Search results for: functional materials

Authors: Nermin Sökmen

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An effort estimation model is needed for software-intensive projects that consist of hardware, embedded software or some combination of the two, as well as high level software solutions. This paper first focuses on functional decomposition techniques to measure functional complexity of a computer system and investigates its impact on system development effort. Later, it examines effects of technical difficulty and design team capability factors in order to construct the best effort estimation model. With using traditional regression analysis technique, the study develops a system development effort estimation model which takes functional complexity, technical difficulty and design team capability factors as input parameters. Finally, the assumptions of the model are tested.

Keywords: functional complexity, functional decomposition, development effort, technical difficulty, design team capability, regression analysis

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Authors: Rajkumar N. Ingle

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In this paper, the existence of a solution of nonlinear functional random differential equations of the first order is proved under caratheodory condition. The study of the functional random differential equation has got importance in the random analysis of the dynamical systems of universal phenomena. Objectives: Nonlinear functional random differential equation is useful to the scientists, engineers, and mathematicians, who are engaged in N.F.R.D.E. analyzing a universal random phenomenon, govern by nonlinear random initial value problems of D.E. Applications of this in the theory of diffusion or heat conduction. Methodology: Using the concepts of probability theory, functional analysis, generally the existence theorems for the nonlinear F.R.D.E. are prove by using some tools such as fixed point theorem. The significance of the study: Our contribution will be the generalization of some well-known results in the theory of Nonlinear F.R.D.E.s. Further, it seems that our study will be useful to scientist, engineers, economists and mathematicians in their endeavors to analyses the nonlinear random problems of the universe in a better way.

Keywords: Random Fixed Point Theorem, functional random differential equation, N.F.R.D.E., universal random phenomenon

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Authors: Panisa Harnpathananun

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This paper is 'Practical Experience Analysis' which aims to analyze critical obstacles hampering the growth of the functional milk industry and suggest recommendations to overcome those obstacles. Using the Sectoral Innovation System (SIS) along value chain analysis, it is found that restriction in regulation of milk disinfection process, difficulty of dairy entrepreneurs for health claim approval of functional food and beverage and lack of intermediary between entrepreneurs and certified units for certification of functional foods and milk are major causes that needed to be resolved. Consequently, policy recommendations are proposed to tackle the problems occurring throughout the value chain. For the upstream, a collaborative platform using the quadruple helix model is proposed in a pattern of effective dairy cooperatives. For the midstream, regulation issues of new process, extended shelf life (ESL) milk, or prolonged milk are necessary, which can be extended the global market opportunity. For the downstream, mechanism of intermediary between entrepreneurs and certified units can be assisted in certified process of functional milk, especially a process of 'health claim' approval.

Keywords: Thailand, functional milk, supply chain, quadruple helix, intermediary, functional food

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Authors: Abdulaziz Alkathiry

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Concussion is a common brain injury that affect physical and cognitive performance. While several studies indicated that adolescents are more likely to develop concussion, in the last decade concussion has been mainly explored in adults. Migraine has been identified as a common symptom reported after concussion and was tied with worse prognoses. Hence, we aimed to investigate the effect of migraine on functional performance and self-reported symptoms in children with concussion. This cross-sectional study involved 35 symptomatic children aged 9 – 17 years recruited within 1 year from their concussion injury at a tertiary balance center. Participants’ symptoms and functional performance were assessed using the post-concussion symptoms scale (PCSS) and the functional gait assessment (FGA) respectively. Concussed children with migraine showed significantly worse symptoms including fatigue, sleeping impairment, difficulty concentrating, and visual problems (P < 0.05). Functional performance didn’t show differences between concussed children with and without migraine. Although concussed children with and without migraine didn’t show any differences on functional performance, worse cognitive symptoms were found in concussed children with migraine. A customized treatment approach is indicated in the presence of migraine for the management of children with concussion. Keywords: Concussion; Migraine; Balance; Post-Concussion Symptoms Scale; Functional Gait Assessment

Keywords: concussion, migraine, post-concussion symptoms scale, functional gait assessment, balance

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Authors: Marinela Istrate, Ionel Muntele, Alexandru Bănică

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The authors propose the identification, analysis and prognosis of the quantitative and qualitative evolution of the elderly population in the functional urban areas. The present paper takes into account the analysis of some representative indicators (the weight of the elderly population, ageing index, dynamic index of economic ageing of productive population etc.) and the elaboration of an integrated indicator that would help differentiate the population ageing forms in the 48 functional urban areas that were defined based on demographic and social-economic criteria for all large and medium cities in Romania.

