Search results for: computational experiment

Authors: Erika Yamaguchi, Sirawadee Arunyanrt, Shunichi Ohmori, Kazuho Yoshimoto

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In this paper, we suggest a simulation tool to make a decision of monthly production planning for maximizing a profit of Specialty store retailer of Private label Apparel (SPA) firms. Most of SPA firms are fabless and make outsourcing deals for productions with factories of their subcontractors. Every month, SPA firms make a booking for production lines and manpower in the factories. The booking is conducted a few months in advance based on a demand prediction and a monthly production planning at that time. However, the demand prediction is updated month by month, and the monthly production planning would change to meet the latest demand prediction. Then, SPA firms have to change the capacities initially booked within a certain range to suit to the monthly production planning. The booking system is called “capacity-booking”. These days, though it is an issue for SPA firms to make precise monthly production planning, many firms are still conducting the production planning by empirical rules. In addition, it is also a challenge for SPA firms to match their products and factories with considering their demand predictabilities and regulation abilities. In this paper, we suggest a model for considering these two issues. An objective is to maximize a total profit of certain periods, which is sales minus costs of production, inventory, and capacity-booking penalty. To make a better monthly production planning at SPA firms, these points should be considered: demand predictabilities by random trends, previous and next month’s production planning of the target month, and regulation abilities of the capacity-booking. To decide matching products and factories for outsourcing, it is important to consider seasonality, volume, and predictability of each product, production possibility, size, and regulation ability of each factory. SPA firms have to consider these constructions and decide orders with several factories per one product. We modeled these issues as a linear programming. To validate the model, an example of several computational experiments with a SPA firm is presented. We suppose four typical product groups: basic, seasonal (Spring / Summer), seasonal (Fall / Winter), and spot product. As a result of the experiments, a monthly production planning was provided. In the planning, demand predictabilities from random trend are reduced by producing products which are different product types. Moreover, priorities to produce are given to high-margin products. In conclusion, we developed a simulation tool to make a decision of monthly production planning which is useful when the production planning is set every month. We considered the features of capacity-booking, and matching of products and factories which have different features and conditions.

Keywords: capacity-booking, SPA, monthly production planning, linear programming

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Authors: Marielle Leijten, Catherine Meulemans, Sven De Maeyer, Luuk Van Waes

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For the diagnosis of Alzheimer's disease (AD), a large variety of neuropsychological tests are available. In some of these tests, linguistic processing - both oral and written - is an important factor. Language disturbances might serve as a strong indicator for an underlying neurodegenerative disorder like AD. However, the current diagnostic instruments for language assessment mainly focus on product measures, such as text length or number of errors, ignoring the importance of the process that leads to written or spoken language production. In this study, it is our aim to describe and test differences between cognitive and impaired elderly on the basis of a selection of writing process variables (inter- and intrapersonal characteristics). These process variables are mainly related to pause times, because the number, length, and location of pauses have proven to be an important indicator of the cognitive complexity of a process. Method: Participants that were enrolled in our research were chosen on the basis of a number of basic criteria necessary to collect reliable writing process data. Furthermore, we opted to match the thirteen cognitively impaired patients (8 MCI and 5 AD) with thirteen cognitively healthy elderly. At the start of the experiment, participants were each given a number of tests, such as the Mini-Mental State Examination test (MMSE), the Geriatric Depression Scale (GDS), the forward and backward digit span and the Edinburgh Handedness Inventory (EHI). Also, a questionnaire was used to collect socio-demographic information (age, gender, eduction) of the subjects as well as more details on their level of computer literacy. The tests and questionnaire were followed by two typing tasks and two picture description tasks. For the typing tasks participants had to copy (type) characters, words and sentences from a screen, whereas the picture description tasks each consisted of an image they had to describe in a few sentences. Both the typing and the picture description tasks were logged with Inputlog, a keystroke logging tool that allows us to log and time stamp keystroke activity to reconstruct and describe text production processes. The main rationale behind keystroke logging is that writing fluency and flow reveal traces of the underlying cognitive processes. This explains the analytical focus on pause (length, number, distribution, location, etc.) and revision (number, type, operation, embeddedness, location, etc.) characteristics. As in speech, pause times are seen as indexical of cognitive effort. Results. Preliminary analysis already showed some promising results concerning pause times before, within and after words. For all variables, mixed effects models were used that included participants as a random effect and MMSE scores, GDS scores and word categories (such as determiners and nouns) as a fixed effect. For pause times before and after words cognitively impaired patients paused longer than healthy elderly. These variables did not show an interaction effect between the group participants (cognitively impaired or healthy elderly) belonged to and word categories. However, pause times within words did show an interaction effect, which indicates pause times within certain word categories differ significantly between patients and healthy elderly.

Keywords: Alzheimer's disease, keystroke logging, matching, writing process

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Authors: Ciara Pienaar, J. W. Odendaal, J. Joubert, J. C. Smit

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Radar cross section (RCS) of dielectric objects play an important role in many applications, such as low observability technology development, drone detection, and monitoring as well as coastal surveillance. Various materials are used to construct the targets of interest such as metal, wood, composite materials, radar absorbent materials, and other dielectrics. Since simulated datasets are increasingly being used to supplement infield measurements, as it is more cost effective and a larger variety of targets can be simulated, it is important to have a high level of confidence in the predicted results. Confidence can be attained through validation. Various computational electromagnetic (CEM) methods are capable of predicting the RCS of dielectric targets. This study will extend previous studies by validating full-wave and asymptotic RCS simulations of dielectric targets with measured data. The paper will provide measured RCS data of a number of canonical dielectric targets exhibiting different material properties. As stated previously, these measurements are used to validate numerous CEM methods. The dielectric properties are accurately characterized to reduce the uncertainties in the simulations. Finally, an analysis of the sensitivity of oblique and normal incidence scattering predictions to material characteristics is also presented. In this paper, the ability of several CEM methods, including method of moments (MoM), and physical optics (PO), to calculate the RCS of dielectrics were validated with measured data. A few dielectrics, exhibiting different material properties, were selected and several canonical targets, such as flat plates and cylinders, were manufactured. The RCS of these dielectric targets were measured in a compact range at the University of Pretoria, South Africa, over a frequency range of 2 to 18 GHz and a 360° azimuth angle sweep. This study also investigated the effect of slight variations in the material properties on the calculated RCS results, by varying the material properties within a realistic tolerance range and comparing the calculated RCS results. Interesting measured and simulated results have been obtained. Large discrepancies were observed between the different methods as well as the measured data. It was also observed that the accuracy of the RCS data of the dielectrics can be frequency and angle dependent. The simulated RCS for some of these materials also exhibit high sensitivity to variations in the material properties. Comparison graphs between the measured and simulation RCS datasets will be presented and the validation thereof will be discussed. Finally, the effect that small tolerances in the material properties have on the calculated RCS results will be shown. Thus the importance of accurate dielectric material properties for validation purposes will be discussed.

Keywords: asymptotic, CEM, dielectric scattering, full-wave, measurements, radar cross section, validation

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Authors: M. Bonello, D. Micallef, S. P. Borg

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Driven by increased comfort standards, but at the same time high energy consciousness, energy-efficient space cooling has become an essential aspect of building design. Its aims are simple, aiming at providing satisfactory thermal comfort for individuals in an interior space using low energy consumption cooling systems. In this context, evaporative cooling is both an energy-efficient and an eco-friendly cooling process. In the past two decades, several academic studies have been performed to determine the resulting thermal comfort produced by an evaporative cooling system, including studies on temperature profiles, air speed profiles, effect of clothing and personnel activity. To the best knowledge of the authors, no studies have yet considered the analysis of relative humidity (RH) profiles in a space cooled using evaporative cooling. Such a study will determine the effect of different humidity levels on a person's thermal comfort and aid in the consequent improvement designs of such future systems. Under this premise, the research objective is to characterise the resulting different RH profiles in a chamber micro-climate using the evaporative cooling system in which the inlet air speed, temperature and humidity content are varied. The chamber shall be modelled using Computational Fluid Dynamics (CFD) in ANSYS Fluent. Relative humidity shall be modelled using a species transport model while the k-ε RNG formulation is the proposed turbulence model that is to be used. The model shall be validated with measurements taken using an identical test chamber in which tests are to be conducted under the different inlet conditions mentioned above, followed by the verification of the model's mesh and time step. The verified and validated model will then be used to simulate other inlet conditions which would be impractical to conduct in the actual chamber. More details of the modelling and experimental approach will be provided in the full paper The main conclusions from this work are two-fold: the micro-climatic relative humidity spatial distribution within the room is important to consider in the context of investigating comfort at occupant level; and the investigation of a human being's thermal comfort (based on Predicted Mean Vote – Predicted Percentage Dissatisfied [PMV-PPD] values) and its variation with different locations of relative humidity values. The study provides the necessary groundwork for investigating the micro-climatic RH conditions of environments cooled using evaporative cooling. Future work may also target the analysis of ways in which evaporative cooling systems may be improved to better the thermal comfort of human beings, specifically relating to the humidity content around a sedentary person.

