Search results for: walking energy expenditure
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 8745

Search results for: walking energy expenditure

4665 How Strategic Urban Design Promote Sustainable Urban Mobility: A Comparative Analysis of Cities from Global North and Global South

Authors: Rati Sandeep Choudhari

Abstract:

Mobility flows are considered one of the most important elements of urbanisation, with transport infrastructure serving as a backbone of urban fabrics. Although rapid urbanisation and changing land use patterns have led to an increase in urban mobility levels around the globe, mobility, in general, has become an unpleasant experience for city dwellers, making locations around the city inconvenient to access. With public transport featured in almost every sustainable mobility plan in developing countries, the intermodality and integration with appropriate non–motorised transport infrastructure is often neglected. As a result, people choose to use private cars and two-wheelers to travel, rendering public transit systems underutilised, and encroaching onto pedestrian space on streets, thus making urban mobility unsafe and inconvenient for a major section of society. On the other hand, cities in the West, especially in Europe, depend heavily on inter–modal transit systems, allowing people to shift between metros, buses, trams, walking, and cycling to access even the remote locations of the city. Keeping accessibility as the focal point while designing urban mobility plans and policies, these cities have appropriately refined their urban form, optimised urban densities, developed a multimodal transit system, and adopted place-making strategies to foster a sense of place, thus, improving the quality of urban mobility experience in cities. Using a qualitative research approach, the research looks in detail into the existing literature on what kind of strategies can be applied to improve the urban mobility experience for city dwellers. It further studies and draws out a comparative analysis of cities in both developed and developing parts of the world where these strategies have been used to create people-centric mobility systems, fostering a sense of place with respect to urban mobility and how these strategies affected their social, economic, and environmental dynamics. The examples reflect on how different strategies like redefining land use patterns to form close knit neighbourhoods, development of non – motorise transit systems, and their integration with public transport infrastructure and place-making approach has helped in enhancing the quality and experience of mobility infrastructure in cities. The research finally concludes by laying out strategies that can be adopted by cities of the Global South to develop future mobility systems in a people-centric and sustainable way.

Keywords: urban mobility, sustainable transport, strategic planning, people-centric approach

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4664 Simulation of Turboexpander Potential in a City Gate Station under Variations of Feed Characteristic

Authors: Tarannom Parhizkar, Halle Bakhteeyar

Abstract:

This paper presents a feasibility assessment of an expansion system applied to the natural gas transportation process in Iran. Power can be generated from the pressure energy of natural gas along its supply chain at various pressure reduction points by using turboexpanders. This technology is being applied in different countries around the world. The system consists of a turboexpander reducing the natural gas pressure and providing mechanical energy to drive electric generator. Moreover, gas pre-heating, required to prevent hydrate formation, is performed upstream of expansion stage using burner. The city gate station (CGS) has a nominal flow rate in range of 45000 to 270000 cubic meters per hour and a pressure reduction from maximum 62 bar at the upstream to 6 bar. Due to variable feed pressure and temperature in this station sensitivity analysis of generated electricity and required heat is performed. Results show that plant gain is more sensible to pressure variation than temperature changes. Furthermore, using turboexpander to reduce the pressure result in an electrical generation of 2757 to 17574 kW with the value of approximately 4 million US$ per year. Moreover, the required heat range to prevent a hydrate formation is almost 2189 to 14157 kW. To provide this heat, a burner is used with a maximum annual cost of 268,640 $ burner fuel. Therefore, the actual annual benefit of proposed plant modification is approximately over 6,5 million US$.

Keywords: feasibility study, simulation, turboexpander, feed characteristic

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4663 Integrated Evaluation of Green Design and Green Manufacturing Processes Using a Mathematical Model

Authors: Yuan-Jye Tseng, Shin-Han Lin

Abstract:

In this research, a mathematical model for integrated evaluation of green design and green manufacturing processes is presented. To design a product, there can be alternative options to design the detailed components to fulfill the same product requirement. In the design alternative cases, the components of the product can be designed with different materials and detailed specifications. If several design alternative cases are proposed, the different materials and specifications can affect the manufacturing processes. In this paper, a new concept for integrating green design and green manufacturing processes is presented. A green design can be determined based the manufacturing processes of the designed product by evaluating the green criteria including energy usage and environmental impact, in addition to the traditional criteria of manufacturing cost. With this concept, a mathematical model is developed to find the green design and the associated green manufacturing processes. In the mathematical model, the cost items include material cost, manufacturing cost, and green related cost. The green related cost items include energy cost and environmental cost. The objective is to find the decisions of green design and green manufacturing processes to achieve the minimized total cost. In practical applications, the decision-making can be made to select a good green design case and its green manufacturing processes. In this presentation, an example product is illustrated. It shows that the model is practical and useful for integrated evaluation of green design and green manufacturing processes.

