Search results for: density functional theoretical

Authors: Christian H. Sanabria-Montaña, Rodrigo Huerta-Quintanilla

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A lattice network is a special type of network in which all nodes have the same number of links, and its boundary conditions are periodic. The most basic lattice network is the ring, a one-dimensional network with periodic border conditions. In contrast, the Cartesian product of d rings forms a d-dimensional lattice network. An analytical expression currently exists for the clustering coefficient in this type of network, but the theoretical value is valid only up to certain connectivity value; in other words, the analytical expression is incomplete. Here we obtain analytically the clustering coefficient expression in d-dimensional lattice networks for any link density. Our analytical results show that the clustering coefficient for a lattice network with density of links that tend to 1, leads to the value of the clustering coefficient of a fully connected network. We developed a model on criminology in which the generalized clustering coefficient expression is applied. The model states that delinquents learn the know-how of crime business by sharing knowledge, directly or indirectly, with their friends of the gang. This generalization shed light on the network properties, which is important to develop new models in different fields where network structure plays an important role in the system dynamic, such as criminology, evolutionary game theory, econophysics, among others.

Keywords: clustering coefficient, criminology, generalized, regular network d-dimensional

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Authors: Errol J. Haarhoff

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Housing in New Zealand, particularly in Auckland, is dominated by low-density suburbs. Over the past 20 years, housing intensification policies aimed to curb outward low-density sprawl and to concentrate development within an urban boundary have been implemented. This requires the greater deployment of attached housing typologies such apartments, duplexes and terrace housing. There has been strong market response and uptake for higher density development, with the number of building approvals received by the Auckland Council for attached housing units increasing from around 15 percent in 2012/13, to 54 percent in 2017/18. A key question about intensification and strong market uptake in a city where lower density has been the norm, is whether higher density neighborhoods will deliver necessary housing satisfaction? This paper reports on the findings to a questionnaire survey and focus group discussions probing resident perceptions to living at higher density in relation to their dwellings, the neighborhood and their sense of community. The findings reveal strong overall housing satisfaction, including key aspects such as privacy, noise and living in close proximity to neighbors. However, when residents are differentiated in terms of length of tenure, age or whether they are bringing up children, greater variation in satisfaction is detected. For example, residents in the 65-plus age cohort express much higher levels of satisfaction, when compared to the 18-44 year cohorts who more likely to be binging up children. This suggests greater design sensitivity to better accommodate the range of household types. Those who have live in the area longer express greater satisfaction than those with shorter duration, indicating time for adaption to living at higher density. Findings strongly underpin the instrumental role that the public amenities play in overall housing satisfaction and the emergence of a strong sense of community. This underscores the necessity for appropriate investment in the public amenities often lacking in market-led higher density housing development. We conclude with an evaluation of the PPP model, and its part in delivering housing satisfaction. The findings should be of interest to cities, housing developers and built environment professional pursuing housing policies promoting intensification and higher density.

Keywords: medium density, housing satisfaction, neighborhoods, sense of community

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Authors: O. Rozita, N. M. Nik Aziz

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High-density planting is usually recommended for a small area of planting in order to increase production. The normal planting distance for cocoa (Theobroma cacao L.) in Malaysia is 3 m x 3 m. The study was conducted at Cocoa Research and Development Centre, Malaysia Cocoa Board, Jengka, Pahang with the objectives to evaluate the suitability of seven cocoa clones under four different planting densities and to study the interaction between cocoa clones and planting densities. The study was arranged in the split plot with randomized complete block design and replicated three times. The cocoa clone was assigned as the main plot and planting density was assigned as a subplot. The clones used in this study were PBC 123, PBC 112, MCBC4, MCBC 5, QH 1003, QH 22, and BAL 244. The planting distance were 3 m x 3 m (1000 stands/ha), 3 m x 1.5 m (2000 stands/ha), 3 m x 1 m (3000 stands/ha) and (1.5 m x 1.5 m) x 3 m (3333 stands/ha). Evaluation on yield performance was carried out for seven years. Clones of PBC 123, QH 1003, and QH 22 obtained the higher yield, meanwhile MCBC 4, MCBC 5, and BAL 244 obtained the lowest yield. In general, high-density planting can increase cocoa production with good management practices. Among the cocoa management practices, the selection of suitable clones with small branching habits and moderately vigorous and proper pruning activity were the most important factor in high-density planting.

Keywords: clones, management, planting density, Theobroma cacao, yield

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Authors: Ye Ling, Jiang Yuting, Ruan Haihui

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Zinc ion capacitors (ZICs) have garnered tremendous interest recently from researchers due to the perfect integration of batteries and supercapacitors (SC). However, ZICs are currently still facing two major challenges, one is low specific capacitance because of the limited capacity of capacitive cathode materials. In this work, TiN/CNC composites were obtained by a creative method composed of simple mixing and calcination treatment of tetrabutyl titanate (TBOT) and ZIF-8. The formed TiN particles are of ultra-small size and distributed uniformly on the nanoporous carbon matrix, which enhances the conductivity of the composites and the micropores caused by the evaporation of zinc during the calcination process and can serve as the reservoir of electrolytes; both are beneficial to zinc ion storage. When it was used as a cathode with zinc metal and 2M ZnSO₄ as the anode and electrolyte, respectively, in a ZIC device, the assembled device delivered a maximum energy density as high as 153 Wh kg-¹ at a power density of 269.4 W kg-¹, which is superior to many ZICs as reported. Also, it can maintain an energy density of 83.7 Wh kg-¹ at a peak power density of 8.6 kW kg-¹, exhibiting good rate performance. Moreover, when it was charged/discharged for 5000 cycles at a current density of 5 A g-¹, it remained at 85.8% of the initial capacity with a Coulombic efficiency (CE) of nearly 100%.

