Search results for: dissipative particle dynamics

Authors: S. Jamshidi, E. Feizi Ashtiani, M. Ardestani, A. Feizi Ashtiani

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Waste load allocation (WLA) strategies usually intend to find economical policies for water resource management. Water quality trading (WQT) is an approach that uses discharge permit market to reduce total environmental protection costs. This primarily requires assigning discharge limits known as total maximum daily loads (TMDLs). These are determined by monitoring organizations with respect to the receiving water quality and remediation capabilities. The purpose of this study is to compare two approaches of TMDL assignment for WQT policy in small catchment area of Haraz River, in north of Iran. At first, TMDLs are assigned uniformly for the whole point sources to keep the concentrations of BOD and dissolved oxygen (DO) at the standard level at checkpoint (terminus point). This was simply simulated and controlled by Qual2kw software. In the second scenario, TMDLs are assigned using multi objective particle swarm optimization (MOPSO) method in which the environmental violation at river basin and total treatment costs are minimized simultaneously. In both scenarios, the equity index and the WLA based on trading discharge permits (TDP) are calculated. The comparative results showed that using economically optimized TMDLs (2nd scenario) has slightly more cost savings rather than uniform TMDL approach (1st scenario). The former annually costs about 1 M$ while the latter is 1.15 M$. WQT can decrease these annual costs to 0.9 and 1.1 M$, respectively. In other word, these approaches may save 35 and 45% economically in comparison with command and control policy. It means that using multi objective decision support systems (DSS) may find more economical WLA, however its outcome is not necessarily significant in comparison with uniform TMDLs. This may be due to the similar impact factors of dischargers in small catchments. Conversely, using uniform TMDLs for WQT brings more equity that makes stakeholders not feel that much envious of difference between TMDL and WQT allocation. In addition, for this case, determination of TMDLs uniformly would be much easier for monitoring. Consequently, uniform TMDL for TDP market is recommended as a sustainable approach. However, economical TMDLs can be used for larger watersheds.

Keywords: waste load allocation (WLA), water quality trading (WQT), total maximum daily loads (TMDLs), Haraz River, multi objective particle swarm optimization (MOPSO), equity

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Authors: Henry Schwartz, Bogdan Iancu, Magnus Gustafsson, Johan Lilius

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The shipping sector generates significant amounts of carbon emissions on annual basis. The excess amount of carbon dioxide is harmful for both the environment and the society, and partly for that reason, there is acute interest to decrease the volume of anthropogenic carbon dioxide emissions in shipping. The usage of the existing cargo carrying capacity can be maximized, and the share of time used in actual transportation operations could be increased if the whole transportation and logistics chain was optimized with the aid of information sharing done through a centralized marketplace and an information-sharing platform. The outcome of this change would be decreased carbon dioxide emission volumes produced per each metric ton of cargo transported by a vessel. Cargo coordination is a platform under development that matches the need for waterborne transportation services with the ships that operate at a given moment in time. In this research, the transition towards adopting cargo coordination is modelled with system dynamics. The model encompasses the complex supply-demand relationships of ship operators and cargo owners. The built scenarios predict the pace at which different stakeholders start using the digitalized platform and by doing so reduce the amount of annual CO2 emissions generated. To improve the reliability of the results, various sensitivity analyses considering the pace of transition as well as the overall impact on the environment (carbon dioxide emissions per amount of cargo transported) are conducted. The results of the study can be used to support investors and politicians in decision making towards more environmentally sustainable solutions. In addition, the model provides concepts and ideas for a wider discussion considering the paths towards carbon neutral transportation.

Keywords: carbon dioxide emissions, energy efficiency, sustainable transportation, system dynamics

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Authors: W. Q. Wang, Y. Yin, D. B. Zou, T. P. Yu, J. M. Ouyang, F. Q. Shao

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High-energy-density state, i.e., matter and radiation at energy densities in excess of 10^11 J/m^3, is related to material, nuclear physics, astrophysics, and geophysics. Laser-driven particle beams are better suited to heat the matter as a trigger due to their unique properties of ultrashort duration and low emittance. Compared to X-ray and electron sources, it is easier to generate uniformly heated large-volume material for the proton and ion beams because of highly localized energy deposition. With the construction of state-of-art high power laser facilities, creating of extremely conditions of high-temperature and high-density in laboratories becomes possible. It has been demonstrated that on a picosecond time scale the solid density material can be isochorically heated to over 20 eV by the ultrafast proton beam generated from spherically shaped targets. For the above-mentioned technique, the proton energy density plays a crucial role in the formation of warm dense matter states. Recently, several methods have devoted to realize the focusing of the accelerated protons, involving externally exerted static-fields or specially designed targets interacting with a single or multi-pile laser pulses. In previous works, two co-propagating or opposite direction laser pulses are employed to strike a submicron plasma-shell. However, ultra-high pulse intensities, accurately temporal synchronization and undesirable transverse instabilities for a long time are still intractable for currently experimental implementations. A mechanism of the focusing of laser-driven proton beams from two-ion-species arched targets is investigated by multi-dimensional particle-in-cell simulations. When an intense linearly-polarized laser pulse impinges on the thin arched target, all electrons are completely evacuated, leading to a Coulomb-explosive electric-field mostly originated from the heavier carbon ions. The lighter protons in the moving reference frame by the ionic sound speed will be accelerated and effectively focused because of this radially isotropic field. At a 2.42×10^21 W/cm^2 laser intensity, a ballistic proton bunch with its energy-density as high as 2.15×10^17 J/m^3 is produced, and the highest proton energy and the focusing position agree well with that from the theory.

