1.34) at concentration of 30mg/ml against E. tenella. The significantly highest sporozoites viability inhibition was shown by F-19 (69.23±2.11) followed by F-15 (67.14±1.52) against E. necatrix at concentration 30mg/ml. Anticoccidial active fractions 15 and 19 showed peak spectrum at 207 and 202nm respectively by UV analysis. Their FTIR analysis confirmed the presence of carboxylic acid, amines, phenols, etc. Anticoccidial active compounds like Cyclododecane methanol, oleic acid, Octadecanoic acid, etc were identified by GC-MS analysis. Identified compounds in silico molecular docking study showed that cyclododecane methanol of F-19 and oleic acid of F-15 showed highest binding affinity with target S-Adenosylmethionine synthase. Hence for further authentication in vivo anticoccidial studies are recommended.

Keywords: ficus racemosa, cluster fig, column chromatography, anticoccidial fractions, GC-MS, molecular docking., s-adenosylmethionine synthase

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Authors: Anne T. Herr, Clemens Lorei

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Employees of organizations with security tasks, such as emergency services, public order services, or police forces, work every day to ensure people's safety. Violence against police is, therefore, a relevant topic both socially and politically. An increase in violence is often discussed without there being any verifiable and generally valid data. So far, scientific research has mainly focused on offender characteristics and crime statistics. These surveys are mostly subjective, retrospective, and neglect the dynamics and interactions in concrete violent situations. Therefore, more recent research methods attempt to capture the issue of violence against emergency forces more comprehensively. However, the operationalization of the constructs and the methodological approach pose particular challenges. This contribution provides an overview of new perspectives on the understanding of violent assaults and identifies current research gaps. In addition, a new research project of the Hessian University of Police and Administration in Germany is presented. In the 'AMBOSafe' study, different theoretical backgrounds for understanding violence against police and emergency services personnel will be combined in order to capture as many different perspectives of violent assaults as possible in a multimodal research approach. In a retrospective as well as in a longitudinal survey, the conditions of escalation dynamics in the assaults are recorded and supplemented by the current and valid prevalence of physical and verbal assaults in a period of four months. In addition, qualitative interviews with those affected will be used to record more detailed descriptions of and the feelings during the assaults, as well as possible causes and connections between the different groups of people. In addition to the reports of the police forces, the motives of the attackers will be collected and supplemented by analyzing the criminal case files. This knowledge can contribute to a more comprehensive understanding of violent assaults against police forces in order to be able to derive scientifically based preventive measures.

Keywords: assaults, crime statistics, escalation dynamics, police

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Authors: Suliman Khan, Rabeea Siddique, Mengzhou Xue

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Background: Patients with neurological disorders often display altered circadian rhythms. The disrupted circadian rhythms through chronic jetlag or shiftwork are thought to increase the risk and severity of human disease, including cancer, psychiatric, and related brain diseases. In this study, we investigated the impact of shiftwork or chronic jetlag (CJL) like conditions on mice’s brains. Transcriptome profiling based on RNA sequencing revealed that genes associated with serious neurological disorders were differentially expressed in the nucleus accumbens (NAc) and prefrontal cortex (PFC). According to the qPCR analysis, several key regulatory genes associated with neurological disorders were significantly altered in the NAc, PFC, hypothalamus, hippocampus, and striatum. Serotonin levels and the expression levels of serotonin transporters and receptors were significantly altered in mice treated with CJL. Overall, these results indicate that CJL may increase the risk of neurological disorders by disrupting the key regulatory genes, biological functions, serotonin, and corticosterone. These molecular linkages can further be studied to investigate the mechanism underlying CJL or shiftwork-mediated neurological disorders in order to develop treatment strategies.

Keywords: chronic jetlag, molecular profiles, brain disorders, circadian rhythms

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Authors: Alexis John de Britto

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Studies were performed to select the superior genotypes based on intra-specific variations, caused by phytogeographical, climatic and edaphic parameters of three anti cancer drug yielding mangrove plants such as Acanthus ilicifolius L., Calophyllum inophyllum L. and Excoecaria agallocha L. using ISSR (Inter Simple Sequence Repeats) markers and phytochemical analysis such as preliminary phytochemical tests, TLC, HPTLC, HPLC and antioxidant tests. The plants were collected from five different geographical locations of the East Coast of south India. Genetic heterozygosity, Nei’s gene diversity, Shannon’s information index and Percentage of polymorphism between the populations were calculated using POPGENE software. Cluster analysis was performed using UPGMA algorithm. AMOVA and correlations between genetic diversity and soil factors were analyzed. Combining the molecular and phytochemical variations superior genotypes were selected. Conservation constraints and methods of efficient exploitation of the species are discussed.