Keywords: zinc ion capacitor, metal nitride, zif-8, supercapacitor

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Authors: Soraya Abtouche, Zeyneb Ghoualem, Syrine Daoudi, Lina Ouldmohamed, Xavier Assfeld

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This work reports density functional theory calculations of the optimized geometries, molecular reactivity, energy gap,and thermodynamic properties of the free base (H2P) and their Zn (II) metallated (ZnP), bearing one, two, or three carboxylic acid groups using the hybrid functional B3LYP, Cam-B3lYP, wb97xd with 6-31G(d,p) basis sets. When donating groups are attached to the molecular dye, the bond lengths are slightly decreased, which is important for the easy transfer of an electron from donating to the accepting group. For all dyes, the highest occupied molecular orbital/lowest occupied molecular orbital analysis results in positive outcomes upon electron injection to the semiconductor and subsequent dye regeneration by the electrolyte. The ionization potential increases with increasing conjugation; therefore, the compound dye attached to one carboxylic acid group has the highest ionization potential. The results show higher efficiencies of those sensitized with ZnP. These results have been explained, taking into account the electronic character of the metal ion, which acts as a mediator in the injection step, and, on the other hand, considering the number of anchoring groups to which it binds to the surface of TiO2.

Keywords: DSSC, porphyrin, TD-DFT, electronic properties, donor-acceptor groups

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Authors: Wu Yiqun, Weng Jiantao

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The human settlements of China are picked up from the land use vector map by interpreting the Thematic Map of 2014. This paper established the sustainable human settlements geographical division evaluation system and division model using GIS. The results show that: The density of human residential areas in China is different, and the density of sustainable human areas is higher, and the west is lower than that in the West. The regional differences of sustainable human settlements are obvious: the north is larger than that the south, the plain regions are larger than those of the hilly regions, and the developed regions are larger than the economically developed regions. The geographical distribution of the sustainable human settlements is measured by the degree of porosity. The degree of porosity correlates with the sustainable human settlement density. In the area where the sustainable human settlement density is high the porosity is low, the distribution is even and the gap between the settlements is low.

Keywords: GIS, geographical division, sustainable human settlements, China

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Authors: Noor Taleb Ismael, Areej Abd Al Kareem Al Titi, Ala'a Fayez Jaber

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Objectives: To investigate self-perceived functional performance among adults with IDD who are Jordanian residential care and rehabilitation centers residents. Also, to investigate their functional abilities (i.e., motor, and cognitive). In addition, to determine the motor and cognitive predictors of their functional performance. Methods: The study utilized a cross-sectional descriptive design; the sample included 180 individuals with IDD (90 males and 90 females) aged 18 to 75 years. The inclusion criteria encompassed: 1) Adults with a confirmed IDD by their physician’s professional and 2) residents in Jordanian Residential Care and Rehabilitation Centers affiliated with the Jordanian Ministry of Social Development. The exclusion criteria were: 1) bedridden or totally dependent on their care providers; 2) who had an accident or acquired neurological conditions. Researchers conducted semi-structured interviews to complete the outcome measures that include the Canadian Occupational Performance Measure (COPM), the Functional Independence Measure (FIM), the Montreal Cognitive Assessment (MoCA), the Mini-Mental Status Examination (MMSE), and the sociodemographic questionnaire. Data analyses consisted of descriptive statistics, analysis of frequencies, correlation, and regression analyses. Result: Individuals with IDD showed low functional performance in all daily life areas, including self-care, productivity, and leisure; there was severe cognitive impairment and poor independence and functional performance. (COPM Performance M= 1.433, SD±.57021, COPM Satisfaction M= 1.31, SD±.54, FIM M= 3.673, SD± 1.7918). Two predictive models were validated for the COPM performance and FIM total scores. First, significant predictors of high self-perceived functional performance on COPM were high scores on FIM Motor sub scores, FIM cognitive sub scores, young age, and having a high school educational level (R2=0.603, p=0.012). Second, significant predictors of high functional capacity on FIM were a high score on the COPM performance subscale, a high MMSE score, and having a cerebral palsy (CP) diagnosis (R2=0.671, p<0.001). Conclusions: Evaluating functional performance and associated factors is important in rehabilitation to provide better services and improve health and QoL for individuals with IDD. This study suggested conducting future studies targeting integrated individuals with IDD who live with their families in the communities.