Keywords: Coulomb explosion, focusing, high-energy-density, ion acceleration

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Authors: Stephanie Ho

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This project utilizes principles derived from the Surrealist movement to prioritize creative and critical thinking in secondary English Language Arts (ELA). The implementation of Surrealist-style pedagogies within an ELA classroom will be rooted in critical, radical pedagogy, which addresses the injustices caused by economic-oriented educational systems. The use of critical pedagogy will enable the subversive artistic and political aims of Surrealism to be transmitted to a classroom context. Through aesthetic reading strategies, appreciative questioning and dialogue, students will actively critique the power dynamics which structure (and often restrict) their lives. Within the ELA domain, cost-effective approaches often replace the actual “arts” of ELA. This research will therefore explore how Surrealist-oriented pedagogies could restore imaginative freedom and deconstruct conceptual barriers (normative standards, curricular constraints, and status quo power relations) in secondary ELA. This research will also examine how Surrealism can be used as a political and pedagogical model to treat societal problems mirrored in ELA classrooms. The stakeholders are teachers, as they experience constant pressure within their practices. Similarly, students encounter rigorous, results-based pressures. These dynamics contribute to feelings of powerlessness, thus reinforcing a formulaic model of ELA. The ELA curriculum has potential to create laboratories for critical discussion and active movement towards social change. This proposed research strategy of Surrealist-oriented pedagogies could enable students to experiment with social issues and develop senses of agency and voice that reflect awareness of contemporary society while simultaneously building their ELA skills.

Keywords: arts-informed pedagogies, language arts, literature, surrealism

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Authors: Maria Lucília Borges

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This article presents the creation and design process of the "patchwork map" made for the project “Santo Amaro em Rede” (Santo Amaro on Web). The project was carried out in 2009 by SESC – SP – Brazil (Social Service for the Commerce of São Paulo) in partnership with Instituto Pólis. It is a mapping of socio-cultural dynamics of São Paulo’s South Zone and neighboring municipalities.

Keywords: affective map, cartography, São Paulo city, space, patchwork

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Authors: Tatyana Rybitskaya, Alexandr Starostenko, Kseniya Ryabchenko

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Collector ring (CR) of FAIR project is a large acceptance storage ring and field quality plays a major role in the magnet design. The CR will use normal conducting dipole magnets. There will be 24 H-type sector magnets with a maximum field value of 1.6 T. The integrated over the length of the magnet field quality as a function of radius is ∆B.l/B.l = ±1x10⁻⁴. Below 1.6 T the value ∆B.l/B.l can be higher with a linear approximation up to ±2.5x10⁻⁴ at the field level of 0.8 T. An iron-dominated magnet with required field quality is produced with standard technology as the quality is dominated by the yoke geometry.

Keywords: conventional magnet, iron yoke dipole, harmonic terms, particle accelerators

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Authors: Abimbola Mobolanle Adu, Marcus Tayo Akinlade

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This comprehensive study systematically dissects the intricate interplay between the removal of fuel subsidy and its multifaceted repercussions on Nigeria's educational system. Originating in the 1970s, the fuel subsidy policy initially conceived to curtail fuel costs and faced financial unsustainability. In 2023, President Bola Tinubu's administration announced its cessation. The resultant escalation in petroleum product prices precipitated challenges within the education sector, manifesting as heightened administrative costs, increased student fees, amplified dropout rates, and others. Employing a qualitative research methodology, grounded in Critical Theory, the study draws from diverse secondary sources and employs content analysis to unravel the intricate layers of this issue. Critical Theory provides a lens through which the power dynamics, socio-economic structures, and ideological influences shaping policy decisions can be critically examined, offering a deeper understanding of the multifaceted impact. Findings underscore the imperative for strategic interventions, advocating for investments in technology and the exploration of alternative energy sources. The paper concludes by emphasizing the pivotal role of education, advocating for nuanced policies to alleviate the impact on both private and public educational institutions. In essence, this research contributes nuanced insights into the labyrinthine dynamics between fuel subsidy policies and the educational sector, underscoring the exigency for meticulous interventions to fortify the nation's educational foundation.