Keywords: ageing, demographic transition, functional urban areas, spatial resilience

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Authors: Debesh R. Roy

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The fundamental issue in understanding the origin and growth mechanism of nanomaterials, from a fundamental unit is a big challenging problem to the scientists. Recently, an immense attention is generated to the researchers for prediction of exceptionally stable atomic cluster units as the building units for future smart materials. The present study is a systematic investigation on the stability and electronic properties of a series of bimetallic (semiconductor-alkaline earth) clusters, viz., BxMg3 (x=1-5) is performed, in search for exceptional and/ or unusual stable motifs. A very popular hybrid exchange-correlation functional, B3LYP as proposed by A. D. Becke along with a higher basis set, viz., 6-31+G[d,p] is employed for this purpose under the density functional formalism. The magic stability among the concerned clusters is explained using the jellium model. It is evident from the present study that the magic stability of B4Mg3 cluster arises due to the jellium shell closure.

Keywords: atomic clusters, density functional theory, jellium model, magic clusters, smart nanomaterials

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Authors: Alvaro Ramírez, Martín Muñoz-Morales, Ester L. Fernández, Javier Llanos

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Carbon blacks are value-added materials typically produced through the incomplete combustion or thermal decomposition of hydrocarbons. This material has been used as catalysts in many different applications, but in last decade it has been explored its potential in green chemistry applications. Among them, the electrochemical production of H2O2 has attracted many interests because of their properties as high oxidant capacity or their industrial interest as bleaching agent. Carbon blacks are commonly used in this application in a catalytic ink that it is drop-casted on supporting electrodes and act as catalysts for the electrochemical production of H₂O₂ through oxygen reduction reaction (ORR). However, according with the different structural and electrochemical behavior of each type, applications might be different. In this line the term ‘carbon black’, has to be considered as a generic name that do not guarantee any properties if any further description was mentioned. In fact, different specific surface area, surface functional groups, porous structure and electro catalysts effect seem very important for electrochemical applications and considerable differences were found during the analysis of four type of carbon blacks. Thus, the aim of this work is to study the evolution of main properties already mentioned to differentiate among some types of carbon blacks and the suitable ones for the ORR to produce H₂O₂ with improved selectivity and efficiency. Results indicate that number and size of porous is one of the key parameters but also the surface functional groups both highly related to the overall process efficiency.

Keywords: carbon blacks, oxygen reduction reaction, hydrogen peroxide, porosity, surface functional groups

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Authors: Binod Duwadi

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This article examines the language and literacy practices of English Code-mixing in Nepalese Classroom. Situating the study within an ecological framework, a systematic functional linguistic (SFL) approach was used to analyze students writing in two Neplease schools. Data collection included interviews with teachers, classroom observations, instructional materials, and focal students’ writing samples. Data analyses revealed vastly different language ecologies between the schools owing to sharp socioeconomic stratification, the structural organization of schools, and the pervasiveness of standard language ideology, with stigmatizes English code mixing (ECM) and privileges Standard English in schools. Functional analysis of students’ writing showed that the nature of the writing tasks at the schools created different affordances for exploiting lexicogrammatically choices for meaning making-enhancing them in the case of one school but severely restricting them in the case of another- perpetuating the academic disadvantage for code mixing speakers. Recommendations for structural and attitudinal changes through teacher training and implementation of approaches that engage students’ bidialectal competence for learning are made as important first steps towards addressing educational inequities in Nepalese schools.