Keywords: anti-cancer drug yielding plants, DNA fingerprinting, phytochemical analysis, selection of superior genotypes

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Authors: Brian J. Biroscak

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In the United States (US), “sex trafficking” is defined at the federal level in the Trafficking Victims Protection Act of 2000 as encompassing a number of processes such as recruitment, transportation, and provision of a person for the purpose of a commercial sex act. It involves the use of force, fraud, or coercion, or in which the person induced to perform such act has not attained 18 years of age. Accumulating evidence suggests that sex trafficking is exacerbated by social and environmental stressors (e.g., pandemics). Given that “provision” is a key part of the definition, “provisioning systems” may offer a useful lens through which to study sex trafficking dynamics. Provisioning systems are the social systems connecting individuals, small groups, entities, and embedded communities as they seek to satisfy their needs and wants for goods, services, experiences and ideas through value-based exchange in communities. This project presents a conceptual framework for understanding sex trafficking dynamics in the context of the COVID pandemic. The framework is developed as a system dynamics simulation model based on published evidence, social and behavioral science theory, and key informant interviews with stakeholders from the Protection, Prevention, Prosecution, and Partnership sectors in one US state. This “4 P Paradigm” has been described as fundamental to the US government’s anti-trafficking strategy. The present research question is: “How do sex trafficking systems (e.g., supply, demand and price) interact with other provisioning systems (e.g., networks of organizations that help sexually exploited persons) to influence trafficking over time vis-à-vis the COVID pandemic?” Semi-structured interviews with stakeholders (n = 19) were analyzed based on grounded theory and combined for computer simulation. The first step (Problem Definition) was completed by open coding video-recorded interviews, supplemented by a literature review. The model depicts provision of sex trafficking services for victims and survivors as declining in March 2020, coincidental with COVID, but eventually rebounding. The second modeling step (Dynamic Hypothesis Formulation) was completed by open- and axial coding of interview segments, as well as consulting peer-reviewed literature. Part of the hypothesized explanation for changes over time is that the sex trafficking system behaves somewhat like a commodities market, with each of the other subsystems exhibiting delayed responses but collectively keeping trafficking levels below what they would be otherwise. Next steps (Model Building & Testing) led to a ‘proof of concept’ model that can be used to conduct simulation experiments and test various action ideas, by taking model users outside the entire system and seeing it whole. If sex trafficking dynamics unfold as hypothesized, e.g., oscillated post-COVID, then one potential leverage point is to address the lack of information feedback loops between the actual occurrence and consequences of sex trafficking and those who seek to prevent its occurrence, prosecute the traffickers, protect the victims and survivors, and partner with the other anti-trafficking advocates. Implications for researchers, administrators, and other stakeholders are discussed.

Keywords: pandemics, provisioning systems, sex trafficking, system dynamics modeling

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Authors: Abu Afree Andalib, Rafiur Rahman, Md Mezbah Uddin

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The main objective of this work is to anatomize on the various parameters of AGM 88 missile anatomized using FSI module in Ansys. Computational fluid dynamics is used for the study of fluid flow pattern and fluidic phenomenon such as drag, pressure force, energy dissipation and shockwave distribution in water. Using finite element analysis module of Ansys, structural parameters such as stress and stress density, localization point, deflection, force propagation is determined. Separate analysis on structural parameters is done on Abacus. State of the art coupling module is used for FSI analysis. Fine mesh is considered in every case for better result during simulation according to computational machine power. The result of the above-mentioned parameters is analyzed and compared for two phases using graphical representation. The result of Ansys and Abaqus are also showed. Computational Fluid Dynamics and Finite Element analyses and subsequently the Fluid-Structure Interaction (FSI) technique is being considered. Finite volume method and finite element method are being considered for modelling fluid flow and structural parameters analysis. Feasible boundary conditions are also utilized in the research. Significant change in the interaction and interference pattern while the impact was found. Theoretically as well as according to simulation angled condition was found with higher impact.

Keywords: FSI (Fluid Surface Interaction), impact, missile, high viscous fluid, CFD (Computational Fluid Dynamics), FEM (Finite Element Analysis), FVM (Finite Volume Method), fluid flow, fluid pattern, structural analysis, AGM-88, Ansys, Abaqus, meshing, k-omega, turbulence model

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Authors: Francesca Risplendi, Li-Chiang Lin, Jeffrey C. Grossman, Giancarlo Cicero

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Desalination is one of the most employed approaches to supply water in the context of a rapidly growing global water shortage. However, the most popular water filtration method available is the reverse osmosis (RO) technique, still suffers from important drawbacks, such as a large energy demands and high process costs. In addition some serious limitations have been recently discovered, among them, the boron problem seems to have a critical meaning. Boron has been found to have a dual effect on the living systems on Earth and the difference between boron deficiency and boron toxicity levels is quite small. The aim of this project is to develop a new generation of RO membranes based on porous graphene or reduced graphene oxide (rGO) able to remove salts from seawater and to reduce boron concentrations in the permeate to the level that meets the drinking or process water requirements, by means of a theoretical approach based on density functional theory and classical molecular dynamics. Computer simulations have been employed to investigate the relationship between the atomic structure of nanoporous graphene or rGO monolayer and its membrane properties in RO applications (i.e. water permeability and resilience at RO pressures). In addition, an emphasis has been given to multilayer nanoporous rGO and rGO flakes based membranes. By means of non-equilibrium MD simulations, we investigated the water transport mechanism permeating through such multilayer membrane focusing on the effect of slit widths and sheet geometries. These simulations allowed us to establish the implications of these graphene based materials as promising membrane properties for desalination plants and as boron filtration.