Keywords: chamber micro-climate, evaporative cooling, relative humidity, thermal comfort

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Authors: M. Khorshed Alam, H. Takaba

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The catalytic properties of metal usually change by intermixturing with another metal in polymer electrolyte fuel cells. Pt-Ru alloy is one of the much-talked used alloy to enhance the CO oxidation. In this work, we have investigated the CO coverage on the Pt2Ru3 nanoparticle with different atomic conformation of Pt and Ru using a combination of material informatics with computational chemistry. Density functional theory (DFT) calculations used to describe the adsorption strength of CO and H with different conformation of Pt Ru ratio in the Pt2Ru3 slab surface. Then through the Monte Carlo (MC) simulations we examined the segregation behaviour of Pt as a function of surface atom ratio, subsurface atom ratio, particle size of the Pt2Ru3 nanoparticle. We have constructed a regression equation so as to reproduce the results of DFT only from the structural descriptors. Descriptors were selected for the regression equation; xa-b indicates the number of bonds between targeted atom a and neighboring atom b in the same layer (a,b = Pt or Ru). Terms of xa-H2 and xa-CO represent the number of atoms a binding H2 and CO molecules, respectively. xa-S is the number of atom a on the surface. xa-b- is the number of bonds between atom a and neighboring atom b located outside the layer. The surface segregation in the alloying nanoparticles is influenced by their component elements, composition, crystal lattice, shape, size, nature of the adsorbents and its pressure, temperature etc. Simulations were performed on different size (2.0 nm, 3.0 nm) of nanoparticle that were mixing of Pt and Ru atoms in different conformation considering of temperature range 333K. In addition to the Pt2Ru3 alloy we also considered pure Pt and Ru nanoparticle to make comparison of surface coverage by adsorbates (H2, CO). Hence, we assumed the pure and Pt-Ru alloy nanoparticles have an fcc crystal structures as well as a cubo-octahedron shape, which is bounded by (111) and (100) facets. Simulations were performed up to 50 million MC steps. From the results of MC, in the presence of gases (H2, CO), the surfaces are occupied by the gas molecules. In the equilibrium structure the coverage of H and CO as a function of the nature of surface atoms. In the initial structure, the Pt/Ru ratios on the surfaces for different cluster sizes were in range of 0.50 - 0.95. MC simulation was employed when the partial pressure of H2 (PH2) and CO (PCO) were 70 kPa and 100-500 ppm, respectively. The Pt/Ru ratios decrease as the increase in the CO concentration, without little exception only for small nanoparticle. The adsorption strength of CO on the Ru site is higher than the Pt site that would be one of the reason for decreasing the Pt/Ru ratio on the surface. Therefore, our study identifies that controlling the nanoparticle size, composition, conformation of alloying atoms, concentration and chemical potential of adsorbates have impact on the steadiness of nanoparticle alloys which ultimately and also overall catalytic performance during the operations.

Keywords: anode catalysts, fuel cells, material informatics, Monte Carlo

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Authors: Ameni Mejri, Moufida Hajjaj, Salem Hasnaoui, Ridha Bouallegue

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The technology advances have most lately made the millimeter wave (mmWave) communication possible. Due to the huge amount of spectrum that is available in MmWave frequency bands, this promising candidate is considered as a key technology for the deployment of 5G cellular networks. In order to enhance system capacity and achieve spectral efficiency, very large antenna arrays are employed at mmWave systems by exploiting array gain. However, it has been shown that conventional beamforming strategies are not suitable for mmWave hardware implementation. Therefore, new features are required for mmWave cellular applications. Unlike traditional multiple-input-multiple-output (MIMO) systems for which only digital precoders are essential to accomplish precoding, MIMO technology seems to be different at mmWave because of digital precoding limitations. Moreover, precoding implements a greater number of radio frequency (RF) chains supporting more signal mixers and analog-to-digital converters. As RF chain cost and power consumption is increasing, we need to resort to another alternative. Although the hybrid precoding architecture has been regarded as the best solution based on a combination between a baseband precoder and an RF precoder, we still do not get the optimal design of hybrid precoders. According to the mapping strategies from RF chains to the different antenna elements, there are two main categories of hybrid precoding architecture. Given as a hybrid precoding sub-array architecture, the partially-connected structure reduces hardware complexity by using a less number of phase shifters, whereas it sacrifices some beamforming gain. In this paper, we treat the hybrid precoder design in mmWave MIMO systems as a problem of matrix factorization. Thus, we adopt the alternating minimization principle in order to solve the design problem. Further, we present our proposed algorithm for the partially-connected structure, which is based on the iterative hard thresholding method. Through simulation results, we show that our hybrid precoding algorithm provides significant performance gains over existing algorithms. We also show that the proposed approach reduces significantly the computational complexity. Furthermore, valuable design insights are provided when we use the proposed algorithm to make simulation comparisons between the hybrid precoding partially-connected structure and the fully-connected structure.

Keywords: alternating minimization, hybrid precoding, iterative hard thresholding, low-complexity, millimeter wave communication, partially-connected structure

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Authors: Shing-Cheng Chang, Cheng-Hao Yang, Wen-Sheng Chang, Chih-Chia Lin, Chun-Han Li

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The solid oxide fuel cell (SOFC) is a promising green technology which can achieve a high electrical efficiency. Due to the high operating temperature of SOFC stack, the off-gases at high temperature from anode and cathode outlets are introduced into an afterburner to convert the chemical energy into thermal energy by combustion. The heat is recovered to preheat the fresh air and fuel gases before they pass through the stack during the SOFC power generation system operation. For an afterburner of the SOFC system, the temperature control with a good thermal uniformity is important. A burner with a well-designed geometry usually can achieve a satisfactory performance. To design an afterburner for an SOFC system, the computational fluid dynamics (CFD) simulation is adoptable. In this paper, the hydrogen combustion characteristics in an afterburner with simple geometry are studied by using CFD. The burner is constructed by a cylinder chamber with the configuration of a fuel gas inlet, an air inlet, and an exhaust outlet. The flow field and temperature distributions inside the afterburner under different fuel and air flow rates are analyzed. To improve the temperature uniformity of the afterburner during the SOFC system operation, the flow paths of anode/cathode off-gases are varied by changing the positions of fuels and air inlet channel to improve the heat and flow field synergy in the burner furnace. Because the air flow rate is much larger than the fuel gas, the flow structure and heat transfer in the afterburner is dominated by the air flow path. The present work studied the effects of fluid flow structures on the combustion characteristics of an SOFC afterburner by three simulation models with a cylindrical combustion chamber and a tapered outlet. All walls in the afterburner are assumed to be no-slip and adiabatic. In each case, two set of parameters are simulated to study the transport phenomena of hydrogen combustion. The equivalence ratios are in the range of 0.08 to 0.1. Finally, the pattern factor for the simulation cases is calculated to investigate the effect of gas inlet locations on the temperature uniformity of the SOFC afterburner. The results show that the temperature uniformity of the exhaust gas can be improved by simply adjusting the position of the gas inlet. The field synergy analysis indicates the design of the fluid flow paths should be in the way that can significantly contribute to the heat transfer, i.e. the field synergy angle should be as small as possible. In the study cases, the averaged synergy angle of the burner is about 85̊, 84̊, and 81̊ respectively.

Keywords: afterburner, combustion, field synergy, solid oxide fuel cell

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Authors: Matthew E. Potter, Daniel J. Stewart, Lindsay M. Armstrong, Pier J. A. Sazio, Robert R. Raja

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Rising CO₂ levels in the atmosphere means that CO₂ is a highly desirable feedstock. This requires specific catalysts to be designed to activate this inert molecule, combining a catalytic site tailored for CO₂ transformations with a support that can readily adsorb CO₂. Metal organic frameworks (MOFs) are regularly used as CO₂ sorbents. The organic nature of the linker molecules, connecting the metal nodes, offers many post-synthesis modifications to introduce catalytic active sites into the frameworks. However, the metal nodes may be coordinatively unsaturated, allowing them to bind to organic moieties. Imidazoles have shown promise catalyzing the formation of cyclic carbonates from epoxides with CO₂. Typically, this synthesis route employs toxic reagents such as phosgene, liberating HCl. Therefore an alternative route with CO₂ is highly appealing. In this work we design active sites for CO₂ activation, by tethering substituted-imidazole organocatalytic species to the available Cr3+ metal nodes of a Cr-MIL-101 MOF, for the first time, to create a tailored species for carbon capture utilization applications. Our tailored design strategy combining a CO₂ sorbent, Cr-MIL-101, with an anchored imidazole results in a highly active and selective multifunctional catalyst, achieving turnover frequencies of over 750 hr-1. These findings demonstrate the synergy between the MOF framework and imidazoles for CO₂ utilization applications. Further, the effect of substrate variation has been explored yielding mechanistic insights into this process. Through characterization, we show that the structural and compositional integrity of the Cr-MIL-101 has been preserved on functionalizing the imidazoles. Further, we show the binding of the imidazoles to the Cr3+ metal nodes. This can be seen through our EPR study, where the distortion of the Cr3+ on binding to the imidazole shows the CO₂ binding site is close to the active imidazole. This has a synergistic effect, improving catalytic performance. We believe the combination of MOF support and organocatalyst allows many possibilities to generate new multifunctional catalysts for CO₂ utilisation. In conclusion, we have validated our design procedure, combining a known CO₂ sorbent, with an active imidazole species to create a unique tailored multifunctional catalyst for CO₂ utilization. This species achieves high activity and selectivity for the formation of cyclic carbonates and offers a sustainable alternative to traditional synthesis methods. This work represents a unique design strategy for CO₂ utilization while offering exciting possibilities for further work in characterization, computational modelling, and post-synthesis modification.