Keywords: code-mixing, ecological perspective, systematic functional approach, language and identity

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Authors: Debajyoti Mukherjee, Arathy B. S., Arpita Sahu, Saranga P. Pogula

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A functional model to mimic the functional correctness of a neural network compute accelerator IP is very crucial for design validation. Neural network workloads are based on a Brain Floating Point (BF-16) data type. The major challenge we were facing was the incompatibility of GCC compilers to the BF-16 datatype, which we addressed with a native BF-16 generator integrated into our functional model. Moreover, working with big GEMM (General Matrix Multiplication) or SpMM (Sparse Matrix Multiplication) Work Loads (Dense or Sparse) and debugging the failures related to data integrity is highly painstaking. In this paper, we are addressing the quality challenge of such a complex neural network accelerator design by proposing a functional model-based scoreboard or software model using SystemC. The proposed functional model executes the assembly code based on the ISA of the processor IP, decodes all instructions, and executes as expected to be done by the DUT. The said model would give a lot of visibility and debug capability in the DUT, bringing up micro-steps of execution.

Keywords: ISA, neural network, Brain Float-16, DUT

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Authors: Jae-Woo Kim, Kyung-Jung Lee, Hyun-Sik Ahn

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This paper presents a design methodology for the motor driven automotive subsystems with the consideration of the functional safety. There are many such modules in vehicles which use DC/AC motors for an electronic throttle control system, a motor driven power steering, a motor driven seat belt systems and for HVAC systems. The functional safety for the automotive electrical and electronic parts are standardized as ISO 26262, but the development procedure is very complex to be followed. We focus on the functional safe motor controller design process and show the designed motor controller hardware satisfies the required safety integrity level by using metric calculations with the safety mechanism.

Keywords: AUTOSAR, MDPS, Simulink, software component

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Authors: Debajyoti Mukherjee, Arathy B. S., Arpita Sahu, Saranga P. Pogula

Abstract:

A Functional Model to mimic the functional correctness of a Neural Network Compute Accelerator IP is very crucial for design validation. Neural network workloads are based on a Brain Floating Point (BF-16) data type. The major challenge we were facing was the incompatibility of gcc compilers to BF-16 datatype, which we addressed with a native BF-16 generator integrated to our functional model. Moreover, working with big GEMM (General Matrix Multiplication) or SpMM (Sparse Matrix Multiplication) Work Loads (Dense or Sparse) and debugging the failures related to data integrity is highly painstaking. In this paper, we are addressing the quality challenge of such a complex Neural Network Accelerator design by proposing a Functional Model-based scoreboard or Software model using SystemC. The proposed Functional Model executes the assembly code based on the ISA of the processor IP, decodes all instructions, and executes as expected to be done by the DUT. The said model would give a lot of visibility and debug capability in the DUT bringing up micro-steps of execution.

Keywords: ISA (instruction set architecture), NN (neural network), TLM (transaction-level modeling), GEMM (general matrix multiplication)

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Authors: Manar Y. Abd El-Aziz, Alyaa E. Morgham, Amira A. El-Fallal, Heba Tolla E. Abo El Naga

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Sport wears almost preferred with knitted fabrics, specially interlock construction. But, there is a need for higher comfortability and functional properties for fabrics to be more fitted to this application. This study compared cotton and polyester microfibers and blended them to improve the functional activity of interlock in sport wear by mercerized and non-mercerized. also, fabric dyeing and dyeability are affected by mercerization. Many functional properties, such as UV protection as well as antimicrobial activity. The changes in different mechanical as well as physical properties were investigated. The washing fastness properties of the dyed fabrics are also given. The changes in moisture regain, loss in weight, and burst and burst elongation for all mercerized fabrics have been studied.

Keywords: interlock, mercirization, dyeability, function properties, moisture management

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Authors: Yun-Ching Tu, Yu-Chun Chih

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People with aphasia (PWA) may have communicative difficulties in their daily lives, but research on functional communication in aphasia is still limited in Taiwan. The aim of the study was to investigate the impact of aphasia-related factors on functional communication assessment. This study adopted a convenience sampling method. Thirty aphasic participants participated in the study. During the test, the examiner would ask questions that are encountered in daily life and record the participant‘s responses. Some questions would provide pictures to simulate situations in daily life. The results showed that the non-fluent aphasia group performed significantly worse than the fluent aphasia group. In addition, patients with severe aphasia performed significantly lower scores than patients with moderate aphasia and mild aphasia. However, group differences in the chronic stage and acute stage were not significant. In sum, since communication in daily life is diverse and language is still needed in the communication process, patients with aphasia who have better language ability may have relatively better functional communication. In contrast, the more severely impaired the language ability of a patient with aphasia is, the more functional communication will be affected, resulting in poor communication performance in daily life.