Keywords: boron filtration, desalination, graphene membrane, reduced graphene oxide membrane

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Authors: Ahmed Al-Saadi, Ali Hassanpour, Tariq Mahmud

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The main objective of this study is to investigate ways to reduce the aerodynamic drag coefficient and to increase the stability of the full-size Sport Utility Vehicle using three-dimensional Computational Fluid Dynamics (CFD) simulation. The baseline model in the simulation was the Land Rover Discovery 4. Many aerodynamic devices and external design modifications were used in this study. These reduction aerodynamic techniques were tested individually or in combination to get the best design. All new models have the same capacity and comfort of the baseline model. Uniform freestream velocity of the air at inlet ranging from 28 m/s to 40 m/s was used. ANSYS Fluent software (version 16.0) was used to simulate all models. The drag coefficient obtained from the ANSYS Fluent for the baseline model was validated with experimental data. It is found that the use of modern aerodynamic add-on devices and modifications has a significant effect in reducing the aerodynamic drag coefficient.

Keywords: aerodynamics, RANS, sport utility vehicle, turbulent flow

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Authors: Ciro Moreno-Ramirez, Maria Tomas-Rodriguez, Simos A. Evangelou

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A motorcycle's front end links the front wheel to the motorcycle's chassis and has two main functions: the front wheel suspension and the vehicle steering. Up to this date, several suspension systems have been developed in order to achieve the best possible front end behavior, being the telescopic fork the most common one and already subjected to several years of study in terms of its kinematics, dynamics, stability and control. A motorcycle telescopic fork suspension model consists of a couple of outer tubes which contain the suspension components (coil springs and dampers) internally and two inner tubes which slide into the outer ones allowing the suspension travel. The outer tubes are attached to the frame through two triple trees which connect the front end to the main frame through the steering bearings and allow the front wheel to turn about the steering axis. This system keeps the front wheel's displacement in a straight line parallel to the steering axis. However, there exist alternative suspension designs that allow different trajectories of the front wheel with the suspension travel. In this contribution, the authors investigate an alternative front suspension system (Hossack suspension) and its influence on the motorcycle nonlinear dynamics to identify and reduce stability risks that a new suspension systems may introduce in the motorcycle dynamics. Based on an existing high-fidelity motorcycle mathematical model, the front end geometry is modified to accommodate a Hossack suspension system. It is characterized by a double wishbone design that varies the front end geometry on certain maneuverings and, consequently, the machine's behavior/response. It consists of a double wishbone structure directly attached to the chassis. In here, the kinematics of this system and its impact on the motorcycle performance/stability are analyzed and compared to the well known telescopic fork suspension system. The framework of this research is the mathematical modelling and numerical simulation. Full stability analyses are performed in order to understand how the motorcycle dynamics may be affected by the newly introduced front end design. This study is carried out by a combination of nonlinear dynamical simulation and root-loci methods. A modal analysis is performed in order to get a deeper understanding of the different modes of oscillation and how the Hossack suspension system affects them. The results show that different kinematic designs of a double wishbone suspension systems do not modify the general motorcycle's stability. The normal modes properties remain unaffected by the new geometrical configurations. However, these normal modes differ from one suspension system to the other. It is seen that the normal modes behaviour depends on various important dynamic parameters, such as the front frame flexibility, the steering damping coefficient and the centre of mass location.

Keywords: nonlinear mechanical systems, motorcycle dynamics, suspension systems, stability

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Authors: Choi Younshick, Lee Wonseok, Lee Jaemeun, Park Sun-Hyun, Kim Sunwoung, Park Sua, Kim Eun Ho, Kim Jong-Ki