Keywords: carbonate, catalysis, MOF, utilisation

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Authors: F. Ghani, T. S. O’Donovan

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Today, the global solar thermal market is dominated by two collector types; the flat plate and evacuated tube collector. With regards to the number of installations worldwide, the evacuated tube collector is the dominant variant primarily due to the Chinese market but the flat plate collector dominates both the Australian and European markets. The market share of the evacuated tube collector is, however, growing in Australia due to a common belief that this collector type is ‘more efficient’ and, therefore, the better choice for hot water applications. In this study, we investigate this issue further to assess the validity of this statement. This was achieved by methodically comparing the performance and economics of several solar thermal systems comprising of; a low-performance flat plate collector, a high-performance flat collector, and an evacuated tube collector coupled with a storage tank and pump. All systems were simulated using the commercial software package Polysun for four climate zones in Australia to take into account different weather profiles in the study and subjected to a thermal load equivalent to a household comprising of four people. Our study revealed that the energy savings and payback periods varied significantly for systems operating under specific environmental conditions. Solar fractions ranged between 58 and 100 per cent, while payback periods range between 3.8 and 10.1 years. Although the evacuated tube collector was found to operate with a marginally higher thermal efficiency over the selective surface flat plate collector due to reduced ambient heat loss, the high-performance flat plate collector outperformed the evacuated tube collector on thermal yield. This result was obtained as the flat plate collector possesses a significantly higher absorber to gross collector area ratio over the evacuated tube collector. Furthermore, it was found for Australian regions operating with a high average solar radiation intensity and ambient temperature, the lower performance collector is the preferred choice due to favorable economics and reduced stagnation temperature. Our study has provided additional insight into the thermal performance and economics of the two prevalent solar thermal collectors currently available. A computational investigation has been carried out specifically for the Australian climate due to its geographic size and significant variation in weather. For domestic hot water applications were fluid temperatures between 50 and 60 degrees Celsius are sought, the flat plate collector is both technically and economically favorable over the evacuated tube collector. This research will be useful to system design engineers, solar thermal manufacturers, and those involved in policy to encourage the implementation of solar thermal systems into the hot water market.

Keywords: solar thermal, energy analysis, flat plate, evacuated tube, collector performance

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Authors: Ana Paula Almeida Castaldelli Maciel, Gabriela Medeiros, Amanda de Souza Machado, Maria Clara Pilatti, Ralpho Rinaldo dos Reis, Silvio Cesar Sampaio

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Sustainable agricultural systems are crucial to ensuring global food security and the long-term production of nutritious food. Comprehensive soil and water management practices, including nutrient management, balanced fertilizer use, and appropriate waste management, are essential for sustainable agriculture. Swine wastewater (SWW) treatment has become a significant focus due to environmental concerns related to heavy metals, antibiotics, resistant pathogens, and nutrients. In South America, small farms use soil to dispose of animal waste, a practice that is expected to increase with global pork production. The potential of SWW as a nutrient source is promising, contributing to global food security, nutrient cycling, and mineral fertilizer reduction. Short- and long-term studies evaluated the effects of SWW on soil and plant parameters, such as nutrients, heavy metals, organic matter (OM), cation exchange capacity (CEC), and pH. Although promising results have been observed in short- and medium-term applications, long-term applications require more attention due to heavy metal concentrations. Organic soil amendment strategies, due to their economic and ecological benefits, are commonly used to reduce the bioavailability of heavy metals. However, the rate of degradation and initial levels of OM must be monitored to avoid changes in soil pH and release of metals. The study aimed to evaluate the long-term effects of SWW application on soil fertility parameters, focusing on calcium (Ca), magnesium (Mg), and potassium (K), in addition to CEC and OM. Experiments were conducted at the Universidade Estadual do Oeste do Paraná, Brazil, using 24 drainage lysimeters for nine years, with different application rates of SWW and mineral fertilization. Principal Component Analysis (PCA) was then conducted to summarize the composite variables, known as principal components (PC), and limit the dimensionality to be evaluated. The retained PCs were then correlated with the original variables to identify the level of association between each variable and each PC. Data were interpreted using Analysis of Variance - ANOVA for general linear models (GLM). As OM was not measured in the 2007 soybean experiment, it was assessed separately from PCA to avoid loss of information. PCA and ANOVA indicated that crop type, SWW, and mineral fertilization significantly influenced soil nutrient levels. Soybeans presented higher concentrations of Ca, Mg, and CEC. The application of SWW influenced K levels, with higher concentrations observed in SWW from biodigesters and higher doses of swine manure. Variability in nutrient concentrations in SWW due to factors such as animal age and feed composition makes standard recommendations challenging. OM levels increased in SWW-treated soils, improving soil fertility and structure. In conclusion, the application of SWW can increase soil fertility and crop productivity, reducing environmental risks. However, careful management and long-term monitoring are essential to optimize benefits and minimize adverse effects.

Keywords: contamination, water research, biodigester, nutrients

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Authors: Yew Mun Yip, Dawei Zhang

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Proteins are the biological machinery that executes specific vital functions in every cell of the human body by folding into their 3D structures. When a protein misfolds from its native structure, the machinery will malfunction and lead to misfolding diseases. Although in vitro experiments are able to conclude that the mutations of the amino acid sequence lead to incorrectly folded protein structures, these experiments are unable to decipher the folding process. Therefore, molecular dynamic (MD) simulations are employed to simulate the folding process so that our improved understanding of the folding process will enable us to contemplate better treatments for misfolding diseases. MD simulations make use of force fields to simulate the folding process of peptides. Secondary structures are formed via the hydrogen bonds formed between the backbone atoms (C, O, N, H). It is important that the hydrogen bond energy computed during the MD simulation is accurate in order to direct the folding process to the native structure. Since the atoms involved in a hydrogen bond possess very dissimilar electronegativities, the more electronegative atom will attract greater electron density from the less electronegative atom towards itself. This is known as the polarization effect. Since the polarization effect changes the electron density of the two atoms in close proximity, the atomic charges of the two atoms should also vary based on the strength of the polarization effect. However, the fixed atomic charge scheme in force fields does not account for the polarization effect. In this study, we introduce the polarized structure-specific backbone charge (PSBC) model. The PSBC model accounts for the polarization effect in MD simulation by updating the atomic charges of the backbone hydrogen bond atoms according to equations derived between the amount of charge transferred to the atom and the length of the hydrogen bond, which are calculated from quantum-mechanical calculations. Compared to other polarizable models, the PSBC model does not require quantum-mechanical calculations of the peptide simulated at every time-step of the simulation and maintains the dynamic update of atomic charges, thereby reducing the computational cost and time while accounting for the polarization effect dynamically at the same time. The PSBC model is applied to two different β-peptides, namely the Beta3s/GS peptide, a de novo designed three-stranded β-sheet whose structure is folded in vitro and studied by NMR, and the trpzip peptides, a double-stranded β-sheet where a correlation is found between the type of amino acids that constitute the β-turn and the β-propensity.