Keywords: adult, aphasia, assessment, functional communication

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Authors: Savaş Karpuz, Sami Küçükşen

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The aim of this study is to investigate the effectiveness of neurological rehabilitation in patients with traumatic brain injury. Participants were 45 consecutive adults with traumatic brain injury who were received the neurologic rehabilitation. Sociodemographic characteristics of the patients, the cause of the injury, the duration of the coma and posttraumatic amnesia, the length of stay in the other inpatient clinics before rehabilitation, the time between injury and admission to the rehabilitation clinic, and the length of stay in the rehabilitation clinic were recorded. The differences in functional status between admission and discharge were determined with Disability Rating Scale (DRS), Functional Independence Measure (FIM), and Functional Ambulation Scale (FAS) and levels of cognitive functioning determined with Ranchos Los Amigos Scale (RLAS). According to admission time, there was a significant improvement identified in functional status of patients who had been given the intensive in-hospital cognitive rehabilitation program. At discharge time, the statistically significant differences were obtained in DRS, FIM, FAS and RLAS scores according to admission time. Better improvement in functional status was detected in patients with lower scores in DRS, and higher scores FIM and RLAS scores at the entry time. The neurologic rehabilitation significantly affects the recovery of functional status after traumatic brain injury.

Keywords: traumatic brain injury, rehabilitation, functional status, neurological

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Authors: Michal Brazda, Miroslav Urbanek, Martina Koukolikova

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This work focuses on the development of functional surfaces and edges for cutting and forming tools created through the Directed Energy Deposition (DED) technology. In the context of growing challenges in modern engineering, additive technologies, especially DED, present an innovative approach to manufacturing tools for forming and cutting. One of the key features of DED is its ability to precisely and efficiently deposit Fully dense metals from powder feedstock, enabling the creation of complex geometries and optimized designs. Gradually, it becomes an increasingly attractive choice for tool production due to its ability to achieve high precision while simultaneously minimizing waste and material costs. Tools created using DED technology gain significant durability through the utilization of high-performance materials such as nickel alloys and tool steels. For high-temperature applications, Nimonic 80A alloy is applied, while for cold applications, M2 tool steel is used. The addition of ceramic materials, such as tungsten carbide, can significantly increase the tool's resistance. The introduction of functionally graded materials is a significant contribution, opening up new possibilities for gradual changes in the mechanical properties of the tool and optimizing its performance in different sections according to specific requirements. In this work, you will find an overview of individual applications and their utilization in the industry. Microstructural analyses have been conducted, providing detailed insights into the structure of individual components alongside examinations of the mechanical properties and tool life. These analyses offer a deeper understanding of the efficiency and reliability of the created tools, which is a key element for successful development in the field of cutting and forming tools. The production of functional surfaces and edges using DED technology can result in financial savings, as the entire tool doesn't have to be manufactured from expensive special alloys. The tool can be made from common steel, onto which a functional surface from special materials can be applied. Additionally, it allows for tool repairs after wear and tear, eliminating the need for producing a new part and contributing to an overall cost while reducing the environmental footprint. Overall, the combination of DED technology, functionally graded materials, and verified technologies collectively set a new standard for innovative and efficient development of cutting and forming tools in the modern industrial environment.