Keywords: administration, education, fuel subsidy, policy, multilayered impact

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Authors: M. Derradji, W. B. Liu

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The current work discusses the effects of adding various types of ceramic fillers on the curing behavior, thermal, mechanical, anticorrosion, and UV shielding properties of the bisphenol-A based phthalonitrile resins. The effects of different ceramic filler contents and sizes as well as their surface treatments are also discussed in terms of their impact on the morphology and mechanisms of enhancement. The synergistic effect obtained by these combinations extends the use of the phthalonitrile resins to more exigent applications such as aerospace and military. The presented results reveal the significant advantages that can be obtained from the preparation of hybrid materials based on phthalonitrile resins and open the way for further research in the field.

Keywords: mechanical properties, particle reinforced composites, polymer matrix composites (PMCs), thermal properties

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Authors: Richard Wolfel, Amy Richmond

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Urban resilience and vulnerability are critical concepts in the modern city due to the increased sociocultural, political, economic, demographic, and environmental stressors that influence current urban dynamics. Urban scholars need help explaining urban resilience and vulnerability. First, cities are dominated by people, which is challenging to model, both from an explanatory and a predictive perspective. Second, urban regions are highly recursive in nature, meaning they not only influence human action, but the structures of cities are constantly changing due to human actions. As a result, explanatory frameworks must continuously evolve as humans influence and are influenced by the urban environment in which they operate. Finally, modern cities have populations, sociocultural characteristics, economic flows, and environmental impacts on order of magnitude well beyond the cities of the past. As a result, the frameworks that seek to explain the various functions of a city that influence urban resilience and vulnerability must address the complex adaptive nature of cities and the interaction of many distinct factors that influence resilience and vulnerability in the city. This project develops a taxonomy and framework for organizing and explaining urban vulnerability. The framework is built on a well-established political development model that includes six critical classes of urban dynamics: political presence, political legitimacy, political participation, identity, production, and allocation. In addition, the framework explores how environmental security and technology influence and are influenced by the six elements of political development. The framework aims to identify key tipping points in society that act as influential agents of urban vulnerability in a region. This will help analysts and scholars predict and explain the influence of both physical and human geographical stressors in a dense urban area.

Keywords: urban resilience, vulnerability, sociocultural stressors, political stressors

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Authors: Sara Fioretti

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During the Middle Bronze Age, southern Italy underwent a reorganisation of social structures where local cultures, such as the sub-Apennine and Nuragic, flourished and participated in maritime trade. This paper explores the socio-economic relationships, in both cross-cultural and potentially inter-regional settings, present within the archaeological repertoire of the southern Italian Late Bronze Age (LBA 1600 -1050 BCE). The emergence of economic relations within the connectivity of the regional settlements is explored through ceramic contexts found in the case studies Punta di Zambrone, Broglio di Trebisacce, and Nuraghe Antigori. This paper discusses the findings of a statistical and theoretical approach from an ongoing study in relation to the Mediterranean’s characterisation as a period dominated by Mycenaean influence. This study engages with a theoretical bricolage of Social Networks Entanglement, and Assertive Objects Theory to address the selective and assertive dynamics evident in the cross-cultural trade exchanges as well as consider inter-regional dynamics. Through this intersection of theory and statistical analysis, the case studies establish a small percentage of pottery as imported, whilst assertive productions have a relatively higher quantity. Overall, the majority still adheres to regional Italian traditions. Therefore, we can dissect the rhizomatic relationships cultivated by the Italian coasts and Mycenaeans and their roles within their networks through the intersection of theoretical and statistical analysis. This research offers a new perspective on the complex nature of the Late Bronze Age relational structures.

Keywords: late bronze age, mediterranean archaeology, exchanges and trade, frequency distribution of ceramic assemblages, social network theory, rhizomatic exchanges

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Authors: Adalberto Gregorio Back

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Historically, the Pinheiros River, which crosses the urban area of the largest South American metropolis, the city of São Paulo, has been the subject of several interventions involving different interests and multiple demands, including the implementation of road axes and industrial occupation in the city, following its floodplains. the dilution of sewers; generation of electricity, with the reversal of its waters to the Billings Dam; and urban drainage. These processes, together with the exclusionary and peripheral urban sprawl with high population density in the peripheries, result in difficulties for the collection and treatment of household sewage, which flow into the tributaries and the Pinheiros River itself. In the last 20 years, two separate projects have been undertaken to clean up its waters. The first one between 2001-2011 was the flotation system, aimed at cleaning the river in its own gutter with equipment installed near the Bilings Dam; and, more recently, from 2019 to 2022, the proposal to connect about 74 thousand dwellings to the sewage collection and treatment system, as well as to install treatment plants in the tributaries of Pinheiros where the connection to the system is impracticable, given the irregular occupations. The purpose of this paper is to make a comparative analysis on the dynamics of conflicts, interests and opportunities of coalitions between the actors involved in the two referred projects of pollution of the Pinheiros River. For this, we use the analysis of documents produced by the state government; as well as documents related to the legal disputes that occurred in the first attempt of decontamination involving the sanitation company; the Billings Dam management company interested in power generation; the city hall and regular and irregular dwellings not linked to the sanitation system.