Keywords: functional performance, intellectual and developmental disabilty, cognitive abilities, motor abilities

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Authors: Mariam Badmus, Bothina Manasreh

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Transition metal dichalcogenides (TMDs) have gained significant attention as two-dimensional (2D) materials due to their intrinsic band gaps and unique properties, which make them ideal candidates for electronic and photonic applications. Unlike graphene, which lacks a band gap, TMDs (MX₂, where M is a transition metal and X is a chalcogen such as sulfur, selenium, or tellurium) exhibit semiconductor behavior and can be exfoliated into monolayers, enhancing their properties. The properties of these materials are investigated using density functional theory, a quantum mechanical computational method to solve Schrodinger equation for many body problems to calculate electron density of the atoms involved on which the energy and properties of a system depend. They show promise for use in photodetectors, biosensors, memory devices, and other technologies in communications, health, and energy sectors. In particular, metallic TMDs, which lack an intrinsic band gap, benefit from doping with transition metals, this improves their electronic and optical properties. Doping monolayer TMDs yields more significant improvements than doping bulk materials. Notably, doping with metals such as vanadium enhances the magnetization of TMDs, expanding their potential applications in spintronics. This work highlights the effects of doping on TMDs and explores strategies for optimizing their performance for advanced technological applications.

Keywords: concentration, doping, magnetization, monolayer

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Authors: Nutnicha Wongpadungkiat, Suwit Siriwatanayotin, Aluck Thipayarat, Punchira Vongsawasdi, Chotika Viriyarattanasak

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Chicken products are major export product of Thailand. With a dramatically increasing consumption of chicken product in the world, there are abundant wastes from chicken meat processing industry. Recently, much research in the development of value-added products from chicken meat industry has focused on the production of protein hydrolysate, utilized as food ingredients for human diet and animal feed. The present study aimed to determine the effect of thermal pre-treatment on functional properties of chicken protein hydrolysate. Chicken breasts were heated at 40, 60, 80 and 100ºC prior to hydrolysis by Alcalase at 60ºC, pH 8 for 4 hr. The hydrolysate was freeze-dried, and subsequently used for assessment of its functional properties molecular weight by gel electrophoresis (SDS-PAGE). The obtained results show that increasing the pre-treatment temperature increased oil holding capacity and emulsion stability while decreasing antioxidant activity and water holding capacity. The SDS-PAGE analysis showed the evidence of protein aggregation in the hydrolysate treated at the higher pre-treatment temperature. These results suggest the connection between molecular weight of the hydrolysate and its functional properties.

Keywords: chicken protein hydrolysate, enzymatic hydrolysis, thermal pretreatment, functional properties

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Authors: Tanu Malik, Eusebe Gnonlonfoun, Eudes L. Anihouvi

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The rise of nutrition-related diseases, increase of health care cost, and the social perception that food could directly affect health have naturally created an environment conducive to the development of foods and beverages with an asserted health benefit. Consumer habits have turned considerably healthier in recent years and led to the demand for fortified and enhanced foods that could adequately provide health benefits beyond necessary nutrients for humans when they are consumed as part of the diet and regularly. These trends have developed a global market for functional foods, that grows annually and undoubtedly requires to be diversified. Product development appears thus as a key research priority for both the food industry and science sectors. The health benefits of these functional foods are summarized in two possible ways: either indirectly as a desired result of biogenic effect or through the direct interaction of ingested live microorganisms with the host (probiotic effect). This paper reviews functional foods and their beneficial health effects with a key focus on probiotics for the possible expansion of their use by the food industry in order to develop non-dairy based probiotics foods. Likewise, it reveals the need for more researches oriented towards an accurate understanding of the possible interaction between probiotic strains and the matrix and, on the other hand, the interaction between probiotic strains and some enzymes used during food manufacturing.

Keywords: functional foods, food industry, health benefits, probiotics

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Authors: D. Supaporn, B. Julaluk