Keywords: additive manufacturing, directed energy deposition, DED, laser, cutting tools, forming tools, steel, nickel alloy

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Authors: Adesola Odole, Nse Odunaiya, Samuel Adewale

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Chronic Mechanical Low Back Pain (CMLBP) is prevalent in the aging population; some studies have documented the association among pain intensity, functional disability and physical activity in the general population but very few studies in the elderly. This study was designed to investigate the association among pain intensity, functional disability and physical activity of elderly individuals with CMLBP in the University College Hospital (UCH), Ibadan, Nigeria and also to determine the difference in physical activity, pain intensity and functional disability between males and females. A total of 96 participants diagnosed with CMLBP participated in this cross-sectional survey. They were conveniently sampled from selected units in the UCH, Ibadan, Nigeria. Data on sex, marital status, occupation and duration of onset of pain of participants were obtained from the participants. The Physical Activity Scale for the Elderly, Visual Analogue Scale and Oswestry Disability Questionnaire were used to measure the physical activity, pain intensity and functional disability of the participants respectively. Data was analysed using Spearman correlation, independent t-test; and α was set at 0.05. Participants (25 males, 71 females) were aged 69.64±7.43 years. The majority (76.0%) of the participants were married, and over half (55.2%) were retirees. Participants’ mean pain intensity score was 5.21±2.03 and mean duration of onset of low back pain was 63.63 ± 90.01 months. The majority (67.6%) of the participants reported severe to crippled functional disability. Their mean functional disability was 46.91 ± 13.99. Participants’ mean physical activity score was 97.47 ± 82.55. There was significant association between physical activity and pain intensity (r = -0.21, p = 0.04). There was significant association between physical activity and functional disability (r = -0.47, p = 0.00). Male (87.26 ± 79.94) and female (101.07 ± 83.71) participants did not differ significantly in physical activity (t = 0.00, p = 0.48). In addition, male (5.48 ± 2.06) and female (5.11 ± 2.02) participants’ pain intensity were comparable (t = 0.26, p = 0.44). There was also no significant difference in functional disability (t = 0.05, p = 0.07) between male (42.56 ±13.85) and female (48.45 ± 13.81) participants. It can be concluded from this study that majority of the elderly individuals with chronic mechanical low back pain had a severe to crippled functional disability. Those who reported increased physical activity had reduced pain intensity and functional disability. Male and female elderly individuals with chronic mechanical low back pain are comparable in their pain intensity, functional disability, and physical activity. Elderly individuals with CMLBP should be educated on the importance of participating in physical activity which could reduce their pain symptoms and improve functional disability.

Keywords: elderly, functional disability, mechanical low back pain, pain intensity, physical activity

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Authors: Lídia E. O. Cruz, Adriano P. C. Calvo, Renato J. Soares, Regiane A. Carvalho

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Individuals with non-specific chronic low back pain may present altered movement patterns during functional activities. However, muscle behavior before and after performing a functional task with different load conditions is not yet fully understood. The aim of this study is to analyze lumbar muscle activity before and after performing the functional task of picking up and placing an object on the ground (with and without load) in individuals with nonspecific chronic low back pain. 20 subjects with nonspecific chronic low back pain and 20 healthy subjects participated in this study. A surface electromyography was performed in the ilio-costal, longissimus and multifidus muscles to evaluate lumbar muscle activity before and after performing the functional task of picking up and placing an object on the ground, with and without load. The symptomatic participants had greater lumbar muscle activation compared to the asymptomatic group, more evident in performing the task without load, with statistically significant difference (p = 0,033) between groups for the right multifidus muscle. This study showed that individuals with nonspecific chronic low back pain have higher muscle activation before and after performing a functional task compared to healthy participants.

Keywords: chronic low back pain, functional task, lumbar muscles, muscle activity

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Authors: Mauludi Ariesto Pamungkas, Wafa Maftuhin

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Gallium with three outer electrons commonly are used as dopants of silicon to make it P type and N type semiconductor respectively. Silicene, one-atom-thick silicon layer is one of emerging two dimension materials after the success of graphene. The effects of Gallium doping on electronic structure of silicine are investigated by using first principle calculation based on Density Functional Theory (DFT) calculation and norm conserving pseudopotential method implemented in ABINIT code. Bandstructure of Pristine silicene is similar to that of graphene. Effect of Ga doping on bandstructure of silicene depend on the position of Ga adatom on silicene

Keywords: silicene, effects of Gallium doping, Density Functional Theory (DFT), graphene

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Authors: Adebola Ajayi, Olakunle M. Makanjuola