Keywords: depollution of the Pinheiros River, interests groups, São Paulo, water energy nexus

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Authors: Amir Zeb, Shailima Rampogu, Minky Son, Ayoung Baek, Sang H. Yoon, Keun W. Lee

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Neurotoxic insults activate calpain, which in turn produces truncated p25 from p35. p25 forms hyperactivated Cdk5/p25 complex, and thereby induces severe neuropathological aberrations including hyperphosphorylated tau, neuroinflammation, apoptosis, and neuronal death. Inhibition of Cdk5/p25 complex alleviates aberrant phosphorylation of tau to mitigate AD pathology. PHA-793887 and Roscovitine have been investigated as selective inhibitors of Cdk5/p25 with IC50 values 5nM and 160nM, respectively, but their mechanistic studies remain unknown. Herein, computational simulations have explored the binding mode and interaction mechanism of PHA-793887 and Roscovitine with Cdk5/p25. Docking results suggested that PHA-793887 and Rsocovitine have occupied the ATP-binding site of Cdk5 and obtained highest docking (GOLD) score of 66.54 and 84.03, respectively. Furthermore, molecular dynamics (MD) simulation demonstrated that PHA-793887 and Roscovitine established stable RMSD of 1.09 Å and 1.48 Å with Cdk5/p25, respectively. Profiling of polar interactions suggested that each inhibitor formed hydrogen bonds (H-bond) with catalytic residues of Cdk5 and could remain stable throughout the molecular dynamics simulation. Additionally, binding free energy calculation by molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) suggested that PHA-793887 and Roscovitine had lowest binding free energies of -150.05 kJ/mol and -113.14 kJ/mol, respectively with Cdk5/p25. Free energy decomposition demonstrated that polar energy by H-bond between the Glu81 of Cdk5 and PHA-793887 is the essential factor to make PHA-793887 highly selective towards Cdk5/p25. Overall, this study provided substantial evidences to explore mechanistic interactions of the selective inhibitors of Cdk5/p25 and could be used as fundamental considerations in the development of structure-based selective inhibitors of Cdk5/p25.

Keywords: Cdk5/p25 inhibition, molecular modeling of Cdk5/p25, PHA-793887 and roscovitine, selective inhibition of Cdk5/p25

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

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

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

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Authors: R. S. Vikaash, S. Vinodh, T. S. Sai Prashanth

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Six sigma is a defect reduction strategy enabling modern organizations to achieve business prosperity. The practitioners are in need to select best six sigma project among the available alternatives to achieve customer satisfaction. In this circumstance, this article presents a study in which six sigma project selection is formulated as Multi-Criteria Decision-Making(MCDM) problem and the best project has been found using AHP. Five main governing criteria and 14 sub criteria are being formulated. The decision maker’s inputs were gathered and computations were performed. The project with the high values from the set of projects is selected as the best project. Based on calculations, Project “P1”is found to be the best and further deployment actions have been undertaken in the organization.

Keywords: six Sigma, project selection, MCDM, analytic hierarchy process, business prosperity

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Authors: Muhammad Zeeshan, Rabia Nazir, Lubna Tahir

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Low cost filter based on iron doped zeolite (Fe-Z) and pottery clay was developed for an effective and efficient treatment of the drinking water contaminated with microbes. Fe-Z was characterized using powder XRD, SEM and EDX and shown to have average particle size of 49 nm with spongy appearance. The simulated samples of water self-contaminated with six microbes (S. typhi, B. subtilus, E. coli, S. aures, K. pneumoniae, and P. aeruginosa) after treatment with Fe-Z indicated effective removal of all the microbes in less than 30 min. Equally good results were obtained when actual drinking water samples, totally unfit for human consumption, were treated with Fe-Z.

Keywords: iron doped zeolite, biological and chemical treatment, drinking water

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Authors: Lloyd G. Allred

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The distribution of velocities of particles in plasma is a well understood discipline of plasma physics. Boltzmann’s law and the Maxwell-Boltzmann distribution describe the distribution of velocity of a particle in plasma as a function of mass and temperature. Particles with the same mass tend to have the same velocity. By expressing the same law in terms of energy alone, the author obtains a distribution independent of mass. In summary, for particles in plasma, the energies tend to equalize, independent of the masses of the individual particles. For high-energy plasma, the original law predicts velocities greater than the speed of light. If one uses Einstein’s formula for energy (E=mc²), then a relativistic correction is not required.