Keywords: hydrogen bond, polarization effect, protein folding, PSBC

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Authors: Martin Juckel

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Probably no other field of inorganic chemistry has undergone such a rapid development in the past two decades than the low oxidation state chemistry of main group elements. This rapid development has only been possible by the development of new bulky ligands. In case of our research group, super-bulky monodentate amido ligands and β-diketiminate ligands have been used to a great success. We first synthesized the unprecedented magnesium(I) dimer [ᴹᵉˢNacnacMg]₂ (ᴹᵉˢNacnac = [(ᴹᵉˢNCMe)₂CH]-; Mes = mesityl, which has since been used both as reducing agent and also for the synthesis of new metal-magnesium bonds. In case of the zinc bromide precursor [L*ZnBr] (L*=(N(Ar*)(SiPri₃); (Ar* = C₆H₂{C(H)Ph₂}₂Me-2,6,4, the reduction with [ᴹᵉˢNacnacMg]₂ led to such a metal-magnesium bond. This [L*ZnMg(ᴹᵉˢNacnac)] compound can be seen as an ‘inorganic Grignard reagent’, which can be used to transfer the metal fragment onto other functional groups or other metal centers; just like the conventional Grignard reagent. By simple addition of (TBoN)GeCl (TBoN = N(SiMe₃){B(DipNCH)₂) to the aforesaid compound, we were able to transfer the amido-zinc fragment to the Ge center of the germylene starting material and to synthesize the first example of a germanium(II)-zinc bond: [:Ge(TBoN)(ZnL*)]. While these reactions typically led to complex product mixture, [:Ge(TBoN)(ZnL*)] could be isolated as dark blue crystals in a good yield. This new compound shows interesting reactivity towards small molecules, especially dihydrogen gas. This is of special interest as dihydrogen is one of the more difficult small molecules to activate, due to its strong (BDE = 108 kcal/mol) and non-polar bond. In this context, the interaction between H₂ σ-bond with the tetrelylene p-Orbital (LUMO), with concomitant donation of the tetrelylene lone pair (HOMO) into the H₂ σ* orbital are responsible for the activation of dihydrogen gas. Accordingly, the narrower the HOMO-LUMO gap of tertelylene, the more reactivity towards H₂ it typically is. The aim of a narrow HOMO-LUMO gap was reached by transferring electropositive substituents respectively metal substituents with relatively low Pauling electronegativity (zinc: 1.65) onto the Ge center (here: the zinc-amido fragment). In consideration of the unprecedented reactivity of [:Ge(TBoN)(ZnL*)], a computational examination of its frontier orbital energies was undertaken. The energy separation between the HOMO, which has significant Ge lone pair character, and the LUMO, which has predominantly Ge p-orbital character, is narrow (40.8 kcal/mol; cf.∆S-T= 24.8 kcal/mol), and comparable to the HOMO-LUMO gaps calculated for other literature known complexes). The calculated very narrow HOMO-LUMO gap for the [:Ge(TBoN)(ZnL*)] complex is consistent with its high reactivity, and is remarkable considering that it incorporates a π-basic amide ligand, which are known to raise the LUMO of germylenes considerably.

Keywords: activation of dihydrogen gas, narrow HOMO-LUMO gap, first germanium(II)-zinc bond, inorganic Grignard reagent

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Authors: Stefan Papastefanou

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Artificial intelligence (AI) is an interdisciplinary field of computer science with the aim of creating intelligent machine behavior. Early approaches to AI have been configured to operate in very constrained environments where the behavior of the AI system was previously determined by formal rules. Knowledge was presented as a set of rules that allowed the AI system to determine the results for specific problems; as a structure of if-else rules that could be traversed to find a solution to a particular problem or question. However, such rule-based systems typically have not been able to generalize beyond the knowledge provided. All over the world and especially in IT-heavy industries such as the United States, the European Union, Singapore, and China, machine learning has developed to be an immense asset, and its applications are becoming more and more significant. It has to be examined how such products of machine learning models can and should be protected by IP law and for the purpose of this paper patent law specifically, since it is the IP law regime closest to technical inventions and computing methods in technical applications. Genetic breeding models are currently less popular than recursive neural network method and deep learning, but this approach can be more easily described by referring to the evolution of natural organisms, and with increasing computational power; the genetic breeding method as a subset of the evolutionary algorithms models is expected to be regaining popularity. The research method focuses on patentability (according to the world’s most significant patent law regimes such as China, Singapore, the European Union, and the United States) of AI inventions and machine learning. Questions of the technical nature of the problem to be solved, the inventive step as such, and the question of the state of the art and the associated obviousness of the solution arise in the current patenting processes. Most importantly, and the key focus of this paper is the problem of patenting inventions that themselves are developed through machine learning. The inventor of a patent application must be a natural person or a group of persons according to the current legal situation in most patent law regimes. In order to be considered an 'inventor', a person must actually have developed part of the inventive concept. The mere application of machine learning or an AI algorithm to a particular problem should not be construed as the algorithm that contributes to a part of the inventive concept. However, when machine learning or the AI algorithm has contributed to a part of the inventive concept, there is currently a lack of clarity regarding the ownership of artificially created inventions. Since not only all European patent law regimes but also the Chinese and Singaporean patent law approaches include identical terms, this paper ultimately offers a comparative analysis of the most relevant patent law regimes.

Keywords: algorithms, inventor, genetic breeding models, machine learning, patentability

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Authors: Amir Nazemi, Milad Ramezankhani, Marian Kӧrber, Abbas S. Milani

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The excellent strength to weight ratio of woven fabric composites, along with their high formability, is one of the primary design parameters defining their increased use in modern manufacturing processes, including those in aerospace and automotive. However, for emerging automated preform processes under the smart manufacturing paradigm, complex geometries of finished components continue to bring several challenges to the designers to cope with manufacturing defects on site. Wrinklinge. g. is a common defectoccurring during the forming process and handling of semi-finished textile composites. One of the main reasons for this defect is the weak bending stiffness of fibers in unconsolidated state, causing excessive relative motion between them. Further challenges are represented by the automated handling of large-area fiber blanks with specialized gripper systems. For fabric composites forming simulations, the finite element (FE)method is a longstanding tool usedfor prediction and mitigation of manufacturing defects. Such simulations are predominately meant, not only to predict the onset, growth, and shape of wrinkles but also to determine the best processing condition that can yield optimized positioning of the fibers upon forming (or robot handling in the automated processes case). However, the need for use of small-time steps via explicit FE codes, facing numerical instabilities, as well as large computational time, are among notable drawbacks of the current FEtools, hindering their extensive use as fast and yet efficient digital twins in industry. This paper presents a novel woven fabric simulation technique through the application of the material point method (MPM), which enables the use of much larger time steps, facing less numerical instabilities, hence the ability to run significantly faster and efficient simulationsfor fabric materials handling and forming processes. Therefore, this method has the ability to enhance the development of automated fiber handling and preform processes by calculating the physical interactions with the MPM fiber models and rigid tool components. This enables the designers to virtually develop, test, and optimize their processes based on either algorithmicor Machine Learning applications. As a preliminary case study, forming of a hemispherical plain weave is shown, and the results are compared to theFE simulations, as well as experiments.

Keywords: material point method, woven fabric composites, forming, material handling

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Authors: Lam Pham, Peter Hubber, Russell Tytler

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Students’ conceptual understandings of chemistry concepts/phenomena involve capability to coordinate across the three levels of Johnston’s triangle model. This triplet model is based on reasoning about chemical phenomena across macro, sub-micro and symbolic levels. In chemistry education, there is a need for further examining inquiry-based approaches that enhance students’ conceptual learning and problem solving skills. This research adopted a directed inquiry pedagogy based on students constructing and coordinating representations, to investigate senior school students’ capabilities to flexibly move across Johnston’ levels when learning dilution and molar concentration concepts. The participants comprise 50 grade 11 and 20 grade 10 students and 4 chemistry teachers who were selected from 4 secondary schools located in metropolitan Melbourne, Victoria. This research into classroom practices used ethnographic methodology, involved teachers working collaboratively with the research team to develop representational activities and lesson sequences in the instruction of a unit on solution chemistry. The representational activities included challenges (Representational Challenges-RCs) that used ‘representational tools’ to assist students to move across Johnson’s three levels for dilution phenomena. In this report, the ‘representational tool’ called ‘cross and portion’ model was developed and used in teaching and learning the molar concentration concept. Students’ conceptual understanding and problem solving skills when learning with this model are analysed through group case studies of year 10 and 11 chemistry students. In learning dilution concepts, students in both group case studies actively conducted a practical experiment, used their own language and visualisation skills to represent dilution phenomena at macroscopic level (RC1). At the sub-microscopic level, students generated and negotiated representations of the chemical interactions between solute and solvent underpinning the dilution process. At the symbolic level, students demonstrated their understandings about dilution concepts by drawing chemical structures and performing mathematical calculations. When learning molar concentration with a ‘cross and portion’ model (RC2), students coordinated across visual and symbolic representational forms and Johnson’s levels to construct representations. The analysis showed that in RC1, Year 10 students needed more ‘scaffolding’ in inducing to representations to explicit the form and function of sub-microscopic representations. In RC2, Year 11 students showed clarity in using visual representations (drawings) to link to mathematics to solve representational challenges about molar concentration. In contrast, year 10 students struggled to get match up the two systems, symbolic system of mole per litre (‘cross and portion’) and visual representation (drawing). These conceptual problems do not lie in the students’ mathematical calculation capability but rather in students’ capability to align visual representations with the symbolic mathematical formulations. This research also found that students in both group case studies were able to coordinate representations when probed about the use of ‘cross and portion’ model (in RC2) to demonstrate molar concentration of diluted solutions (in RC1). Students mostly succeeded in constructing ‘cross and portion’ models to represent the reduction of molar concentration of the concentration gradients. In conclusion, this research demonstrated how the strategic introduction and coordination of chemical representations across modes and across the macro, sub-micro and symbolic levels, supported student reasoning and problem solving in chemistry.