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Effect of sprouting period on proximate, functional and mineral properties of malted sorghum flour was evaluated. The study was carried out to determine the proximate, functional and mineral properties of sprouting period on malted sorghum flour produced. The malted sorghum flour was obtained by sorting, weighing, washing, steeping, draining, germination, drying, dry milling, sieving. Malted sorghum flour was evaluated for proximate composition, functional properties and mineral contents. Moisture, protein, fat content, crude fiber, ash contents and carbohydrate of 24 and 48 hours, were in the range of 10.50-11.0, 11.17-11.17, 1.50-4.00, 2.50-1.50, 1.50-1.54 and 73.15-70.79% respectively. Bulk density ranged between 0.64 and 0.59g/ml, water and oil absorption capacities ranged between 139.3 and 150.0 and 217.3 and 222.7g/g respectively. Calcium, Magnesium, Zinc, Iron and Manganese were also range of 12.5, 59.3-60.0, 3.22-3.25, 3.80-3.90 and 3.22-3.25 mg/100g respectively. The results indicate that the germination of red sorghum resulted in the enhancement of the nutritional quality and its functional properties.

Keywords: sprouting, sorghum, malted sorghum flour, cabinet dryer

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Authors: Shib Shankar Banerjeea, Andreas Ferya, Gert Heinricha, Amit Das

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Recently, the growing need for the development of soft robots consisting of highly deformable and compliance materials emerge from the serious limitations of conventional service robots. However, one of the main challenges of soft robotics is to develop such compliance materials, which facilitates the design of soft robotic structures and, simultaneously, controls the soft-body systems, like soft artificial muscles. Generally, silicone or acrylic-based elastomer composites are used for soft robotics. However, mechanical performance and long-term reliabilities of the functional parts (sensors, actuators, main body) of the robot made from these composite materials are inferior. This work will present the development and characterization of robust super-soft programmable elastomeric materials from crosslinked natural rubber that can serve as touch and strain sensors for soft robotic arms with very high elastic properties and strain, while the modulus is altered in the kilopascal range. Our results suggest that such soft natural programmable elastomers can be promising materials and can replace conventional silicone-based elastomer for soft robotics applications.

Keywords: elastomers, soft materials, natural rubber, sensors

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Authors: Bartłomiej K. Sołtysik, Agnieszka Guligowska, Łukasz Kroc, Małgorzata Pigłowska, Elizavetta Fife, Tomasz Kostka

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Introduction: Functional capacity is one of the basic determinants of health in older age. Functional capacity may be influenced by multiple disorders, including cardiovascular and metabolic diseases. Nevertheless, there is relatively little evidence regarding the association of functional status and cardiometabolic risk factors. Aim: The aim of this research is to check possible association between functional capacity and cardiovascular risk factor in a group of younger seniors. Materials and Methods: The study group consisted of 300 participants aged 60-65 years (50% were women). Total cholesterol (TC), triglycerides (TG), high density lipoprotein cholesterol (HDL-C), low density lipoprotein cholesterol (LDL-C), glucose, uric acid, body mass index (BMI), waist-to-height ratio (WHtR) and blood pressure were measured. Smoking status and physical activity level (by Seven Day Physical Activity Recall Questionnaire ) were analysed. Functional status was assessed with the Timed Up and Go (TUG) Test. The data were compared according to gender, and then separately for both sexes regarding prolonged TUG score (>7 s). The limit of significance was set at p≤0.05 for all analyses. Results: Women presented with higher serum lipids and longer TUG. Men had higher blood pressure, glucose, uric acid, the prevalence of hypertension and history of heart infarct. In women group, those with prolonged TUG displayed significantly higher obesity rate (BMI, WHTR), uric acid, hypertension and ischemic heart disease (IHD), but lower physical activity level, TC or LDL-C. Men with prolonged TUG were heavier smokers, had higher TG, lower HDL and presented with higher prevalence of diabetes and IHD. Discussion: This study shows association between functional status and risk profile of cardiometabolic disorders. In women, the relationship of lower functional status to cardiometabolic diseases may be mediated by overweight/obesity. In men, locomotor problems may be related to smoking. Higher education level may be considered as a protective factor regardless of gender.