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Iron accumulation in the brain accelerates Alzheimer’s disease progression. To cure iron toxicity, we assessed the therapeutic effects of noncontact transcranial electric field stimulation to the brain on toxic iron deposits in either the Aβ-fibril structure or the Aβ plaque in a mouse model of Alzheimer’s disease (AD). A capacitive electrode-based alternating electric field (AEF) was applied to a suspension of magnetite (Fe₃O₄) to measure the field-sensitized electro-Fenton effect and resultant reactive oxygen species (ROS) generation. The increase in ROS generation compared to the untreated control was both exposure-time and AEF-frequency dependent. The frequency-specific exposure of AEF to 0.7–1.4 V/cm on a magnetite-bound Aβ-fibril or a transgenic Alzheimer’s disease (AD) mouse model revealed the removal of intraplaque ferrous magnetite iron deposit and Aβ-plaque burden together at the same time compared to the untreated control. The results of the behavioral tests show an improvement in impaired cognitive function following AEF treatment on the AD mouse model. Western blot assay found some disease-modifying biological responses, including down-regulating ferroptosis, neuroinflammation and reactive astrocytes that eventually made cognitive improvement feasible. Tissue clearing and 3D-imaging analysis revealed no induced damage to the neuronal structures of normal brain tissue following AEF treatment. In conclusion, our results suggest that the effective degradation of magnetite-bound amyloid fibrils or plaques in the AD brain by the electro-Fenton effect from electric field-sensitized magnetite offers a potential electroceutical treatment option for AD.

Keywords: electroceutical, intraplaque magnetite, alzheimer’s disease, transcranial electric field, electro-fenton effect

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Authors: A. Boualouch, A. Frigui, T. Nasser, A. Essadki, A.Boukhriss

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This work deals with the vector control of the active and reactive powers of a Double-Fed Induction generator DFIG used as a wind generator by the polynomial RST controller. The control of the statoric power transfer between the machine and the grid is achieved by acting on the rotor parameters and control is provided by the polynomial controller RST. The performance and robustness of the controller are compared with PI controller and evaluated by simulation results in MATLAB/simulink.

Keywords: DFIG, RST, vector control, wind turbine

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Authors: Sakura Ganegama Bogodage, Andrew Yee Tat Leung

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This paper describes experimental, Computational Fluid Dynamics (CFD) and theoretical analysis of a cyclone performance, operated 1.0 g/m3 solid loading rate, at two different inlet velocities (5 m/s and 10 m/s). Comparing experimental results with theoretical and CFD simulation results, it is pronounced that the influence of solid in processing flow is significant than expected. Experimental studies based on gas- solid flows of cyclone separators are complicated as they required advanced sensitive measuring techniques, especially flow characteristics. Thus, CFD modelling and theoretical analysis are economical in analyzing cyclone separator performance but detailed clarifications of the application of these in cyclone separator performance evaluation is not yet discussed. The present study shows the limitations of influencing parameters of CFD and theoretical considerations, comparing experimental results and flow characteristics from CFD modelling.

Keywords: cyclone performance, inlet velocity, pressure drop, solid loading rate

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Authors: Tomas Menard

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The design of control-law for engineering systems has been investigated for many decades. While many results are concerned with continuous systems with continuous output, nowadays, many controlled systems have to transmit their output measurements through network, hence making it discrete-time. But it is well known that the sampling of a system whose control-law is based on the continuous output may render the system unstable, especially when this sampling period is long compared to the system dynamics. The control design then has to be adapted in order to cope with this issue. In this paper, we consider systems which can be modeled as double integrator with uncertainty on the input since many mechanical systems can be put under such form. We present a control scheme based on an observer using only discrete time measurement and which provides continuous time estimation of the state, combined with a continuous control law, which stabilized a system with second-order dynamics even in the presence of uncertainty. It is further shown that arbitrarily long sampling periods can be dealt with properly setting the control scheme parameters.

Keywords: dynamical system, control law design, sampled output, observer design

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Authors: Malik I. Al-Amayreh, Mohammad I. Kilani, Ahmed S. Al-Salaymeh

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This works presents a Computational Fluid Dynamics (CFD) simulation of a butterfly valve used to control the flow of combustible gas mixture in an industrial process setting. The work uses CFD simulation to analyze the flow characteristics in the vicinity of the valve, including the velocity distributions, streamlines and path lines. Frequency spectrum of the pressure pulsations downstream the valves, and the vortex shedding allow predicting the torque fluctuations acting on the valve shaft and the possibility of generating mechanical vibration and resonance. These fluctuations are due to aerodynamic torque resulting from fluid turbulence and vortex shedding in the valve vicinity. The valve analyzed is located in a pipeline between two opposing 90o elbows, which exposes the valve and the surrounding structure to the turbulence generated upstream and downstream the elbows at either end of the pipe. CFD simulations show that the best location for the valve from a vibration point of view is in the middle of the pipe joining the elbows.