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The purposes of this study were to study symptom cluster, functional status and quality of life of patients with chronic obstructive pulmonary disease (COPD), and to examine factors related to and predicting symptom cluster, functional status and quality of life of COPD patients. The sample was 180 COPD patients multi-stage random sampling from 4 hospitals in the eastern region, Thailand. The research instruments were 8 questionnaires and recorded forms measuring personal and illness data, co-morbidity, physical and psychological symptom, health status perception, social support, and regimen adherence, functional status and quality of life. Spearman rank and Pearson correlation coefficient, exploratory factors analysis and standard multiple regression were used to analyzed data. The findings revealed that two symptom clusters were generated: physical symptom cluster including dyspnea, fatigue and insomnia; and, psychological symptom cluster including anxiety and depression. Scores of physical symptom cluster was at moderate level while that of psychological symptom cluster was at low level. Scores on functional status, social support and overall regimen adherence were at good level whereas scores on quality of life and health status perception were at moderate level. Disease severity was positively related to physical symptom cluster, psychological symptom cluster and quality of life, and was negatively related to functional status at a moderate level (rs = .512, .509, .588 and -.611, respectively). Co-morbidity was positively related to physical symptom cluster and psychological symptom cluster at a low level (r = .179 and .176, respectively). Regimen adherence was negatively related to quality of life and psychological symptom cluster at a low level (r=-.277 and -.309, respectively), and was positively related to functional status at a moderate level (r=.331). Health status perception was negatively related to physical symptom cluster, psychological symptom cluster and quality of life at a moderate to high level (r = -.567, -.640 and -.721, respectively) and was positively related to functional status at a high level (r = .732). Social support was positively related to functional status (r=.235) and was negatively related to quality of life at a low level (r=-.178). Physical symptom cluster was negatively related to functional status (r= -.490) and was positively related to quality of life at a moderate level (r=.566). Psychological symptom cluster was negatively related to functional status and was positively related to quality of life at a moderate level (r= -.566 and .559, respectively). Disease severity, co-morbidity and health status perception could predict 40.2% of the variance of physical symptom cluster. Disease severity, co-morbidity, regimen adherence and health status perception could predict 49.8% of the variance of psychological symptom cluster. Co-morbidity, regimen adherence and health status perception could predict 65.0% of the variance of functional status. Disease severity, health status perception and physical symptom cluster could predict 60.0% of the variance of quality of life in COPD patients. The results of this study can be used for enhancing quality of life of COPD patients.

Keywords: chronic obstructive pulmonary disease, functional status, quality of life, symptom cluster

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Authors: Pavlo Selyshchev

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A theoretical approach to describe kinetic of heat transfer between an irradiated sample and environment is developed via formalism of the Complex systems and kinetic equations. The irradiated material is a metastable system with non-linear feedbacks, which can give rise to different regimes of buildup and annealing of radiation-induced defects, heating and heat transfer with environment. Irradiation with energetic particles heats the sample and produces defects of the crystal lattice of the sample. The crystal with defects accumulates extra (non-thermal) energy, which is transformed into heat during the defect annealing. Any increase of temperature leads to acceleration of defect annealing, to additional transformation of non-thermal energy into heat and to further growth of the temperature. Thus a non-linear feedback is formed. It is shown that at certain conditions of irradiation this non-linear feedback leads to self-oscillations of the defect density, the temperature of the irradiated sample and the heat transfer between the sample and environment. Simulation and analysis of these phenomena is performed. The frequency of the self-oscillations is obtained. It is determined that the period of the self-oscillations is varied from minutes to several hours depending on conditions of irradiation and properties of the sample. Obtaining results are compared with experimental ones.

Keywords: irradiation, heat transfer, non-linear feed-back, self-oscillations

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Authors: N. Smaoui, B. Chentouf

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The boundary stabilization problem of the rotating disk-beam system is a topic of interest in research studies. This system involves a flexible beam attached to the center of a disk, and the control and stabilization of this system have been extensively studied. This research focuses on the case where the center of mass is fixed in an inertial frame, and the rotation of the center is non-uniform. The system is represented by a set of nonlinear coupled partial differential equations and ordinary differential equations. The boundary stabilization problem of this system via a delayed boundary control is considered. We assume that the boundary control is either of a force type control or a moment type control and is subject to the presence of a constant time-delay. The aim of this research is threefold: First, we demonstrate that the rotating disk-beam system is well-posed in an appropriate functional space. Then, we establish the exponential stability property of the system. Finally, we provide numerical simulations that illustrate the theoretical findings. The research utilizes the semigroup theory to establish the well-posedness of the system. The resolvent method is then employed to prove the exponential stability property. Finally, the finite element method is used to demonstrate the theoretical results through numerical simulations. The research findings indicate that the rotating disk-beam system can be stabilized using a boundary control with a time delay. The proof of stability is based on the resolvent method and a variation of constants formula. The numerical simulations further illustrate the theoretical results. The findings have potential implications for the design and implementation of control strategies in similar systems. In conclusion, this research demonstrates that the rotating disk-beam system can be stabilized using a boundary control with time delay. The well-posedness and exponential stability properties are established through theoretical analysis, and these findings are further supported by numerical simulations. The research contributes to the understanding and practical application of control strategies for flexible structures, providing insights into the stability of rotating disk-beam systems.

Keywords: rotating disk-beam, delayed force control, delayed moment control, torque control, exponential stability

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Authors: Michiko Miyamoto

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The market for "functional foods" and "foods with functional claims" that are effective in maintaining and improving health, has expanded year by year due to the entry of major food and beverage manufacturers following the introduction of the specified health food system in 1991 in Japan. To bring health claims related products or services to the market, it is necessary to let consumers to learn about these products or services; an effective marketing through advertising are important. This research proposes a framework for an effective advertisement medium for the food supplement industry by using survey data of 2,500 people.