Keywords: cardiovascular risk factors, functional capacity, TUG test, seniors

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Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

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In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also, we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results have shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR, and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: hydrogen bonding, density functional theory (DFT), natural bond orbitals (NBO), cooperativity effect

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Authors: J. Prathap Kumar, G. Vaitheeswaran

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The present study investigates the role of ammonium and potassium ion in the electronic, bonding and optical properties of dinitramide salts due to their stability and non-toxic nature. A detailed analysis of bonding between NH₄ and K with dinitramide, optical transitions from the valence band to the conduction band, absorption spectra, refractive indices, reflectivity, loss function are reported. These materials are well known as oxidizers in solid rocket propellants. In the present work, we use full potential linear augmented plane wave (FP-LAPW) method which is implemented in the Wien2k package within the framework of density functional theory. The standard DFT functional local density approximation (LDA) and generalized gradient approximation (GGA) always underestimate the band gap by 30-40% due to the lack of derivative discontinuities of the exchange-correlation potential with respect to an occupation number. In order to get reliable results, one must use hybrid functional (HSE-PBE), GW calculations and Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. It is very well known that hybrid functionals GW calculations are very expensive, the later methods are computationally cheap. The new developed TB-mBJ functionals use information kinetic energy density along with the charge density employed in DFT. The TB-mBJ functionals cannot be used for total energy calculations but instead yield very much improved band gap. The obtained electronic band gap at gamma point for both the ammonium dinitramide and potassium dinitramide are found to be 2.78 eV and 3.014 eV with GGA functional, respectively. After the inclusion of TB-mBJ, the band gap improved by 4.162 eV for potassium dinitramide and 4.378 eV for ammonium dinitramide. The nature of the band gap is direct in ADN and indirect in KDN. The optical constants such as dielectric constant, absorption, and refractive indices, birefringence values are presented. Overall as there are no experimental studies we present the improved band gap with TB-mBJ functional following with optical properties.

Keywords: ammonium dinitramide, potassium dinitramide, DFT, propellants

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Authors: Shailendra Natraj, Kristin Paetzold, B. R. Katzy

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The significant role of technology in strategic business decisions has created the need for executives who understand technology and recognize profitable applications to products, services and processes. The role of CTO’s is very complex within technology-based firms, which stretches from the technology aspects to the strategic goal and vision of the firm. Often the roles of CTOs scales from as functional leaders, strategic leaders or supera- functional leaders. In most of the companies the roles are unclear and fuzzy. We in our research are trying to explore each of the orientation and link between leadership types (functional, strategic and super functional) of CTOs, responsibilities, credibility and strategic and conceptual responsibilities. Approach: We conducted a comprehensive literature review with the available databank sources. Results: From the conducted literature review we could identify that most of the research work conducted so far were mainly distributed between roles and responsibilities of CTOs. The available sources pointed were limited to roles of CTOs as functional leaders. Contribution: In our findings based on the literature review, we could identify that apart from the conducted research what so far has not been focused yet are (a) The leadership types (mainly) strategic and super-functional leaders) of CTOs, (b) the responsibilities and credibility of CTOs and (c) the strategic and conceptual responsibilities of CTOs.

Keywords: CTO, chief technology officer, strategy, technology leaders

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Authors: Skirmante Mozuriunaite

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Contemporary metropolitan areas and large cities are dynamic, rapidly growing and continuously changing. Thus, urban transformations and mutations are not a new phenomenon, but rather a continuous process. Basic factors of urban transformation are related to development of technologies, globalisation, lifestyle, etc., which, in combination with local factors, have generated an extremely great variety of urban development conditions. This article discusses the main urbanisation processes in Lithuania during last 50 year period and social factors affecting urban functional mutations.