Keywords: butterfly valve vibration analysis, computational fluid dynamics, fluid flow circuit design, fluctuation

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Authors: Elizabeth M. Seabrook, Nikki S. Rickard

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Examining time-dependent measures of emotion such as variability, instability, and inertia, provide critical and complementary insights into mental health status. Observing changes in the pattern of emotional expression over time could act as a tool to identify meaningful shifts between psychological well- and ill-being. From a practical standpoint, however, examining emotion dynamics day-to-day is likely to be burdensome and invasive. Utilizing social media data as a facet of lived experience can provide real-world, temporally specific access to emotional expression. Emotional language on social media may provide accurate and sensitive insights into individual and community mental health and well-being, particularly with focus placed on the within-person dynamics of online emotion expression. The objective of the current study was to examine the dynamics of emotional expression on the social network platform Facebook for active users and their relationship with psychological well- and ill-being. It was expected that greater positive and negative emotion variability, instability, and inertia would be associated with poorer psychological well-being and greater depression symptoms. Data were collected using a smartphone app, MoodPrism, which delivered demographic questionnaires, psychological inventories assessing depression symptoms and psychological well-being, and collected the Status Updates of consenting participants. MoodPrism also delivered an experience sampling methodology where participants completed items assessing positive affect, negative affect, and arousal, daily for a 30-day period. The number of positive and negative words in posts was extracted and automatically collated by MoodPrism. The relative proportion of positive and negative words from the total words written in posts was then calculated. Preliminary analyses have been conducted with the data of 9 participants. While these analyses are underpowered due to sample size, they have revealed trends that greater variability in the emotion valence expressed in posts is positively associated with greater depression symptoms (r(9) = .56, p = .12), as is greater instability in emotion valence (r(9) = .58, p = .099). Full data analysis utilizing time-series techniques to explore the Facebook data set will be presented at the conference. Identifying the features of emotion dynamics (variability, instability, inertia) that are relevant to mental health in social media emotional expression is a fundamental step in creating automated screening tools for mental health that are temporally sensitive, unobtrusive, and accurate. The current findings show how monitoring basic social network characteristics over time can provide greater depth in predicting risk and changes in depression and positive well-being.

Keywords: emotion, experience sampling methods, mental health, social media

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Authors: Said Ghalem

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Honey is primarily composed of sugars: glucose and fructose. Depending honey, it's either fructose or glucose predominates. More the fructose concentration and the less the glycemic index (GI) is high. Thus, changes in the insulin response shows a decrease of the amount of insulin secreted at an increased fructose honey. Honey is also a compound that can reduce the lipid in the blood. Several studies on animals, but which remain to be checked in humans, have shown that the honey can have interesting effects when combined with other molecules: associated with Metformin (a medicine taken by diabetics), it shows the benefits and effects of diabetes preserves the tissue; associated ginger, it increases the antioxidant activity and thus avoids neurologic complications, neuropathic. Molecular modeling techniques are widely used in chemistry, biology, and the pharmaceutical industry. Most of the currently existing drugs target enzymes. Inhibition of DPP-4 is an important approach in the treatment of type 2 diabetes. We have chosen for the inhibition of DPP-4 the following molecules: Linagliptin (BI1356), Sitagliptin (Januvia), Vildagliptin, Saxagliptin, Alogliptin, and Metformin (Glucophage), that are involved in the disease management of type 2 diabetes and added to honey. For this, we used software Molecular Operating Environment. A Wistar rat study was initiated in our laboratory with a well-studied protocol; after sacrifice, according to international standards and respect for the animal This theoretical approach predicts the mode of interaction of a ligand with its target. The honey can have interesting effects when combined with other molecules, it shows the benefits and effects of honey preserves the tissue, it increases the antioxidant activity, and thus avoids neurologic complications, neuropathic or macrovascular. The organs, especially the kidneys of Wistar, shows that the parameters to renal function let us conclude that damages caused by diabetes are slightly perceptible than those observed without the addition of a high concentration of fructose honey.

Keywords: honey, molecular modeling, DPP4 enzyme, metformin

Procedia PDF Downloads 79

Authors: Michal Biały, Konrad Pietrykowski, Rafal Sochaczewski

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The kinematics and dynamics analysis of crank-piston system of aircraft engine. The object of the study was the high power aircraft engine ASz 62-IR. This engine is produced by a Polish company WSK "PZL-KALISZ" S.A.". All analyzes were performed numerically using CAD and CAE environment. Three-dimensional model of the crank-piston system was developed based on real engine located in the Laboratory of Centre of Innovation and Advanced Technologies of Lublin University of Technology. During the development of the model, the technique of reverse engineering - 3D scanning was used. ASz 62-IR engine is characterized by a radial type of crank-piston system. In this system the cylinders are arranged radially around the circle. This crank-piston system consists of a main connecting rod and eight additional connecting rods. In addition, three-dimensional model consists of a piston pins, pistons and piston rings. As a result of the specific engine design, characteristics of the piston individual movement are slightly different from each other. But the model assumes that they are the same during the analysis. Three-dimensional model of the engine was implemented into the MSC Adams software. The environment of MSC Adams allows for multibody simulation of the dynamic phenomena. This determines the state parameters of the moving elements, among which the load or force distribution on each kinematic node can be distinguished. Materials and characteristic materials parameters were adopted on the basis of commonly used materials for engine parts. The mass values of individual elements were adopted on the basis of real engine parts. The piston gas forces were replaced by calculation of pressure variations recorded during engine tests on the engine test bench. The research the changes of forces acting in the individual kinematic pairs of crank-piston system. The model allows to determine the load on the crankshaft main bearings. This gives the possibility for the main supports forces analysis The model allows for testing and simulation of kinematics and dynamics of a radial aircraft engine. This is the first stage of the work, which aims to numerical simulation of vibration of multi-cylinder aircraft engine. This work has been financed by the Polish National Centre for Research and Development, INNOLOT, under Grant Agreement No. INNOLOT/I/1/NCBR/2013.