Keywords: supply chain management, green supply chain, green design, green manufacturing, mathematical model

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4662 Large Scale Production of Polyhydroxyalkanoates (PHAs) from Waste Water: A Study of Techno-Economics, Energy Use, and Greenhouse Gas Emissions

Authors: Cora Fernandez Dacosta, John A. Posada, Andrea Ramirez

Abstract:

The biodegradable family of polymers polyhydroxyalkanoates are interesting substitutes for convectional fossil-based plastics. However, the manufacturing and environmental impacts associated with their production via intracellular bacterial fermentation are strongly dependent on the raw material used and on energy consumption during the extraction process, limiting their potential for commercialization. Industrial wastewater is studied in this paper as a promising alternative feedstock for waste valorization. Based on results from laboratory and pilot-scale experiments, a conceptual process design, techno-economic analysis and life cycle assessment are developed for the large-scale production of the most common type of polyhydroxyalkanoate, polyhydroxbutyrate. Intracellular polyhydroxybutyrate is obtained via fermentation of microbial community present in industrial wastewater and the downstream processing is based on chemical digestion with surfactant and hypochlorite. The economic potential and environmental performance results help identifying bottlenecks and best opportunities to scale-up the process prior to industrial implementation. The outcome of this research indicates that the fermentation of wastewater towards PHB presents advantages compared to traditional PHAs production from sugars because the null environmental burdens and financial costs of the raw material in the bioplastic production process. Nevertheless, process optimization is still required to compete with the petrochemicals counterparts.

Keywords: circular economy, life cycle assessment, polyhydroxyalkanoates, waste valorization

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4661 Ab Initio Calculations of Structure and Elastic Properties of BexZn1−xO Alloys

Authors: S. Lakel, F. Elhamra, M. Ibrir, K. Almi

Abstract:

There is a growing interest in Zn1-xBexO (ZBO)/ZnO hetero structures and quantum wells since the band gap energy of Zn1-xBexO solid solutions can be turned over a very large range (3.37–10.6 eV) as a function of the Be composition. ZBO/ZnO has been utilized in ultraviolet light emission diodes and lasers, and may find applications as active elements of various other electronic and optoelectronic devices. Band gap engineering by Be substitution enables the facile preparation of barrier layers and quantum wells in device structures. In addition, ZnO and its ternary alloys, as piezoelectric semiconductors, have been used for high-frequency surface acoustic wave devices in wireless communication systems due to their high acoustic velocities and large electromechanical coupling. However, many important parameters such as elastic constants, bulk modulus, Young’s modulus and band-gap bowing. First-principles calculations of the structural, electrical and elastic properties of Zn1-xBexO as a function of the Be concentration x have been performed within density functional theory using norm-conserving pseudopotentials and local density approximation (LDA) for the exchange and correlation energy. The alloys’ lattice constants may deviate from the Vegard law. As Be concentration increases, the elastic constants, the bulk modulus and Young’s modulus of the alloys increase, the band gap increases with increasing Be concentration and Zn1-xBexO alloys have direct band. Our calculated results are in good agreement with experimental data and other theoretical calculations.

Keywords: DFT calculation, norm-conserving pseudopotentials, ZnBeO alloys, ZnO

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4660 LCA of Waste Disposal from Olive Oil Production: Anaerobic Digestion and Conventional Disposal on Soil

Authors: T. Tommasi, E. Batuecas, G. Mancini, G. Saracco, D. Fino

Abstract:

Extra virgin olive-oil (EVO) production is an important economic activity for several countries, especially in the Mediterranean area such as Spain, Italy, Greece and Tunisia. The two major by-products from olive oil production, solid-liquid Olive Pomace (OP) and the Olive Mill Waste Waters (OMWW), are still mainly disposed on soil, in spite of the existence of legislation which already limits this practice. The present study compares the environmental impacts associated with two different scenarios for the management of waste from olive oil production through a comparative Life Cycle Assessment (LCA). The two alternative scenarios are: (I) Anaerobic Digestion and (II) current Disposal on soil. The analysis was performed through SimaPro software and the assessment of the impact categories was based on International Life Cycle Data and Cumulative Energy Demand methods. Both the scenarios are mostly related to the cultivation and harvesting phase and are highly dependent on the irrigation practice and related energy demand. Results from the present study clearly show that as the waste disposal on soil causes the worst environmental performance of all the impact categories here considered. Important environmental benefits have been identified when anaerobic digestion is instead chosen as the final treatment. It was consequently demonstrated that anaerobic digestion should be considered a feasible alternative for olive mills, to produce biogas from common olive oil residues, reducing the environmental burden and adding value to the olive oil production chain.