Keywords: dispersion, functional mutations, urbanization, urban mutations, social factors

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Authors: Mahdi Jalili

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Functional connectivity in the human brain can be represented as a network using electroencephalography (EEG) signals. Network representation of EEG time series can be an efficient vehicle to understand the underlying mechanisms of brain function. Brain functional networks – whose nodes are brain regions and edges correspond to functional links between them – are characterized by neurobiologically meaningful graph theory metrics. This study investigates the degree to which graph theory metrics are sex dependent. To this end, EEGs from 24 healthy female subjects and 21 healthy male subjects were recorded in eyes-closed resting state conditions. The connectivity matrices were extracted using correlation analysis and were further binarized to obtain binary functional networks. Global and local efficiency measures – as graph theory metrics– were computed for the extracted networks. We found that male brains have a significantly greater global efficiency (i.e., global communicability of the network) across all frequency bands for a wide range of cost values in both hemispheres. Furthermore, for a range of cost values, female brains showed significantly greater right-hemispheric local efficiency (i.e., local connectivity) than male brains.

Keywords: EEG, brain, functional networks, network science, graph theory

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Authors: Ali Kara, Asim Olgun, Sevgi Sozugecer, Sahin Ozel, Kubra Nur Yildiz, P. Sevinç, Abdurrahman Kuresh, Guliz Turhan, Duygu Gulgun

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The synthetic dyes, one of the most hazardous chemical compound classes, are important potential water pollutions since their presence in water bodies reduces light penetration, precluding the photosynthesis of aqueous flora and causing various diseases. Some the synthetic dyes are highly toxic and/or carcinogenic, and their biodegradation can produce even more toxic aromatic amines. The adsorption procedure is one of the most effective means of removing synthetic dye pollutants, and has been described in a number of previous studies by using the functional polymers. In this study, we investigated the removal of synthetic dyes from aqueous solution by using a functional polymer as an adsorbent material. The effect of initial solution concentration, pH, and contact time on the adsorption capacity of the adsorbent were studied in details. The results showed that functional polymer has a potential to be used as cost-effective and efficient adsorbent for the treatment of aqueous solutions from textile industries.

Keywords: functional polymers, synhetic dyes, adsorption, physicochemical parameters

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Authors: M. Taibeche, L. Guerbous, M. Kechouane, R. Nedjar, T. Zergoug

Abstract:

It is known that Y2O3 Material is the most important among the sesquioxides within the general class of refractory ceramics. Indeed, this compound has many applications such as sintering optical windows, components for rare-earth doped lasers as well as inorganic scintillators in the detection scintillation. In particular Eu2+ and Ce3+ are favored dopants in many the scintillators due to its allowed optical 5d-4f transition. In this work, we present new results concerning structural and electronic properties of Ce-doped Y2O3, investigated by density functional theory (DFT), using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional and DFT+U two approaches. When, we compared the results from the two methods we obtain a good agreement available experimental data. Furthermore, the effect of cerium on the material has also been studied and discussed in the same framework.

Keywords: DFT, vienne ab initio simulation packages, scintillators, Heyd–Scuseria–Ernzerhof (HSE) hybrid functional

Procedia PDF Downloads 478

Authors: Pranav Gunhal., Krish Jhurani

Abstract:

This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.

Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling

Procedia PDF Downloads 80

Authors: C. S. Marques, M. J. Reis Lima, J. Oliveira, E. Teixeira-Lemos

Abstract:

The growing concerns for physical wellbeing and health have been reflected in the way we choose food in our table. Nowadays, we are all more informed consumers and choose healthier foods. On the other hand, stroke, cancer and atherosclerosis may be somehow minimized by the intake of some bioactive compounds present in food, the so-called nutraceuticals and functional foods. The aim of this work was to make a revision of the published studies about the effects of some bioactive compounds, namely lycopene in human health, in the prevention of diseases, thus playing the role of a functional food. Free radical in human body can induce cell damage and consequently can be responsible for the development of some cancers and chronic diseases. Lycopene is one of the most powerful antioxidants known, being the predominant carotenoid in tomato. The respective chemistry, bioavailability, and its functional role in the prevention of several diseases will be object of this work. On the other hand the inclusion of lycopene in some foods can also be made by biotechnology and represents a way to recover the wastes in the tomato industry with nutritional positive effects in health.

Keywords: tomato, lycopene, bioavailability, functional foods, carotenoids, cancer and antioxidants

Procedia PDF Downloads 578