Keywords: aircraft engine, CAD, CAE, dynamics, kinematics, MSC Adams, numerical simulation

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Authors: Sascha E. Oswald, Jan Busch

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The in-situ dechlorination of contamination by chlorinated solvents in groundwater via zero-valent iron (nZVI) is potentially an efficient and prompt remediation method. A key requirement is that nZVI has to be introduced in the subsurface in a way that substantial quantities of the contaminants are actually brought into direct contact with the nZVI in the aquifer. Thus it could be a more flexible and precise alternative to permeable reactive barrier techniques using granular iron. However, nZVI are often limited by fast agglomeration and sedimentation in colloidal suspensions, even more so in the aquifer sediments, which is a handicap for the application to treat source zones or contaminant plumes. Colloid-supported nZVI show promising characteristics to overcome these limitations and Carbo-Iron Colloids is a newly developed composite material aiming for that. The nZVI is built onto finely ground activated carbon of about a micrometer diameter acting as a carrier for it. The Carbo-Iron Colloids are often suspended with a polyanionic stabilizer, and carboxymethyl cellulose is one with good properties for that. We have investigated the transport behavior of Carbo-Iron Colloids (CIC) on different scales and for different conditions to assess its mobility in aquifer sediments as a key property for making its application feasible. The transport properties were tested in one-dimensional laboratory columns, a two-dimensional model aquifer and also an injection experiment in the field. Those experiments were accompanied by non-invasive tomographic investigations of the transport and filtration processes of CIC suspensions. The laboratory experiments showed that a larger part of the CIC can travel at least scales of meters for favorable but realistic conditions. Partly this is even similar to a dissolved tracer. For less favorable conditions this can be much smaller and in all cases a particular fraction of the CIC injected is retained mainly shortly after entering the porous medium. As field experiment a horizontal flow field was established, between two wells with a distance of 5 meters, in a confined, shallow aquifer at a contaminated site in North German lowlands. First a tracer test was performed and a basic model was set up to define the design of the CIC injection experiment. Then CIC suspension was introduced into the aquifer at the injection well while the second well was pumped and samples taken there to observe the breakthrough of CIC. This was based on direct visual inspection and total particle and iron concentrations of water samples analyzed in the laboratory later. It could be concluded that at least 12% of the CIC amount injected reached the extraction well in due course, some of it traveling distances larger than 10 meters in the non-uniform dipole flow field. This demonstrated that these CIC particles have a substantial mobility for reaching larger volumes of a contaminated aquifer and for interacting there by their reactivity with dissolved contaminants in the pore space. Therefore they seem suited well for groundwater remediation by in-situ formation of reactive barriers for chlorinated solvent plumes or even source removal.

Keywords: carbo-iron colloids, chlorinated solvents, in-situ remediation, particle transport, plume treatment

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Authors: Yulia V. Krasavtseva, Tatiana V. Kornilova

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Risk-taking behaviors are not only dictated by cognitive components but also involve emotional aspects. Anticipatory emotions, involving both cognitive and affective mechanisms, are involved in decision-making in general, and risk-taking in particular. Affective reactions are prompted when an expectation or prediction is either validated or invalidated in the achieved result. This study aimed to combine predictions, anticipatory emotions, affective reactions, and personality traits in the context of risk-taking behaviors. An experimental online method Emotion and Prediction In a Casino (EPIC) was used, based on a casino-like roulette game. In a series of choices, the participant is presented with progressively riskier roulette combinations, where the potential sums of wins and losses increase with each choice and the participant is given a choice: to 'walk away' with the current sum of money or to 'play' the displayed roulette, thus accepting the implicit risk. Before and after the result is displayed, participants also rate their emotions, using the Self-Assessment Mannequin [Bradley, Lang, 1994], picking a picture, representing the intensity of pleasure, arousal, and dominance. The following personality measures were used: 1) Personal Decision-Making Factors [Kornilova, 2003] assessing risk and rationality; 2) I7 – Impulsivity Questionnaire [Kornilova, 1995] assessing impulsiveness, risk readiness, and empathy and 3) Subjective Risk Intelligence Scale [Craparo et al., 2018] assessing negative attitude toward uncertainty, emotional stress vulnerability, imaginative capability, and problem-solving self-efficacy. Two groups of participants took part in the study: 1) 98 university students (Mage=19.71, SD=3.25; 72% female) and 2) 94 online participants (Mage=28.25, SD=8.25; 89% female). Online participants were recruited via social media. Students with high rationality rated their pleasure and dominance before and after choices as lower (ρ from -2.6 to -2.7, p < 0.05). Those with high levels of impulsivity rated their arousal lower before finding out their result (ρ from 2.5 - 3.7, p < 0.05), while also rating their dominance as low (ρ from -3 to -3.7, p < 0.05). Students prone to risk-rated their pleasure and arousal before and after higher (ρ from 2.5 - 3.6, p < 0.05). High empathy was positively correlated with arousal after learning the result. High emotional stress vulnerability positively correlates with arousal and pleasure after the choice (ρ from 3.9 - 5.7, p < 0.05). Negative attitude to uncertainty is correlated with high anticipatory and reactive arousal (ρ from 2.7 - 5.7, p < 0.05). High imaginative capability correlates negatively with anticipatory and reactive dominance (ρ from - 3.4 to - 4.3, p < 0.05). Pleasure (.492), arousal (.590), and dominance (.551) before and after the result were positively correlated. Higher predictions positively correlated with reactive pleasure and arousal. In a riskier scenario (6/8 chances to win), anticipatory arousal was negatively correlated with the pleasure emotion (-.326) and vice versa (-.265). Correlations occur regardless of the roulette outcome. In conclusion, risk-taking behaviors are linked not only to personality traits but also to anticipatory emotions and affect in a modeled casino setting. Acknowledgment: The study was supported by the Russian Foundation for Basic Research, project 19-29-07069.