Keywords: functional foods, dietary supplements, marketing strategy, structural equation modeling

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Authors: A. Abada, S. Hiadsi, T. Ouahrani, B. Amrani, K. Amara

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Using the first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT), we have investigated the electronic structure and magnetism of some Co2- based full Heusler alloys, namely Co2ZrGe and Co2NbB. The calculations show that these compounds are to be half-metallic ferromagnets (HMFs) with a total magnetic moment of 2.000 µB per formula unit, well consistent with the Slater-Pauling rule. Our calculations show indirect band gaps of 0.58 eV and 0.47 eV in the minority spin channel of density of states (DOS) for Co2ZrGe and Co2NbB, respectively. Analysis of the DOS and magnetic moments indicates that their magnetism is mainly related to the d-d hybridization between the Co and Zr (or Nb) atoms. The half metallicity is found to be robust against volume changes and the two alloys kept a 100% of spin polarization at the Fermi level. In addition, an atom inside molecule AIM formalism and an electron localization function ELF were also adopted to study the bonding properties of these compounds, building a bridge between their electronic and bonding behavior. As they have a good crystallographic compatibility with the lattice of semiconductors used industrially and negative calculated cohesive energies with considerable absolute values these two alloys could be promising magnetic materials in the spintronics field.

Keywords: half-metallic ferromagnets, full Heusler alloys, magnetic properties, electronic properties

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Authors: Ashima Sharma, Tapan K. Chaudhuri

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Human Serum Albumin (HSA) is one of the most demanded therapeutic protein with immense biotechnological applications. The current source of HSA is human blood plasma. Blood is a limited and an unsafe source as it possesses the risk of contamination by various blood derived pathogens. This issue led to exploitation of various hosts with the aim to obtain an alternative source for the production of the rHSA. But, till now no host has been proven to be effective commercially for rHSA production because of their respective limitations. Thus, there exists an indispensable need to promote non-animal derived rHSA production. Of all the host systems, Escherichia coli is one of the most convenient hosts which has contributed in the production of more than 30% of the FDA approved recombinant pharmaceuticals. E. coli grows rapidly and its culture reaches high cell density using inexpensive and simple substrates. The fermentation batch turnaround number for E. coli culture is 300 per year, which is far greater than any of the host systems available. Therefore, E. coli derived recombinant products have more economical potential as fermentation processes are cheaper compared to the other expression hosts available. Despite of all the mentioned advantages, E. coli had not been successfully adopted as a host for rHSA production. The major bottleneck in exploiting E. coli as a host for rHSA production was aggregation i.e. majority of the expressed recombinant protein was forming inclusion bodies (more than 90% of the total expressed rHSA) in the E. coli cytosol. Recovery of functional rHSA form inclusion body is not preferred because it is tedious, time consuming, laborious and expensive. Because of this limitation, E. coli host system was neglected for rHSA production for last few decades. Considering the advantages of E. coli as a host, the present work has targeted E. coli as an alternate host for rHSA production through resolving the major issue of inclusion body formation associated with it. In the present study, we have developed a novel and innovative method for enhanced soluble and functional production of rHSA in E.coli (~60% of the total expressed rHSA in the soluble fraction) through modulation of the cellular growth, folding and environmental parameters, thereby leading to significantly improved and enhanced -expression levels as well as the functional and soluble proportion of the total expressed rHSA in the cytosolic fraction of the host. Therefore, in the present case we have filled in the gap in the literature, by exploiting the most well studied host system Escherichia coli which is of low cost, fast growing, scalable and ‘yet neglected’, for the enhancement of functional production of HSA- one of the most crucial biomolecule for clinical and biotechnological applications.

Keywords: enhanced functional production of rHSA in E. coli, recombinant human serum albumin, recombinant protein expression, recombinant protein processing

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Authors: Nikolaos Reppas, Yilin Gui, Ben Wetenhall, Colin Davie

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Injection of CO2 inside wellbore can induce different kind of loadings that can lead to thermal, hydraulic, and mechanical changes on the surrounding rock. A dual-porosity theoretical constitutive model will be presented for the stability analysis of the wellbore during CO2 injection. An elastoplastic damage response will be considered. A bounding yield surface will be presented considering damage effects on sandstone. The main target of the research paper is to present a theoretical constitutive model that can help industries to safely store CO2 in geological rock formations and forecast any changes on the surrounding rock of the wellbore. The fully coupled elasto-plastic damage Thermo-Hydraulic-Mechanical theoretical model will be validated from existing experimental data for sandstone after simulating some scenarios by using FEM on MATLAB software.

Keywords: carbon capture and storage, rock mechanics, THM effects on rock, constitutive model

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Authors: Alpha Matthew

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The Composites of Al-Doped K₂CO₃ activated coconut husk carbon, Al₀.₁:(K₂CO₃C)₀.₉ and AI₀.₃:(K₂CO₃C)₀.₇, were prepared using the hydrothermal method and drop casting deposition technique. The electrochemical performance of the Al-doped K₂CO₃ activated coconut husk carbon composite as a promising anode material for lithium-ion batteries was characterised by cyclic voltammetry analysis, electrochemical impedance spectroscopy, and galvanostatic charge discharge analysis. The charges that are retained in the anode material during charging showed a linear decline in charge capacity as the charging current intensity increased. Ionic polarisation was the reason for the observed drop in the charge and discharge capabilities at the current density of 5 A/g. Having greater specific capacitance and energy density, the composite Al₀.₁:(K₂CO₃C)₀.₉ is a better anode material for electrochemical applications compared to AI₀.₃:(K₂CO₃C)₀.₇, also its comparatively higher power density at a scan rate of 5 mV/s is mostly explained by its lower equivalent series resistance.