Keywords: cross and portion, dilution, Johnston's triangle, molar concentration, representations

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Authors: Amit Gill, Lalith Wijerathne, Sebastian Poledna

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This research presents the details of the implementation of high performance computing (HPC) extension of agent-based economic models (ABEMs) to simulate hundreds of millions of heterogeneous agents. ABEMs offer an alternative approach to study the economy as a dynamic system of interacting heterogeneous agents, and are gaining popularity as an alternative to standard economic models. Over the last decade, ABEMs have been increasingly applied to study various problems related to monetary policy, bank regulations, etc. When it comes to predicting the effects of local economic disruptions, like major disasters, changes in policies, exogenous shocks, etc., on the economy of the country or the region, it is pertinent to study how the disruptions cascade through every single economic entity affecting its decisions and interactions, and eventually affect the economic macro parameters. However, such simulations with hundreds of millions of agents are hindered by the lack of HPC enhanced ABEMs. In order to address this, a scalable Distributed Memory Parallel (DMP) implementation of ABEMs has been developed using message passing interface (MPI). A balanced distribution of computational load among MPI-processes (i.e. CPU cores) of computer clusters while taking all the interactions among agents into account is a major challenge for scalable DMP implementations. Economic agents interact on several random graphs, some of which are centralized (e.g. credit networks, etc.) whereas others are dense with random links (e.g. consumption markets, etc.). The agents are partitioned into mutually-exclusive subsets based on a representative employer-employee interaction graph, while the remaining graphs are made available at a minimum communication cost. To minimize the number of communications among MPI processes, real-life solutions like the introduction of recruitment agencies, sales outlets, local banks, and local branches of government in each MPI-process, are adopted. Efficient communication among MPI-processes is achieved by combining MPI derived data types with the new features of the latest MPI functions. Most of the communications are overlapped with computations, thereby significantly reducing the communication overhead. The current implementation is capable of simulating a small open economy. As an example, a single time step of a 1:1 scale model of Austria (i.e. about 9 million inhabitants and 600,000 businesses) can be simulated in 15 seconds. The implementation is further being enhanced to simulate 1:1 model of Euro-zone (i.e. 322 million agents).

Keywords: agent-based economic model, high performance computing, MPI-communication, MPI-process

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Authors: Ana Julia C. Kfouri

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A prerequisite of any building design is to provide security to the users, taking the climate and its physical and physical-geometrical variables into account. It is also important to highlight the relevance of the right material elements, which arise between the person and the agent, and must provide improved thermal comfort conditions and low environmental impact. Furthermore, technology is constantly advancing, as well as computational simulations for projects, and they should be used to develop sustainable building and to provide higher quality of life for its users. In relation to comfort, the more satisfied the building users are, the better their intellectual performance will be. Based on that, the study of thermal comfort in educational buildings is of relative relevance, since the thermal characteristics in these environments are of vital importance to all users. Moreover, educational buildings are large constructions and when they are poorly planned and executed they have negative impacts to the surrounding environment, as well as to the user satisfaction, throughout its whole life cycle. In this line of thought, to evaluate university classroom conditions, it was accomplished a detailed case study on the thermal comfort situation at Federal University of Parana (UFPR). The main goal of the study is to perform a thermal analysis in three classrooms at UFPR, in order to address the subjective and physical variables that influence thermal comfort inside the classroom. For the assessment of the subjective components, a questionnaire was applied in order to evaluate the reference for the local thermal conditions. Regarding the physical variables, it was carried out on-site measurements, which consist of performing measurements of air temperature and air humidity, both inside and outside the building, as well as meteorological variables, such as wind speed and direction, solar radiation and rainfall, collected from a weather station. Then, a computer simulation based on results from the EnergyPlus software to reproduce air temperature and air humidity values of the three classrooms studied was conducted. The EnergyPlus outputs were analyzed and compared with the on-site measurement results to be possible to come out with a conclusion related to the local thermal conditions. The methodological approach included in the study allowed a distinct perspective in an educational building to better understand the classroom thermal performance, as well as the reason of such behavior. Finally, the study induces a reflection about the importance of thermal comfort for educational buildings and propose thermal alternatives for future projects, as well as a discussion about the significant impact of using computer simulation on engineering solutions, in order to improve the thermal performance of UFPR’s buildings.

Keywords: computer simulation, educational buildings, EnergyPlus, humidity, temperature, thermal comfort

Procedia PDF Downloads 371

Authors: Aprajeeta Jha, Punyadarshini P. Tripathy

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Drying technologies for various food processing operations shares an inevitable linkage with energy, cost and environmental sustainability. Hence, solar drying of food grains has become imperative choice to combat duo challenges of meeting high energy demand for drying and to address climate change scenario. But performance and reliability of solar dryers depend hugely on sunshine period, climatic conditions, therefore, offer a limited control over drying conditions and have lower efficiencies. Solar drying technology, supported by Photovoltaic (PV) power plant and hybrid type solar air collector can potentially overpower the disadvantages of solar dryers. For development of such robust hybrid dryers; to ensure quality and shelf-life of paddy grains the optimization of process parameter becomes extremely critical. Investigation of the moisture distribution profile within the grains becomes necessary in order to avoid over drying or under drying of food grains in hybrid solar dryer. Computational simulations based on finite element modeling can serve as potential tool in providing a better insight of moisture migration during drying process. Hence, present work aims at optimizing the process parameters and to develop a 3-dimensional (3D) finite element model (FEM) for predicting moisture profile in paddy during solar drying. COMSOL Multiphysics was employed to develop a 3D finite element model for predicting moisture profile. Furthermore, optimization of process parameters (power level, air velocity and moisture content) was done using response surface methodology in design expert software. 3D finite element model (FEM) for predicting moisture migration in single kernel for every time step has been developed and validated with experimental data. The mean absolute error (MAE), mean relative error (MRE) and standard error (SE) were found to be 0.003, 0.0531 and 0.0007, respectively, indicating close agreement of model with experimental results. Furthermore, optimized process parameters for drying paddy were found to be 700 W, 2.75 m/s at 13% (wb) with optimum temperature, milling yield and drying time of 42˚C, 62%, 86 min respectively, having desirability of 0.905. Above optimized conditions can be successfully used to dry paddy in PV integrated solar dryer in order to attain maximum uniformity, quality and yield of product. PV-integrated hybrid solar dryers can be employed as potential and cutting edge drying technology alternative for sustainable energy and food security.

Keywords: finite element modeling, moisture migration, paddy grain, process optimization, PV integrated hybrid solar dryer

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Authors: Lily Ranjbar, Haori Yang

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Online education has been around for several decades, but the importance of online education became evident after the COVID-19 pandemic. Eventhough the online delivery approach works well for knowledge building through delivering content and oversight processes, it has limitations in developing hands-on laboratory skills, especially in the STEM field. During the pandemic, many education institutions faced numerous challenges in delivering lab-based courses, especially in the STEM field. Also, many students worldwide were unable to practice working with lab equipment due to social distancing or the significant cost of highly specialized equipment. The laboratory plays a crucial role in nuclear science and engineering education. It can engage students and improve their learning outcomes. In addition, online education and virtual labs have gained substantial popularity in engineering and science education. Therefore, developing virtual labs is vital for institutions to deliver high-class education to their students, including their online students. The School of Nuclear Science and Engineering (NSE) at Oregon State University, in partnership with SpectralLabs company, has developed an Advanced Virtual Radiation Detection and Measurement Lab (AVR-DML) to offer a fully online Master of Health Physics program. It was essential for us to use a system that could simulate nuclear modules that accurately replicate the underlying physics, the nature of radiation and radiation transport, and the mechanics of the instrumentations used in the real radiation detection lab. It was all accomplished using a Realistic, Adaptive, Interactive Learning System (RAILS). RAILS is a comprehensive software simulation-based learning system for use in training. It is comprised of a web-based learning management system that is located on a central server, as well as a 3D-simulation package that is downloaded locally to user machines. Users will find that the graphics, animations, and sounds in RAILS create a realistic, immersive environment to practice detecting different radiation sources. These features allow students to coexist, interact and engage with a real STEM lab in all its dimensions. It enables them to feel like they are in a real lab environment and to see the same system they would in a lab. Unique interactive interfaces were designed and developed by integrating all the tools and equipment needed to run each lab. These interfaces provide students full functionality for data collection, changing the experimental setup, and live data collection with real-time updates for each experiment. Students can manually do all experimental setups and parameter changes in this lab. Experimental results can then be tracked and analyzed in an oscilloscope, a multi-channel analyzer, or a single-channel analyzer (SCA). The advanced virtual radiation detection and measurement laboratory developed in this study enabled the NSE school to offer a fully online MHP program. This flexibility of course modality helped us to attract more non-traditional students, including international students. It is a valuable educational tool as students can walk around the virtual lab, make mistakes, and learn from them. They have an unlimited amount of time to repeat and engage in experiments. This lab will also help us speed up training in nuclear science and engineering.