Keywords: anticipatory emotions, casino game, risk taking, impulsiveness

Procedia PDF Downloads 116

Authors: F. Zouai, F. Z. Benabid, S. Bouhelal, D. Benachour

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Nanocomposite polymer / clay are relatively important area of research. These reinforced plastics have attracted considerable attention in scientific and industrial fields because a very small amount of clay can significantly improve the properties of the polymer. The polymeric matrices used in this work are two saturated polyesters ie polyethylene terephthalate (PET) and polyethylene naphthalate (PEN).The success of processing compatible blends, based on poly(ethylene terephthalate) (PET)/ poly(ethylene naphthalene) (PEN)/clay nanocomposites in one step by reactive melt extrusion is described. Untreated clay was first purified and functionalized ‘in situ’ with a compound based on an organic peroxide/ sulfur mixture and (tetramethylthiuram disulfide) as the activator for sulfur. The PET and PEN materials were first separately mixed in the molten state with functionalized clay. The PET/4 wt% clay and PEN/7.5 wt% clay compositions showed total exfoliation. These compositions, denoted nPET and nPEN, respectively, were used to prepare new n(PET/PEN) nanoblends in the same mixing batch. The n(PET/PEN) nanoblends were compared to neat PET/PEN blends. The blends and nanocomposites were characterized using various techniques. Microstructural and nanostructural properties were investigated. Fourier transform infrared spectroscopy (FTIR) results showed that the exfoliation of tetrahedral clay nanolayers is complete and the octahedral structure totally disappears. It was shown that total exfoliation, confirmed by wide angle X-ray scattering (WAXS) measurements, contributes to the enhancement of impact strength and tensile modulus. In addition, WAXS results indicated that all samples are amorphous. The differential scanning calorimetry (DSC) study indicated the occurrence of one glass transition temperature Tg, one crystallization temperature Tc and one melting temperature Tm for every composition. This was evidence that both PET/PEN and nPET/nPEN blends are compatible in the entire range of compositions. In addition, the nPET/nPEN blends showed lower Tc and higher Tm values than the corresponding neat PET/PEN blends. In conclusion, the results obtained indicate that n(PET/PEN) blends are different from the pure ones in nanostructure and physical behavior.

Keywords: blends, exfoliation, DRX, DSC, montmorillonite, nanocomposites, PEN, PET, plastograph, reactive melt-mixing

Procedia PDF Downloads 279

Authors: Oluyemi O. Awolusi, Abimbola M. Enitan, Sheena Kumari, Faizal Bux

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Nitrification is essential to biological processes designed to remove ammonia and/or total nitrogen. It removes the excess nitrogenous compound in wastewater which could be very toxic to the aquatic fauna or cause a serious imbalance of such aquatic ecosystem. Efficient nitrification is linked to an in-depth knowledge of the structure and dynamics of the nitrifying community structure within the wastewater treatment systems. In this study, molecular technique was employed for characterizing the microbial structure of activated sludge [ammonia oxidizing bacteria (AOB) and nitrite oxidizing bacteria (NOB)] in a municipal wastewater treatment with intention of linking it to the plant efficiency. PCR-based phylogenetic analysis was also carried out for. The average operating and environmental parameters, as well as specific nitrification rate of a plant, was investigated during the study. During the investigation, the average temperature was 23±1.5oC. Other operational parameters such as mixed liquor suspended solids and chemical oxygen demand inversely correlated with ammonia removal. The dissolved oxygen level in the plant was constantly lower than the optimum (between 0.24 and 1.267 mg/l) during this study. The plant was treating wastewater with the influent ammonia concentration of 31.69 and 24.47 mg/l. The influent flow rates (ML/day) was 96.81 during the period. The dominant nitrifiers include: Nitrosomonas spp. Nitrobacter spp. and Nitrospira spp. The AOB had a correlation with nitrification efficiency and temperature. This study shows that the specific ammonia oxidizing rate and the specific nitrate formation rates can serve as a good indicator of the plant overall nitrification performance.