Keywords: coconut carbon husk, power density, energy density, battery, anode electrode

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Authors: Zeljko Crljen, Predrag Lazic

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Graphene has attracted a tremendous interest in the field of nanoelectronics and spintronics due to its exceptional electronic properties. However, pristine graphene has no band gap, a feature needed in building some of the electronic elements. Recently, a growing attention has been given to a class of carbon allotropes of graphene with honeycomb structures, in particular to graphyne and graphdiyne. They are characterized with a single and double acetylene bonding chains respectively, connecting the nearest-neighbor hexagonal rings. With an electron density comparable to that of graphene and a prominent gap in electronic band structures they appear as promising materials for nanoelectronic components. We studied the electronic structure and transport of infinite sheets of graphyne and graphdiyne and compared them with graphene. The method based on the non-equilibrium Green functions and density functional theory has been used in order to obtain a full ab initio self-consistent description of the transport current with different electrochemical bias potentials. The current/voltage (I/V) characteristics show a semi-conducting behavior with prominent nonlinearities at higher voltages. The calculated band gaps are 0.52V and 0.59V, respectively, and the effective masses are considerably smaller compared to typical semiconductors. We analyzed the results in terms of transmission eigenchannels and showed that the difference in conductance is directly related to the difference of the internal structure of the allotropes.

Keywords: electronic transport, graphene-like structures, nanoelectronics, two-dimensional materials

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Authors: Suyong Kim

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Recently because of the rise in the price of rare earth magnet, interest of non-rare earth or less-rare earth motor is growing. Especially to achieve the high power density, Spoke-Type BLDC (Brushless Permanent Magnet) Motor with ferrite permanent magnet are spotlighted. But Spoke-Type Ferrite BLDC Motor has much of magnetic flux leakage in the direction of rotor shaft. In order to solve this problem, there are two conventional ways. But conventional ways bring the increases of product cost or the decreases of the power density. Therefore, this paper proposes new Spoke-Type BLDC Rotor shape that has the advantages of both conventional methods. The new shape is consists of a one-piece core. The inside and the outside of the rotor are open alternately. So it can take reduced production cost and high power density.

Keywords: motor, BLDC, spoke, ferrite

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Authors: Li-Xin Shi, Meng-Fei Hu, Song-Chuan Zhao

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Dense particle suspensions composed of mixtures of particles and fluid are omnipresent in natural phenomena and in industrial processes. Dense particle suspension under shear may lose its uniform state to large local density and stress fluctuations which challenge the mean-field description of the suspension system. However, it still remains largely debated and far from fully understood of the internal mechanism. Here, a dynamics of a non-Brownian suspension is explored under horizontal swirling excitations, where high-density patches appear when the excitation frequency is increased beyond a threshold. These density patches are self-assembled into a hexagonal pattern across the system with further increases in frequency. This phenomenon is underlined by the spontaneous growth of density waves (instabilities) along the flow direction, and the motion of these density waves preserves the circular path and the frequency of the oscillation. To investigate the origin of the phenomena, the constitutive relationship calibrated by independent rheological measurements is implemented into a simplified two-phase flow model. And the critical instability frequency in theory calculation matches the experimental measurements quantitatively without free parameters. By further analyzing the model, the instability is found to be closely related to the discontinuous shear thickening transition of the suspension. In addition, the long-standing density waves degenerate into random fluctuations when replacing the free surface with rigid confinement. It indicates that the shear-thickened state is intrinsically heterogeneous, and the boundary conditions are crucial for the development of local disturbance.

Keywords: dense suspension, instability, self-organization, density wave

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Authors: Osman Acar

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Sun tracking systems are the systems following the sun ray by a right angle or by predetermined certain angle. In this study, we used theoretical trajectory of sun for latitude of central Anatolia in Turkey. A two degree of freedom spherical mechanism was designed to have a large workspace able to follow the sun's theoretical motion by the right angle during the whole year. An inverse kinematic analysis was generated to find the positions of mechanism links for the predicted trajectory. Force and torque analysis were shown for the first day of the year.

Keywords: sun tracking, theoretical sun trajectory, spherical mechanism, inverse kinematic analysis

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Authors: Xi Wang, Yoshio Bando