Keywords: advanced radiation detection and measurement, virtual laboratory, realistic adaptive interactive learning system (rails), online education in stem fields, student engagement, stem online education, stem laboratory, online engineering education

Procedia PDF Downloads 75

Authors: Luc Beal

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Introduction. Among the stakeholders involved in the tourist decision-making process, the accommodation provider has the potential to play a crucial role in raising awareness, disseminating information, and thus influencing the tourists’ choice of transportation. Since the early days of tourism, the accommodation provider has consistently served as the primary point of contact with the destination, and consequently, as the primary source of information for visitors. By offering accommodation and hospitality, the accommodation provider has evolved into a trusted third party, functioning as an 'ambassador' capable of recommending the finest attractions and activities available at the destination. In contemporary times, when tourists plan their trips, they make a series of consecutive decisions, with the most important decision being to lock-in the accommodation reservation for the earliest days, so as to secure a safe arrival. Consequently, tourists place their trust in the accommodation provider not only for lodging but also for recommendations regarding restaurants, activities, and more. Thus, the latter has the opportunity to inform and influence tourists well in advance of their arrival, particularly during the booking phase, namely when it comes to selecting their mode of transportation. The pressing need to reduce greenhouse gas emissions within the tourism sector presents an opportunity to underscore the influence that accommodation providers have historically exerted on tourist decision-making . Methodology A participatory research, currently ongoing in south-western France, in collaboration with a nationwide hotel group and several destination management organizations, aims at examining the factors that determine the ability of accommodation providers to influence tourist transportation choices. Additionally, the research seeks to identify the conditions that motivate accommodation providers to assume a proactive role, such as fostering customer loyalty, reduced distribution costs, and financial compensation mechanisms. A panel of hotels participated in a series of focus group sessions with tourists, with the objective of modeling the decision-making process of tourists regarding their choice of transportation mode and to identify and quantify the types and levels of incentives liable to encourage environmentally responsible choices. Individual interviews were also conducted with hotel staff, including receptionists and guest relations officers, to develop a framework for interactions with tourists during crucial decision-making moments related to transportation choices. The primary finding of this research indicates that financial incentives significantly outweigh symbolic incentives in motivating tourists to opt for eco-friendly modes of transportation. Another noteworthy result underscores the crucial impact of organizational conditions governing interactions with tourists both before and during their stay. These conditions greatly influence the ability to raise awareness at key decision-making moments and the possibility of gathering data about the chosen transportation mode during the stay. In conclusion, this research has led to the formulation of practical recommendations for accommodation providers and Destination Marketing Organizations (DMOs). These recommendations pertain to communication protocols with tourists, the collection of evidences confirming chosen transportation modes, and the implementation of necessary incentives. Through these measures, accommodation provider can assume a central role in guiding tourists towards making responsible choices in terms of transportation.

Keywords: accommodation provider, trusted third party, environmentally-friendly transportation, green house gas, tourist decision-making process

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Authors: Aleksandras Velykis, Antanas Satkus

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Clay loam and clay soils are typical for northern Lithuania. These soils are susceptible to physical degradation in the case of intensive use of heavy machinery for field operations. However, clayey soils having poor physical properties by origin require more intensive tillage to maintain proper physical condition for grown crops. Therefore not only choice of suitable tillage system is very important for these soils in the region, but also additional search of other measures is essential for good soil physical state maintenance. Research objective: To evaluate the long-term effects of different intensity tillage as well as its combinations with supplementary agronomic practices on improvement of soil physical conditions and environmental sustainability. The experiment examined the influence of deep and shallow ploughing, ploughless tillage, combinations of ploughless tillage with incorporation of lime sludge and cover crop for green manure and application of the same cover crop for mulch without autumn tillage under spring and winter crop growing conditions on clay loam (27% clay, 50% silt, 23% sand) Endocalcaric Endogleyic Cambisol. Methods: The indicators characterizing the impact of investigated measures were determined using the following methods and devices: Soil dry bulk density – by Eijkelkamp cylinder (100 cm3), soil water content – by weighing, soil structure – by Retsch sieve shaker, aggregate stability – by Eijkelkamp wet sieving apparatus, soil mineral nitrogen – in 1 N KCL extract using colorimetric method. Results: Clay loam soil physical state (dry bulk density, structure, aggregate stability, water content) depends on tillage system and its combination with additional practices used. Application of cover crop winter mulch without tillage in autumn, ploughless tillage and shallow ploughing causes the compaction of bottom (15-25 cm) topsoil layer. However, due to ploughless tillage the soil dry bulk density in subsoil (25-35 cm) layer is less compared to deep ploughing. Soil structure in the upper (0-15 cm) topsoil layer and in the seedbed (0-5 cm), prepared for spring crops is usually worse when applying the ploughless tillage or cover crop mulch without autumn tillage. Application of lime sludge under ploughless tillage conditions helped to avoid the compaction and structure worsening in upper topsoil layer, as well as increase aggregate stability. Application of reduced tillage increased soil water content at upper topsoil layer directly after spring crop sowing. However, due to reduced tillage the water content in all topsoil markedly decreased when droughty periods lasted for a long time. Combination of reduced tillage with cover crop for green manure and winter mulch is significant for preserving the environment. Such application of cover crops reduces the leaching of mineral nitrogen into the deeper soil layers and environmental pollution. This work was supported by the National Science Program ‘The effect of long-term, different-intensity management of resources on the soils of different genesis and on other components of the agro-ecosystems’ [grant number SIT-9/2015] funded by the Research Council of Lithuania.

Keywords: clay loam, endocalcaric endogleyic cambisol, mineral nitrogen, physical state

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Authors: Gamaliel Salazar, Adriana Chazaro, Oscar Madrigal

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The evolution of Unmanned Aerial Systems (UAS) has made it possible to develop new vehicles capable to perform microgravity experiments which due its cost and complexity were beyond the reach for many institutions. In this study, the aerodynamic behavior of an UAS is studied through its deceleration stage after an initial free fall phase (where the microgravity effect is generated) using Computational Fluid Dynamics (CFD). Due to the fact that the payload would be analyzed under a microgravity environment and the nature of the payload itself, the speed of the UAS must be reduced in a smoothly way. Moreover, the terminal speed of the vehicle should be low enough to preserve the integrity of the payload and vehicle during the landing stage. The UAS model is made by a study pod, control surfaces with fixed and mobile sections, landing gear and two semicircular wing sections. The speed of the vehicle is decreased by increasing the angle of attack (AoA) of each wing section from 2° (where the airfoil S1091 has its greatest aerodynamic efficiency) to 80°, creating a circular wing geometry. Drag coefficients (Cd) and forces (Fd) are obtained employing CFD analysis. A simplified 3D model of the vehicle is analyzed using Ansys Workbench 16. The distance between the object of study and the walls of the control volume is eight times the length of the vehicle. The domain is discretized using an unstructured mesh based on tetrahedral elements. The refinement of the mesh is made by defining an element size of 0.004 m in the wing and control surfaces in order to figure out the fluid behavior in the most important zones, as well as accurate approximations of the Cd. The turbulent model k-epsilon is selected to solve the governing equations of the fluids while a couple of monitors are placed in both wing and all-body vehicle to visualize the variation of the coefficients along the simulation process. Employing a statistical approximation response surface methodology the case of study is parametrized considering the AoA of the wing as the input parameter and Cd and Fd as output parameters. Based on a Central Composite Design (CCD), the Design Points (DP) are generated so the Cd and Fd for each DP could be estimated. Applying a 2nd degree polynomial approximation the drag coefficients for every AoA were determined. Using this values, the terminal speed at each position is calculated considering a specific Cd. Additionally, the distance required to reach the terminal velocity at each AoA is calculated, so the minimum distance for the entire deceleration stage without comprising the payload could be determine. The Cd max of the vehicle is 1.18, so its maximum drag will be almost like the drag generated by a parachute. This guarantees that aerodynamically the vehicle can be braked, so it could be utilized for several missions allowing repeatability of microgravity experiments.