Keywords: cosmology, EMP, plasma physics, relativity

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Authors: Zeinab Gharibi, B. Stoevesandt, J. Peinke

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Long term surface erosion of wind turbine blades, especially at the leading edge, impairs aerodynamic performance; therefore, lowers efficiency of the blades mostly in the high-speed rotor tip regions. Blade protection provides significant improvements in annual energy production, reduces costly downtime, and protects the integrity of the blades. However, this protection still influences the aerodynamic behavior, and broadband noise caused by interaction between the impinging turbulence and blade’s leading edge. This paper presents an extensive numerical aeroacoustics approach by investigating the sound power spectra of the eroded and coated NACA 64-618 wind turbine airfoil and evaluates aeroacoustics improvements after the protection procedure. Using computational fluid dynamics (CFD), different quasi 2D numerical grids were implemented and special attention was paid to the refinement of the boundary layers. The noise sources were captured and decoupled with acoustic propagation via the derived formulation of Curle’s analogy implemented in OpenFOAM. Therefore, the noise spectra were compared for clean, coated and eroded profiles in the range of chord-based Reynolds number (1.6e6 ≤ Re ≤ 11.5e6). Angle of attack was zero in all cases. Verifications were conducted for the clean profile using available experimental data. Sensitivity studies for the far-field were done on different observational positions. Furthermore, beamforming studies were done simulating an Archimedean spiral microphone array for far-field noise directivity patterns. Comparing the noise spectra of the coated and eroded geometries, results show that, coating clearly improves aerodynamic and acoustic performance of the eroded airfoil.

Keywords: computational fluid dynamics, computational aeroacoustics, leading edge, OpenFOAM

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Authors: Muhammad Asif ShakoorI, Maogang He, Aamir Shahzad

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Dusty (complex) plasmas contained micro-sized charged dust particles in addition to ions, electrons, and neutrals. It is typically low-temperature plasma and exists in a wide variety of physical systems. In this work, the effects of an external electric field on the diffusion coefficient and share viscosity are investigated through equilibrium molecular dynamics (EMD) simulations in three-dimensional (3D) strongly coupled (SC) dusty plasmas (DPs). The effects of constant and varying normalized electric field strength (E*) have been computed along with different combinations of plasma states on the diffusion of dust particles using EMD simulations. Diffusion coefficient (D) and share viscosity (η) along with varied system sizes, in the limit of varying E* values, is accounted for an appropriate range of plasma coupling (Γ) and screening strength (κ) parameters. At varying E* values, it is revealed that the 3D diffusion coefficient increases with increasing E* and κ; however, it decreases with an increase of Γ but within statistical limits. The share viscosity increases with increasing E*and Γ and decreases with increasing κ. New simulation results are outstanding that the combined effects of electric field and screening strengths give well-matched values of Dandη at low-intermediate to large Γ with varying small-intermediate to large N. The current EMD simulation outcomes under varying electric field strengths are in satisfactory well-matched with previous known simulation data of EMD simulations of the SC-DPs. It has been shown that the present EMD simulation data enlarged the range of E* strength up to 0.1 ≤ E*≤ 1.0 in order to find the linear range of the DPs system and to demonstrate the fundamental nature of electric field linearity of 3D SC-DPs.

Keywords: strongly coupled dusty plasma, diffusion coefficient, share viscosity, molecular dynamics simulation, electric field strength

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Authors: Van Tran Thi Thuy, Dukjoon Kim

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A series of pH- and thermosensitive poly(N-isopropyl acrylamide-co-acrylic acid) were synthesized by radical polymerization and grafted on poly succinimide backbones. The poly succinimide derivatives synthesized were coated on iron oxide magnetic nanoparticles for potential applications in drug delivery systems with theranostic and molecular imaging. The structure of polymer shell was confirmed by FT-IR, H-NMR spectroscopies. Its thermal behavior was tested by UV-Vis spectroscopy. The particle size and its distribution are measured by dynamic light scattering (DLS) and transmission electron microscope (TEM). The mean diameter of the core-shell structure is from 20 to 80 nm.

Keywords: magnetic, nano, PNIPAM, polysuccinimide

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Authors: Laura Isabel Guarin, Juliana Vargas, Philippe Chang