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Lithium-ion batteries (LIBs) can deliver high levels of energy storage density and offer long operating lifetimes, but their power density is too low for many important applications. Therefore, we developed some new strategies and fabricated novel electrodes for fast Li transport and its facile synthesis including N-doped graphene-SnO2 sandwich papers, bicontinuous nanoporous Cu/Li4Ti5O12 electrode, and binder-free N-doped graphene papers. In addition, by using advanced in-TEM, STEM techniques and the theoretical simulations, we systematically studied and understood their storage mechanisms at the atomic scale, which shed a new light on the reasons of the ultrafast lithium storage property and high capacity for these advanced anodes. For example, by using advanced in-situ TEM, we directly investigated these processes using an individual CuO nanowire anode and constructed a LIB prototype within a TEM. Being promising candidates for anodes in lithium-ion batteries (LIBs), transition metal oxide anodes utilizing the so-called conversion mechanism principle typically suffer from the severe capacity fading during the 1st cycle of lithiation–delithiation. Also we report on the atomistic insights of the GN energy storage as revealed by in situ TEM. The lithiation process on edges and basal planes is directly visualized, the pyrrolic N "hole" defect and the perturbed solid-electrolyte-interface (SEI) configurations are observed, and charge transfer states for three N-existing forms are also investigated. In situ HRTEM experiments together with theoretical calculations provide a solid evidence that enlarged edge {0001} spacings and surface "hole" defects result in improved surface capacitive effects and thus high rate capability and the high capacity is owing to short-distance orderings at the edges during discharging and numerous surface defects; the phenomena cannot be understood previously by standard electron or X-ray diffraction analyses.

Keywords: in-situ TEM, STEM, advanced anode, lithium-ion batteries, storage mechanism

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Authors: Nurvita Wijayanti

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The movie titled The King’s Speech is based on a true story telling an English king suffers from stuttering and how he gets the treatment from the therapist, so that he can reduce the high frequency on stuttering. The treatment uses the unique approach implying the linguistic principles. This study shows how the language works significantly in order to treat the stuttering sufferer using psychological approach. Therefore, the linguistic study is done to analyze the treatment activity. Halliday’s Systemic Functional Grammar is used as the main approach in this study along with qualitative descriptive method. The study finds that the therapist though using the orthodox approach applies the psycholinguistic method to overcome the king’s stuttering.

Keywords: psycholinguistics, stuttering, systemic functional grammar, treatment

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Authors: Shashank Gupta, Shiva Garg

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The purpose of the present paper is to study the changes in the strength characteristics of autoclaved aerated concrete (AAC) and also the density when different expansion agents are used. The expansion agent so used releases air in the concrete thereby making it lighter by reducing its density. It also increases the workability of the concrete. The various air entraining agents used for this study are hydrogen peroxide, oleic acid, and olive oil. The addition of these agents causes the concrete to rise like cake but it reduces the strength of concrete due to the formation of air voids. The amount of agents chosen for concrete production are 0.5%, 1%, 1.5% by weight of cement.

Keywords: AAC, olive oil, hydrogen peroxide, oleic acid, steam curing

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Authors: S. V. Boroznin, I. V. Zaporotskova, N. P. Polikarpova

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Studing of nanotubes sorption properties is very important for researching. These processes for carbon and boron nanotubes described in the high number of papers. But the sorption properties of boron containing nanotubes, susch as BC3-nanotubes haven’t been studied sufficiently yet. In this paper we present the results of theoretical research into the mechanism of atomic surface adsorption on the two types of boron-carbon nanotubes (BCNTs) within the framework of an ionic-built covalent-cyclic cluster model and an appropriately modified MNDO quantum chemical scheme and DFT method using B3LYP functional with 6-31G basis. These methods are well-known and the results, obtained using them, were in good agreement with the experiment. Also we studied three position of atom location above the nanotube surface. These facts suggest us to use them for our research and quantum-chemical calculations. We studied the mechanism of sorption of Cl, O and F atoms on the external surface of single-walled BC3 arm-chair nanotubes. We defined the optimal geometry of the sorption complexes and obtained the values of the sorption energies. Analysis of the band structure suggests that the band gap is insensitive to adsorption process. The electron density is located near atoms of the surface of the tube. Also we compared our results with others, which have been obtained earlier for pure carbon and boron nanotubes. The most stable adsorption complex has been between boron-carbon nanotube and oxygen atom. So, it suggests us to make a research of oxygen molecule adsorption on the BC3 nanotube surface. We modeled five variants of molecule orientation above the nanotube surface. The most stable sorption complex has been defined between the oxygen molecule and nanotube when the oxygen molecule is located above the nanotube surface perpendicular to the axis of the tube.

Keywords: Boron-carbon nanotubes, nanostructures, nanolayers, quantum-chemical calculations, nanoengineering