Keywords: microgravity effect, response surface, terminal speed, unmanned system

Procedia PDF Downloads 156

Authors: Weikang Gong, Chunhua Li

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

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

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Authors: Ikele Chika Bright, Mgbenka Bernard Obialo, Ikele Chioma Faith

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Icthyophthiriasis is a prevalent protozoan (ectoparasite) mostly affecting cultured and aquarium fishes. The majority of the chemotherapeutants lack efficacy for completely eliminating Ich parasite without affecting the environment and they are not safe for human health. The present work is focused on the evaluating different immersion treatments of African catfish (Clarias gariepinus) infected with ichthyophthiriasis and treated with a non-chemical and environmental friendly parasiticides Moringa oleifera. A total number of 800 apparently healthy parasites free (examined) post juvenile catfish were obtained from a reputable farm, disinfected with potassium permanganate in a quarantine tank to remove any possible external parasites. The fish were further challenged with approximately 44,000 infective stages of theronts which were obtained through serial passages by cohabitation. Seven groups (A-G) of post Juvenile were used for the experiment which was carried out into three stages; Dips (60minutes), short term treatment (24-96h) and prolong bath treatment (0-15 days). The concentrations selected were dependent on the outcome of the LC50 of the plant material from which dose-dependent factors were used to select various concentrations of the treatment. In Dips treatment, group D-G were treated with 1,500mg/L, 2500mg/L., 3500mg/L and 4500mg/L, short-term treatment was treated with 150mg/L, 250mg/L, 350mg/L and 450mg/L and prolong bath was treated with 15mg/L, 25mg/L, 35mg/L and 45mg/L of the plant extract whereas group A, B and C were normal control, Ich- infested not treated and Ich- infested treated with standard drug (Acriflavin), respectively. The various types of treatment applied with corresponding concentrations showed almost complete elimination of the adult parasites (trophonts) both in the gills and the body smear, thereby making M. oleifera a potential parasiticides. There were serious pathological alterations in the skin and gills which are usually the main point for Ich parasites invasion but no significant morphological characteristics was noted among the treated groups subjected to different immersion treatment patterns. Epitheliocystis, aneurysm, oedema, hemorrhage, and localization of the adult parasite in the gills were the overall common observations made in the gills whereas degeneration of muscle fibre, dermatitis, hemorrhage, oedema, abscess formation and keratinisation were observed in the skin. However, there are no pathological changes in the control group. Moreover, biochemical parameters such as urea, creatinine, albumin., globulin, total protein, ALT, AST), blood chemistry (sodium, chloride, potassium, bicarbonate), antioxidants (CAT, SOD, GPx, LPO), enzymatic activities (myeloperoxidase, thioreadoxin reductase), Inflammatory response (C-reactive protein), Stress markers (lactate dehydrogenase), heamatological parameters (RBC, PCV, WBC, HB and differential count), lipid profile (total cholesterol, tryglycerides , high density lipoprotein and low density lipoprotein) all showed various significant (P<0.05) and no significant (P>0.05) responses among the Ich-infested fish treated under three immersion treatments. It is suggested that M. oleifera may serve as an alternatives to chemotherapeutants for control of Ichthyophthiriasis in African catfish Clarias gariepinus.

Keywords: Icthyophthirius multifilis, immersion treatment, pathophysiology, African catfish

Procedia PDF Downloads 368

Authors: Shabnam Najafi, Metin Turkay

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Network design problem (NDP) is used to determine the set of optimal values for certain pre-specified decision variables such as capacity expansion of nodes and links by optimizing various system performance measures including safety, congestion, and accessibility. The designed transportation network should improve objective functions defined for the system by considering the route choice behaviors of network users at the same time. The NDP studies mostly investigated the random demand and route selection constraints separately due to computational challenges. In this work, we consider both random demand and route selection constraints simultaneously. This work presents a nonlinear stochastic model for land use and road network design problem to address the development of different functional zones in urban areas by considering both cost function and air pollution. This model minimizes cost function and air pollution simultaneously with random demand and stochastic route selection constraint that aims to optimize network performance via road capacity expansion. The Bureau of Public Roads (BPR) link impedance function is used to determine the travel time function in each link. We consider a city with origin and destination nodes which can be residential or employment or both. There are set of existing paths between origin-destination (O-D) pairs. Case of increasing employed population is analyzed to determine amount of roads and origin zones simultaneously. Minimizing travel and expansion cost of routes and origin zones in one side and minimizing CO emission in the other side is considered in this analysis at the same time. In this work demand between O-D pairs is random and also the network flow pattern is subject to stochastic user equilibrium, specifically logit route choice model. Considering both demand and route choice, random is more applicable to design urban network programs. Epsilon-constraint is one of the methods to solve both linear and nonlinear multi-objective problems. In this work epsilon-constraint method is used to solve the problem. The problem was solved by keeping first objective (cost function) as the objective function of the problem and second objective as a constraint that should be less than an epsilon, where epsilon is an upper bound of the emission function. The value of epsilon should change from the worst to the best value of the emission function to generate the family of solutions representing Pareto set. A numerical example with 2 origin zones and 2 destination zones and 7 links is solved by GAMS and the set of Pareto points is obtained. There are 15 efficient solutions. According to these solutions as cost function value increases, emission function value decreases and vice versa.

Keywords: epsilon-constraint, multi-objective, network design, stochastic

Procedia PDF Downloads 625

Authors: Rafael do Amaral Teodoro, Leandro Augusto da Silva

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Originated from graphite, graphene is a two-dimensional (2D) material that promises to revolutionize technology in many different areas, such as energy, telecommunications, civil construction, aviation, textile, and medicine. This is possible because its structure, formed by carbon bonds, provides desirable optical, thermal, and mechanical characteristics that are interesting to multiple areas of the market. Thus, several research and development centers are studying different manufacturing methods and material applications of graphene, which are often compromised by the scarcity of more agile and accurate methodologies to characterize the material – that is to determine its composition, shape, size, and the number of layers and crystals. To engage in this search, this study proposes a computational methodology that applies deep learning to identify graphene oxide crystals in order to characterize samples by crystal sizes. To achieve this, a fully convolutional neural network called U-net has been trained to segment SEM graphene oxide images. The segmentation generated by the U-net is fine-tuned with a standard deviation technique by classes, which allows crystals to be distinguished with different labels through an object delimitation algorithm. As a next step, the characteristics of the position, area, perimeter, and lateral measures of each detected crystal are extracted from the images. This information generates a database with the dimensions of the crystals that compose the samples. Finally, graphs are automatically created showing the frequency distributions by area size and perimeter of the crystals. This methodological process resulted in a high capacity of segmentation of graphene oxide crystals, presenting accuracy and F-score equal to 95% and 94%, respectively, over the test set. Such performance demonstrates a high generalization capacity of the method in crystal segmentation, since its performance considers significant changes in image extraction quality. The measurement of non-overlapping crystals presented an average error of 6% for the different measurement metrics, thus suggesting that the model provides a high-performance measurement for non-overlapping segmentations. For overlapping crystals, however, a limitation of the model was identified. To overcome this limitation, it is important to ensure that the samples to be analyzed are properly prepared. This will minimize crystal overlap in the SEM image acquisition and guarantee a lower error in the measurements without greater efforts for data handling. All in all, the method developed is a time optimizer with a high measurement value, considering that it is capable of measuring hundreds of graphene oxide crystals in seconds, saving weeks of manual work.

Keywords: characterization, graphene oxide, nanomaterials, U-net, deep learning

Procedia PDF Downloads 147

Authors: Chung-Ming Lo, Chung-Chien Lee

Abstract:

In many countries, the lifetime prevalence of shoulder pain is up to 70%. In America, the health care system spends 7 billion per year about the healthy issues of shoulder pain. With respect to the origin, up to 70% of shoulder pain is attributed to rotator cuff lesions This study proposed a computer-aided diagnosis (CAD) system to assist radiologists classifying rotator cuff lesions with less operator dependence. Quantitative features were extracted from the shoulder ultrasound images acquired using an ALOKA alpha-6 US scanner (Hitachi-Aloka Medical, Tokyo, Japan) with linear array probe (scan width: 36mm) ranging from 5 to 13 MHz. During examination, the postures of the examined patients are standard sitting position and are followed by the regular routine. After acquisition, the shoulder US images were drawn out from the scanner and stored as 8-bit images with pixel value ranging from 0 to 255. Upon the sonographic appearance, the boundary of each lesion was delineated by a physician to indicate the specific pattern for analysis. The three lesion categories for classification were composed of 20 cases of tendon inflammation, 18 cases of calcific tendonitis, and 18 cases of supraspinatus tear. For each lesion, second-order statistics were quantified in the feature extraction. The second-order statistics were the texture features describing the correlations between adjacent pixels in a lesion. Because echogenicity patterns were expressed via grey-scale. The grey-scale co-occurrence matrixes with four angles of adjacent pixels were used. The texture metrics included the mean and standard deviation of energy, entropy, correlation, inverse different moment, inertia, cluster shade, cluster prominence, and Haralick correlation. Then, the quantitative features were combined in a multinomial logistic regression classifier to generate a prediction model of rotator cuff lesions. Multinomial logistic regression classifier is widely used in the classification of more than two categories such as the three lesion types used in this study. In the classifier, backward elimination was used to select a feature subset which is the most relevant. They were selected from the trained classifier with the lowest error rate. Leave-one-out cross-validation was used to evaluate the performance of the classifier. Each case was left out of the total cases and used to test the trained result by the remaining cases. According to the physician’s assessment, the performance of the proposed CAD system was shown by the accuracy. As a result, the proposed system achieved an accuracy of 86%. A CAD system based on the statistical texture features to interpret echogenicity values in shoulder musculoskeletal ultrasound was established to generate a prediction model for rotator cuff lesions. Clinically, it is difficult to distinguish some kinds of rotator cuff lesions, especially partial-thickness tear of rotator cuff. The shoulder orthopaedic surgeon and musculoskeletal radiologist reported greater diagnostic test accuracy than general radiologist or ultrasonographers based on the available literature. Consequently, the proposed CAD system which was developed according to the experiment of the shoulder orthopaedic surgeon can provide reliable suggestions to general radiologists or ultrasonographers. More quantitative features related to the specific patterns of different lesion types would be investigated in the further study to improve the prediction.