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The analysis and study of Open Channel flow dynamics for River applications has been based on flow modelling using discreet numerical models based on hydrodynamic equations. The overall spatial characteristics of rivers, i.e. its length to depth to width ratio generally allows one to correctly disregard processes occurring in the vertical or transverse dimensions thus imposing hydrostatic pressure conditions and considering solely a 1D flow model along the river length. Through a calibration process an accurate flow model may thus be developed allowing for channel study and extrapolation of various scenarios. The Magdalena River in Colombia is a large river basin draining the country from South to North with 1550 km with 0.0024 average slope and 275 average width across. The river displays high water level fluctuation and is characterized by a series of meanders. The city of La Dorada has been affected over the years by serious flooding in the rainy and dry seasons. As the meander is evolving at a steady pace repeated flooding has endangered a number of neighborhoods. This study has been undertaken in pro of correctly model flow characteristics of the river in this region in order to evaluate various scenarios and provide decision makers with erosion control measures options and a forecasting tool. Two field campaigns have been completed over the dry and rainy seasons including extensive topographical and channel survey using Topcon GR5 DGPS and River Surveyor ADCP. Also in order to characterize the erosion process occurring through the meander, extensive suspended and river bed samples were retrieved as well as soil perforation over the banks. Hence based on DEM ground digital mapping survey and field data a 2DH flow model was prepared using the Iber freeware based on the finite volume method in a non-structured mesh environment. The calibration process was carried out comparing available historical data of nearby hydrologic gauging station. Although the model was able to effectively predict overall flow processes in the region, its spatial characteristics and limitations related to pressure conditions did not allow for an accurate representation of erosion processes occurring over specific bank areas and dwellings. As such a significant helical flow has been observed through the meander. Furthermore, the rapidly changing channel cross section as a consequence of severe erosion has hindered the model’s ability to provide decision makers with a valid up to date planning tool.

Keywords: erosion, finite volume method, flow dynamics, flow modelling, meander

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Larry V. Aceres, Jesryl B. Paulite, Emelie M. Pelicano, J. B. Anciano, J. A. Esteban

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Enhancing the population of beneficial arthropods under less diverse agroecosystem is the most sought by many researchers and plant growers. This strategy was done through the establishment of pintoi peanut, Arachis pintoi as live mulch or cover crop in pummelo orchard of the University of Southeastern Philippines (USeP), Mabini, Compostela Valley Province, Philippines. This study was conducted to compare and compute population dynamics and diversity of beneficial arthropods in pummelo in with and without Arachis pintoi cover crop. Data collections were done for the 12-month period (from June 2013 to May 2014) at the pummelo orchard of USeP Mabini Campus, COMVAL Province, Philippines and data were analyzed using the Independent Samples T-Test to compare the effect of the presence and absence of Arachis pintoi on beneficial arthropods incidence in pummelo orchard. Moreover, diversity and family richness analyses were computed using the Margalef’s diversity index for family richness; the Shannon index of general diversity and the evenness index; and the Simpson index of dominance. Results revealed numerically and statistically higher density of important beneficial arthropods such as microhymenopterans, macrohymenopterans, spiders, tachinid flies and ground beetles were recorded in pummelo orchard with Arachis pintoi than from without Arachis pintoi cover crop for the 12-month observation period. Further, the result of the study revealed the high family richness and diversity index with more or less even distribution of individuals within the family and low dominance index were documented in pummelo with Arachis pintoi cover crop than from pummelo without Arachis pintoi cover crop. The study revealed that planting A. pintoi in pummelo orchard could enhance natural enemy populations.

Keywords: Arachis pintoi, cover crop, beneficial arthropods, pummelo

Procedia PDF Downloads 319

Authors: Elshymaa A. Abdelnaby, Amal M. Abo El-Maaty

Abstract:

This study aimed to investigate dynamics of dominant and subordinate follicles change in dimensions, vascularity and angiogenic hormones after completing deviation till ovulation. Five cyclic mares were subjected to daily blood sampling and rectal Doppler ultrasonographic examination along two estrous cycles. Using electronic calipers, three diameters were recorded for each follicle to estimate area and volume. Leptin, Insulin-like growth factor-I (IGF-1), nitric oxide (NO) and estradiol (E2) were measured. Area of color- and power- Doppler modes with area and circumference of the first (preovulatory) and subordinate follicles were measured in pixels. Follicles were classified into F1O (preovulatory), F2O (subordinate), F3O (third ovulatory) on the dominant ovary and F1C (first contra) and F2C (second contra) on the contralateral ovary. Days before ovulation significantly (P < 0.0001) affected diameter, circumference, area, volume, area/pixel and antrum area of the preovulatory follicle. With the increase of diameter, area, volume area/pixel, antrum area/pixel and circumference of F1O, those of all subordinates were decreasing. The blue blood flow area, power and power minus red blood flow area of F1O increased from day -6 till day of ovulation (day 0), but red blood flow area significantly decreased. F1O had the lowest percent of colored pixels and percent of the colored pixels without antrum. Estradiol and leptin increased from day -6 till day 0 but IGF-1 decreased till day -1 but NO achieved a peak on day -3 then decreased till day 0. In conclusion, antrum growth, blood flow and angiogenic hormones play a role in maturation and ovulation of the dominant follicle in mares.