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Authors: Ashima Sharma

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Human Serum Albumin (HSA)- one of the most demanded therapeutic proteins with immense biotechnological applications- is a large multidomain protein containing 17 disulfide bonds. The current source of HSA is human blood plasma which is a limited and unsafe source. Thus, there exists an indispensable need to promote non-animal derived recombinant HSA (rHSA) production. Escherichia coli is one of the most convenient hosts which had contributed to the production of more than 30% of the FDA approved recombinant pharmaceuticals. It grows rapidly and reaches high cell density using inexpensive and simple substrates. E. coli derived recombinant products have more economic potential as fermentation processes are cheaper compared to the other expression hosts. The major bottleneck in exploiting E. coli as a host for a disulfide-rich multidomain protein is the formation of aggregates of overexpressed protein. The majority of the expressed HSA forms inclusion bodies (more than 90% of the total expressed rHSA) in the E. coli cytosol. Recovery of functional rHSA from inclusion bodies is not preferred because it is difficult to obtain a large multidomain disulfide bond rich protein like rHSA in its functional native form. Purification is tedious, time-consuming, laborious and expensive. Because of such limitations, the E. coli host system was neglected for rHSA production for the past few decades despite its numerous advantages. In the present work, we have exploited the capabilities of E. coli as a host for the enhanced functional production of rHSA (~60% of the total expressed rHSA in the soluble fraction). Parameters like intracellular environment, temperature, induction type, duration of induction, cell lysis conditions etc. which play an important role in enhancing the level of production of the desired protein in its native form in vivo have been optimized. We have studied the effect of assistance of different types of exogenously employed chaperone systems on the functional expression of rHSA in the E. coli host system. Different aspects of cell growth parameters during the production of rHSA in presence and absence of molecular chaperones in E. coli have also been studied. Upon overcoming the difficulties to produce functional rHSA in E. coli, it has been possible to produce significant levels of functional protein through engineering the biological system of protein folding in the cell, the E. coli-derived rHSA has been purified to homogeneity. Its detailed physicochemical characterization has been performed by monitoring its conformational properties, secondary and tertiary structure elements, surface properties, ligand binding properties, stability issues etc. These parameters of the recombinant protein have been compared with the naturally occurring protein from the human source. The outcome of the comparison reveals that the recombinant protein resembles exactly the same as the natural one. Hence, we propose that the E. coli-derived rHSA is an ideal biosimilar for human blood plasma-derived serum albumin. Therefore, in the present study, we have introduced and promoted the E. coli- derived rHSA as an alternative to the preparation from a human source, pHSA.

Keywords: recombinant human serum albumin, Escherichia coli, biosimilar, chaperone assisted protein folding

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Authors: Marjan Heidarian Dehkordi, Hossein Allahyari, Bruce Parker, Reza Talaee-Hassanlouei

Abstract:

The Western flower thrips, Frankliniella occidentalis Priesner (Thysanoptera: Thripidae), is a significant pest of many economically important crops. This study evaluated the functional responses, prey-stage preferences and mutual interference of Amblyseius swirskii Anthias-Henriot (Acari: Phytoseiidae) with F. occidentalis as the host under laboratory conditions. The predator species showed no prey stage preference for either prey 1st or 2nd instar. Logistic regression analysis suggested Type II (convex) functional response for the predator species. Consequently, the per capita searching efficiency decreased significantly from 1.2425 to -7.4987 as predator densities increased from 2 to 8. The findings from this study could help select better biological control agents for effective control of F. occidentalis and other pests in vegetable production.

Keywords: biological control, functional responses, mutual interference, prey-stage preferences

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Authors: Catherine Kuforiji, Michel Nganbe

Abstract:

The abrasive wear of composite materials is a major challenge in highly demanding wear applications. Therefore, this study focuses on fabricating, testing and assessing the properties of 50wt% SS316L stainless steel–50wt% Al2O3 particle composites. Composite samples were fabricated using the powder metallurgy route. The effects of the powder metallurgy processing parameters and hard particle reinforcement were studied. The microstructure, density, hardness and toughness were characterized. The wear behaviour was studied using pin-on-disc testing under dry sliding conditions. The highest hardness of 1085.2 HV, the highest theoretical density of 94.7% and the lowest wear rate of 0.00397 mm3/m were obtained at a milling speed of 720 rpm, a compaction pressure of 794.4 MPa and sintering at 1400 °C in an argon atmosphere. Compared to commercial SS316 and fabricated SS316L, the composites had 7.4 times and 11 times lower wear rate, respectively. However, the commercial 90WC-10Co showed 2.2 times lower wear rate compared to the fabricated SS316L-Al2O3 composites primarily due to the higher ceramic content of 90 wt.% in the reference WC-Co. However, eliminating the relatively high porosity of about 5 vol% using processes such as HIP and hot pressing can be expected to lead to further substantial improvements of the composites wear resistance.

Keywords: SS316L, Al2O3, powder metallurgy, wear characterization

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Authors: Panpan Feng

Abstract:

The concept of green infrastructure originated in Europe and the United States. It aims to ensure smart growth of urban and rural ecosystems and achieve sustainable urban and rural ecological, social, and economic development by combining it with gray infrastructure in traditional planning. Based on the literature review of the theoretical origin, value connotation, and measurement methods of green infrastructure, this study summarizes the research content of green infrastructure at different scales from the three spatial levels of region, city, and block and divides it into functional dimensions, spatial dimension, and strategic dimension. The results show that in the functional dimension, from region-city-block, the research on green infrastructure gradually shifts from ecological function to social function. In the spatial dimension, from region-city-block, the research on the spatial form of green infrastructure has shifted from two-dimensional to three-dimensional, and the spatial structure of green infrastructure has shifted from single ecological elements to multiple composite elements. From a strategic perspective, green infrastructure research is more of a spatial planning tool based on land management, environmental livability and ecological psychology, providing certain decision-making support.

Keywords: green infrastructure, multi-scale, social and ecological functions, spatial strategic decision-making tools

Procedia PDF Downloads 59