Keywords: shoulder ultrasound, rotator cuff lesions, texture, computer-aided diagnosis

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Authors: Funda Erdem Şahnali, Ş. Özgür Atayılmaz, Tolga N. Aynur

Abstract:

Almost all of the domestic refrigerators operate on the principle of the vapor compression refrigeration cycle and removal of heat from the refrigerator cabinets is done via one of the two methods: natural convection or forced convection. In this study, airflow and temperature distributions inside a 375L no-frost type larder cabinet, in which cooling is provided by forced convection, are evaluated both experimentally and numerically. Airflow rate, compressor capacity and temperature distribution in the cooling chamber are known to be some of the most important factors that affect the cooling performance and energy consumption of a refrigerator. The objective of this study is to evaluate the original temperature distribution in the larder cabinet, and investigate for better temperature distribution solutions throughout the refrigerator domain via system optimizations that could provide uniform temperature distribution. The flow visualization and airflow velocity measurements inside the original refrigerator are performed via Stereoscopic Particle Image Velocimetry (SPIV). In addition, airflow and temperature distributions are investigated numerically with Ansys Fluent. In order to study the heat transfer inside the aforementioned refrigerator, forced convection theories covering the following cases are applied: closed rectangular cavity representing heat transfer inside the refrigerating compartment. The cavity volume has been represented with finite volume elements and is solved computationally with appropriate momentum and energy equations (Navier-Stokes equations). The 3D model is analyzed as transient, with k-ε turbulence model and SIMPLE pressure-velocity coupling for turbulent flow situation. The results obtained with the 3D numerical simulations are in quite good agreement with the experimental airflow measurements using the SPIV technique. After Computational Fluid Dynamics (CFD) analysis of the baseline case, the effects of three parameters: compressor capacity, fan rotational speed and type of shelf (glass or wire) are studied on the energy consumption; pull down time, temperature distributions in the cabinet. For each case, energy consumption based on experimental results is calculated. After the analysis, the main effective parameters for temperature distribution inside a cabin and energy consumption based on CFD simulation are determined and simulation results are supplied for Design of Experiments (DOE) as input data for optimization. The best configuration with minimum energy consumption that provides minimum temperature difference between the shelves inside the cabinet is determined.

Keywords: air distribution, CFD, DOE, energy consumption, experimental, larder cabinet, refrigeration, uniform temperature

Procedia PDF Downloads 87

Authors: Yesim Tumsek, Erkan Celebi

Abstract:

In order to simulate the infinite soil medium for soil-foundation interaction problem, the essential geotechnical parameter on which the foundation stiffness depends, is the value of soil shear modulus. This parameter directly affects the site and structural response of the considered model under earthquake ground motions. Strain-dependent shear modulus under cycling loads makes difficult to estimate the accurate value in computation of foundation stiffness for the successful dynamic soil-structure interaction analysis. The aim of this study is to discuss in detail how to use the appropriate value of soil shear modulus in the computational analyses and to evaluate the effect of the variation in shear modulus with strain on the impedance functions used in the sub-structure method for idealizing the soil-foundation interaction problem. Herein, the impedance functions compose of springs and dashpots to represent the frequency-dependent stiffness and damping characteristics at the soil-foundation interface. Earthquake-induced vibration energy is dissipated into soil by both radiation and hysteretic damping. Therefore, flexible-base system damping, as well as the variability in shear strengths, should be considered in the calculation of impedance functions for achievement a more realistic dynamic soil-foundation interaction model. In this study, it has been written a Matlab code for addressing these purposes. The case-study example chosen for the analysis is considered as a 4-story reinforced concrete building structure located in Istanbul consisting of shear walls and moment resisting frames with a total height of 12m from the basement level. The foundation system composes of two different sized strip footings on clayey soil with different plasticity (Herein, PI=13 and 16). In the first stage of this study, the shear modulus reduction factor was not considered in the MATLAB algorithm. The static stiffness, dynamic stiffness modifiers and embedment correction factors of two rigid rectangular foundations measuring 2m wide by 17m long below the moment frames and 7m wide by 17m long below the shear walls are obtained for translation and rocking vibrational modes. Afterwards, the dynamic impedance functions of those have been calculated for reduced shear modulus through the developed Matlab code. The embedment effect of the foundation is also considered in these analyses. It can easy to see from the analysis results that the strain induced in soil will depend on the extent of the earthquake demand. It is clearly observed that when the strain range increases, the dynamic stiffness of the foundation medium decreases dramatically. The overall response of the structure can be affected considerably because of the degradation in soil stiffness even for a moderate earthquake. Therefore, it is very important to arrive at the corrected dynamic shear modulus for earthquake analysis including soil-structure interaction.

Keywords: clay soil, impedance functions, soil-foundation interaction, sub-structure approach, reduced shear modulus

Procedia PDF Downloads 253

Authors: Kim Ji-Hyun, Jeon Hye-Seon, Kwon Oh-Yun, Park Eun-Young, Hwang Ui-Jae, Gwak Gyeong-Tae, Yoon Hyeo-Bin

Abstract:

Stress urinary incontinence (SUI), a common women health problem, is an involuntary leakage of urine while sneezing, coughing, or physical exertion caused by insufficient strength of the pelvic floor and sphincter muscles. SUI also leads to decrease in quality of life and limits sexual activities. SUI is related to the increased bladder neck angle, bladder neck movement, funneling index, urethral width, and decreased urethral length. Various pelvic floor muscle electrical stimulation (ES) interventions have been applied to improve the symptoms of the people with SUI. ES activates afferent fibers of pudendal nerve and smoothly induces contractions of the pelvic floor muscles such as striated periurethral muscles and striated pelvic floor muscles. ES via intravaginal electrodes are the most frequently used types of the pelvic floor muscle ES for the female SUI. However, inserted electrode is uncomfortable and it increases the risks of infection. The purpose of this preliminary study was to determine if the 8-week transcutaneous pelvic floor ES would be effective to improve the symptoms and satisfaction of the females with SUI. Easy-K, specially designed ES equipment for the people with SUI, was used in this study. The oval shape stimulator can be placed on a toilet seat, and the surface has invaded electrode fit to contact with the entire vulva area while users are sitting on the stimulator. Five women with SUI were included in this experiment. Prior to the participation, subjects were instructed about procedures and precautions in using the ES. They have used the stimulator once a day for 20 minutes for each session at home. Outcome data was collected 3 times at the baseline, 4 weeks and 8 weeks after the intervention. Intravaginal sonography was used to measure the bladder neck angle, bladder neck movement, funneling index, thickness of an anterior rhabdosphincter and a posterior rhabdosphincter, urethral length, and urethral width. Leavator ani muscle (LAM) contraction strength was assessed by manual palpation according to the oxford scoring system. In addition, incontinence quality of life (IQOL) and female sexual function index (FSFI) questionnaires were used to obtain addition subjective information. Friedman test, a nonparametric statistical test, was used to determine the effectiveness of the ES. The Wilcoxon test was used for the post-hoc analysis and the significance level was set at .05. The bladder neck angle, funneling index and urethral width were significantly decreased after 8-weeks of intervention (p<.05). LAM contraction score, urethral length and anterior and posterior rhabdosphicter thickness were statistically increased by the intervention (p<.05). However, no significant change was found in the bladder neck movement. Although total score of the IQOL did not improve, the score of the ‘avoidance’ subscale of IQOL had significant improved (p<.05). FSFI had statistical difference in FSFI total score and ‘desire’ subscale (p<.05). In conclusion, 8-week use of a transcutaneous ES on peri-vulva area improved dynamic mechanical structures of the pelvic floor musculature as well as IQOL and conjugal relationship.

Keywords: electrical stimulation, Pelvic floor muscle, sonography, stress urinary incontinence, women health

Procedia PDF Downloads 135