Keywords: angiogenic hormones, blood flow, mare, preovulatory follicle

Procedia PDF Downloads 307

Authors: Hiroyuki Aoki, Toru Asada, Tomomi Tanii

Abstract:

The properties of a spin-cast film of a polymer material are different from those in the bulk material because the polymer chains are frozen in an un-equilibrium state due to the rapid evaporation of the solvent. However, there has been little information on the un-equilibrated conformation and dynamics in a spin-cast film at the single chain level. The real-space observation of individual chains would provide direct information to discuss the morphology and dynamics of single polymer chains. The recent development of super-resolution fluorescence microscopy methods allows the conformational analysis of single polymer chain. In the current study, the conformation of a polymer chain in a spin-cast film by the super-resolution microscopy. Poly(methyl methacrylate) (PMMA) with the molecular weight of 2.2 x 10^6 was spin-cast onto a glass substrate from toluene and chloroform. For the super-resolution fluorescence imaging, a small amount of the PMMA labeled by rhodamine spiroamide dye was added. The radius of gyration (Rg) was evaluated from the super-resolution fluorescence image of each PMMA chain. The mean-square-root of Rg was 48.7 and 54.0 nm in the spin-cast films prepared from the toluene and chloroform solutions, respectively. On the other hand, the chain dimension in a bulk state (a thermally annealed 10- μm-thick sample) was observed to be 43.1 nm. This indicates that the PMMA chain in the spin-cast film takes an expanded conformation compared to the unperturbed chain and that the chain dimension is dependent on the solvent quality. In a good solvent, the PMMA chain has an expanded conformation by the excluded volume effect. The polymer chain is frozen before the relaxation from an un-equilibrated expanded conformation to an unperturbed one by the rapid solvent evaporation.

Keywords: chain conformation, polymer thin film, spin-coating, super-resolution optical microscopy

Procedia PDF Downloads 281

Authors: Sumayya S.

Abstract:

Making cities adaptive and inclusive is one among the inherent goal and challenge for contemporary cities. This is a serious concern when the urban transformations occur in varying magnitude due to visible and invisible factors. One type of visibly invisible factor is ecommerce and its expanding operation that is understood to cause changes to the conventional spatial structure positively and negatively. With the continued growth in e-commerce activities and its future potential, market analysts, media, and even retailers have questioned the importance of a future presence of traditional Brick-and-mortar stores in cities as a critical element, with some even referring to the repeated announcement of the closure of some store chains as the end of the online shopping era. Essentially this raises the question of how adaptive and inclusive the cities are to the dynamics of transformative changes that are often unseen. People have become more comfortable with seating inside and door delivery systems, and this increased change in usage of public spaces, especially the commercial corridors. Through this research helped in presetting a new approach for planning and designing commercial activities centers and also presents the impact of ecommerce on the urban fabric, such as division and fragmentation of space, showroom syndrome, reconceptualization of space, etc., in a critical way. The changes are understood by analyzing the e-commerce logistic process. Based on the inferences reach at the conclusion for the need of an integrated approach in the field of planning and designing of public spaces for the sustainable omnichannel retailing. This study was carried out with the following objectives Monitoring the impact of e commerce on the traditional shopping space. Explore the new challenges and opportunities faced by the urban form. Explore how adaptive and inclusive our cities are to the dynamics of transformative changes caused by ecommerce.

Keywords: E-commerce, shopping streets, online environment, offline environment, shopping factors

Procedia PDF Downloads 82

Authors: Shi-Bo Feng, Sheng-Jie Zhang, Jin Zhou

Abstract:

The relationship between microbial diversity and algal bloom has received considerable attention for decades. Microbes undoubtedly affect annual bloom events and impact the physiology of both partners, as well as shape ecosystem diversity. However, knowledge about interactions and network correlations among broader-spectrum microbes that lead to the dynamics in a complete bloom cycle are limited. In this study, pyrosequencing and network approaches simultaneously assessed the associate patterns among bacteria, archaea, and microeukaryotes in surface water and sediments in response to a natural dinoflagellate (Alexandrium sp.) bloom. In surface water, among the bacterial community, Gamma-Proteobacteria and Bacteroidetes dominated in the initial bloom stage, while Alpha-Proteobacteria, Cyanobacteria, and Actinobacteria become the most abundant taxa during the post-stage. In the archaea biosphere, it clustered predominantly with Methanogenic members in the early pre-bloom period while the majority of species identified in the later-bloom stage were ammonia-oxidizing archaea and Halobacteriales. In eukaryotes, dinoflagellate (Alexandrium sp.) was dominated in the onset stage, whereas multiply species (such as microzooplankton, diatom, green algae, and rotifera) coexistence in bloom collapse stag. In sediments, the microbial species biomass and richness are much higher than the water body. Only Flavobacteriales and Rhodobacterales showed a slight response to bloom stages. Unlike the bacteria, there are small fluctuations of archaeal and eukaryotic structure in the sediment. The network analyses among the inter-specific associations show that bacteria (Alteromonadaceae, Oceanospirillaceae, Cryomorphaceae, and Piscirickettsiaceae) and some zooplankton (Mediophyceae, Mamiellophyceae, Dictyochophyceae and Trebouxiophyceae) have a stronger impact on the structuring of phytoplankton communities than archaeal effects. The changes in population were also significantly shaped by water temperature and substrate availability (N & P resources). The results suggest that clades are specialized at different time-periods and that the pre-bloom succession was mainly a bottom-up controlled, and late-bloom period was controlled by top-down patterns. Additionally, phytoplankton and prokaryotic communities correlated better with each other, which indicate interactions among microorganisms are critical in controlling plankton dynamics and fates. Our results supplied a wider view (temporal and spatial scales) to understand the microbial ecological responses and their network association during algal blooming. It gives us a potential multidisciplinary explanation for algal-microbe interaction and helps us beyond the traditional view linked to patterns of algal bloom initiation, development, decline, and biogeochemistry.