Keywords: Ammonia monooxygenase α-subunit gene, amoA, ammonia-oxidizing bacteria, AOB, nitrite-oxidizing bacteria, NOB, specific nitrification rate

Procedia PDF Downloads 443

Authors: Manal Alhazmi, Artem Mishchenko

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A molecular fluids' behavior and interaction with other materials at the nanoscale is a complex process. Nanoscale fluids behave so differently than macroscale fluids and interact with other materials in unique ways. It is, therefore, feasible to understand the molecular behavior of H₂O in such two-dimensional nanoscale systems by studying (CaSO4-2H2O), commonly known as gypsum. In the present study, spectroscopic measurements on a 2D structure of exfoliated gypsum crystals are carried out by Raman and IR spectroscopy. An array of gypsum flakes with thicknesses ranging from 8nm to 100nm were observed and analyzed for their Raman and IR spectrum. Water molecules stretching modes spectra lines were also measured and observed in nanoscale gypsum flakes and compared with those of bulk crystals. CaSO4-2H2O crystals have Raman and infrared bands at 3341 cm-1 resulting from the weak hydrogen bonds between the water molecules. This internal vibration of water molecules, together with external vibrations with other atoms, are responsible for these bands. There is a shift of about 70 cm-1 In the peak position of thin flakes with respect to the bulk crystal, which is a result of the different atomic arrangement from bulk to thin flake on the nano scale. An additional peak was observed in Raman spectra around 2910-3137 cm⁻¹ in thin flakes but is missing in bulk crystal. This additional peak is attributed to a combined mode of water internal (stretching mode at 3394cm⁻¹) and external vibrations. In addition to Raman and infra- red analysis of gypsum 2D structure, electrical measurements were conducted to reveal the water molecules transport behavior in such systems. Electrical capacitance of the fabricated device is measured and found to be (0.0686 *10-12) F, and the calculated dielectric constant (ε) is (12.26).

Keywords: gypsum, infra-red spectroscopy, raman spectroscopy, H₂O behavior

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Authors: Edwin Cartledge, Jack Clark, Mazaher Molaei-Chalchooghi

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The mixing in the crystallization step of active pharmaceutical ingredient manufacturers was studied via advanced modeling tools to enable a successful scale-up. A virtual representation of the vessel was created, and computational fluid dynamics were used to simulate multiphase flow and, thus, the mixing environment within this vessel. The study identified a significant dead zone in the vessel underneath the impeller and found that increasing the impeller speed and power did not improve the mixing. A series of sensitivity analyses found that to improve mixing, the vessel had to be redesigned, and found that optimal mixing could be obtained by adding two extra cylindrical baffles. The same two baffles from the simulated environment were then constructed and added to the process vessel. By identifying these potential issues before starting the manufacture and modifying the vessel to ensure good mixing, this study mitigated a failed crystallization and potential batch disposal, which could have resulted in a significant loss of high-value material.

Keywords: active pharmaceutical ingredient, baffles, computational fluid dynamics, mixing, modelling

Procedia PDF Downloads 82

Authors: Hong Su, Qiuju Yan, Wei Du, En Hu, Zhaoyu Yang, Wei Zhang, Yusheng Li, Tao Tang, Wang yang, Shushan Zhao

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Osteoarthritis (OA) is a severe chronic inflammatory disease. As the main active component of Astragalus mongholicus Bunge, a classic traditional ethnic herb, calycosin exhibits anti-inflammatory action and its mechanism of exact targets for OA have yet to be determined. In this study, we established an anterior cruciate ligament transection (ACLT) mouse model. Mice were randomized to sham, OA, and calycosin groups. Cartilage synthesis markers type II collagen (Col-2) and SRY-Box Transcription Factor 9 (Sox-9) increased significantly after calycosin gavage. While cartilage matrix degradation index cyclooxygenase-2 (COX-2), phosphor-epidermal growth factor receptor (p-EGFR), and matrix metalloproteinase-9 (MMP9) expression were decreased. With the help of network pharmacology and molecular docking, these results were confirmed in chondrocyte ATDC5 cells. Our results indicated that the calycosin treatment significantly improved cartilage damage, this was probably attributed to reversing the imbalance between chondrocyte synthesis and catabolism.

Keywords: calycosin, osteoarthritis, network pharmacology, molecular docking, inflammatory, cyclooxygenase 2

Procedia PDF Downloads 79