Keywords: microbial community, harmful algal bloom, ecological process, network

Procedia PDF Downloads 111

Authors: Mehdi Ketabchi, Shamsollah Alijanlou

Abstract:

The flue gas from fossil fuels combustion contains harmful pollutants dangerous for human health and the environment. One of the air pollution control methods to restrict the emission of these pollutants is based on using the nanoparticle in the adsorption process. In the present research gamma, Nano-alumina particle is added to Polyacrylonitrile (PAN) polymer through simple loading method and the adsorption capacity of the wet spun fiber is investigated. The results of exposure the fiber to the acid gasses including SO2, CO, NO2, NO and CO2 show the noticeable increase of gas adsorption capacity on fiber contains nanoparticle. The research has been conducted in Acrylic II Plant of Polyacryl Iran Corporation.

Keywords: acrylic fiber, adsorbent, wet spun, nano gamma alumina

Procedia PDF Downloads 309

Authors: Sivapan Choo-In

Abstract:

The main objective of this study was investigate particulate matter concentration on main and secondary roadside in urban area. And studied on the concentration of some heavy metal including lead (Pb), zinc (Zn), copper (Cu) and cadmium (Cd) in particulate matter in Bangkok area. The averaged particle concentration for main roadside are higher than secondary roadside. The particulate matter less than 10 micron concentration contribute the majority of the Total Suspended Particulate for main road and zinc concentration were higher than copper and lead for both site.

Keywords: air pollution, air quality, polution, monitoring

Procedia PDF Downloads 321

Authors: Matt Vellkorn, Mara Sarinski

Abstract:

The field of advanced diagnostics is a very rapidly changing one. A new technology that has not been fully used yet are resistotrons. A resistotron is a physical device thatis used to detect the presence of low energy alpha particles. It has been used for many years in nuclear physics as an alpha particle detector. Since they are used in nuclear physics, they have to be accurate. They have to be able to differentiate between alpha particles and other types of radiation. The resistotrons are primarily used for safety. They are used in areas where people or animals can get exposed to radiation. A typical example is in the treatment of nuclear waste. As it is with any nuclear physics instrument, a resistotron has to be very accurate and reliable. In the past, the instrument was very expensive because they were made out of copper. Today, they are made out of brass. The main difference is that brass is much less expensive than copper.

Keywords: biosensors, resistotrons, biophysics, diagnostics

Procedia PDF Downloads 117

Authors: Foo Shen Hwang, Thomas Confrey, Stephen Scully, Barry Flannery

Abstract:

Thermal characterization plays an important role in battery pack design. Lithium-ion batteries have to be maintained between 15-35 °C to operate optimally. Heat is generated (Q) internally within the batteries during both the charging and discharging phases. This can be quantified using several standard methods. The most common method of calculating the batteries heat generation is through the addition of both the joule heating effects and the entropic changes across the battery. In addition, such values can be derived by identifying the open-circuit voltage (OCV), nominal voltage (V), operating current (I), battery temperature (T) and the rate of change of the open-circuit voltage in relation to temperature (dOCV/dT). This paper focuses on experimental characterization and comparative modelling of the heat generation rate (Q) across several current discharge rates (0.5C, 1C, and 1.5C) of a 18650 cell. The analysis is conducted utilizing several non-linear mathematical functions methods, including polynomial, exponential, and power models. Parameter fitting is carried out over the respective function orders; polynomial (n = 3~7), exponential (n = 2) and power function. The generated parameter fitting functions are then used as heat source functions in a 3-D computational fluid dynamics (CFD) solver under natural convection conditions. Generated temperature profiles are analyzed for errors based on experimental discharge tests, conducted at standard room temperature (25°C). Initial experimental results display low deviation between both experimental and CFD temperature plots. As such, the heat generation function formulated could be easier utilized for larger battery applications than other methods available.

Keywords: computational fluid dynamics, curve fitting, lithium-ion battery, voltage drop

Procedia PDF Downloads 91