Keywords: anaerobic digestion, waste management, agro-food waste, biogas

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4659 Catalytic Thermodynamics of Nanocluster Adsorbates from Informational Statistical Mechanics

Authors: Forrest Kaatz, Adhemar Bultheel

Abstract:

We use an informational statistical mechanics approach to study the catalytic thermodynamics of platinum and palladium cuboctahedral nanoclusters. Nanoclusters and their adatoms are viewed as chemical graphs with a nearest neighbor adjacency matrix. We use the Morse potential to determine bond energies between cluster atoms in a coordination type calculation. We use adsorbate energies calculated from density functional theory (DFT) to study the adatom effects on the thermodynamic quantities, which are derived from a Hamiltonian. Oxygen radical and molecular adsorbates are studied on platinum clusters and hydrogen on palladium clusters. We calculate the entropy, free energy, and total energy as the coverage of adsorbates increases from bridge and hollow sites on the surface. Thermodynamic behavior versus adatom coverage is related to the structural distribution of adatoms on the nanocluster surfaces. The thermodynamic functions are characterized using a simple adsorption model, with linear trends as the coverage of adatoms increases. The data exhibits size effects for the measured thermodynamic properties with cluster diameters between 2 and 5 nm. Entropy and enthalpy calculations of Pt-O2 compare well with previous theoretical data for Pt(111)-O2, and our Pd-H results show similar trends as experimental measurements for Pd-H2 nanoclusters. Our methods are general and may be applied to wide variety of nanocluster adsorbate systems.

Keywords: catalytic thermodynamics, palladium nanocluster absorbates, platinum nanocluster absorbates, statistical mechanics

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4658 Efficient Use of Power Light-Emitting Diode Chips in the Main Lighting System and in Generating Heat in Intelligent Buildings

Authors: Siamak Eskandari, Neda Ebadi

Abstract:

Among common electronic parts which have been invented and have made a great revolution in the lighting system through the world, certainly LEDs have no rival. These small parts with their very low power consumption, very dazzling and powerful light and small size and with their extremely high lifetime- compared to incandescent bulbs and compact fluorescent lamp (CFLs) have undoubtedly revolutionized the lighting industry of the world. Based on conducted studies and experiments, in addition to their acceptable light and low power consumption -compared to incandescent bulbs and CFLs-, they have very low and in some cases zero environmental pollution and negative effects on human beings. Because of their longevity, in the case of using high-quality circuits and proper and consistent use of LEDs in conventional and intelligent buildings, there will be no need to replace the burnout lamps, for a long time (10 years). In this study which was conducted on 10-watt power LEDs with suitable heatsink/cooling, considerable amount of heat was generated during lighting after 5 minutes and 45 seconds. The temperature rose to above 99 degrees Celsius and this amount of heat can raise the water temperature to 60 degrees Celsius and more. Based on conducted experiments, this can provide the heat required for bathing, washing, radiators (in cold seasons) easily and only by imposing very low cost and it will be a big step in the optimization of energy consumption in the future.

Keywords: energy, light, water, optimization of power LED

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4657 Perovskite Nanocrystals and Quantum Dots: Advancements in Light-Harvesting Capabilities for Photovoltaic Technologies

Authors: Mehrnaz Mostafavi

Abstract:

Perovskite nanocrystals and quantum dots have emerged as leaders in the field of photovoltaic technologies, demonstrating exceptional light-harvesting abilities and stability. This study investigates the substantial progress and potential of these nano-sized materials in transforming solar energy conversion. The research delves into the foundational characteristics and production methods of perovskite nanocrystals and quantum dots, elucidating their distinct optical and electronic properties that render them well-suited for photovoltaic applications. Specifically, it examines their outstanding light absorption capabilities, enabling more effective utilization of a wider solar spectrum compared to traditional silicon-based solar cells. Furthermore, this paper explores the improved durability achieved in perovskite nanocrystals and quantum dots, overcoming previous challenges related to degradation and inconsistent performance. Recent advancements in material engineering and techniques for surface passivation have significantly contributed to enhancing the long-term stability of these nanomaterials, making them more commercially feasible for solar cell usage. The study also delves into the advancements in device designs that incorporate perovskite nanocrystals and quantum dots. Innovative strategies, such as tandem solar cells and hybrid structures integrating these nanomaterials with conventional photovoltaic technologies, are discussed. These approaches highlight synergistic effects that boost efficiency and performance. Additionally, this paper addresses ongoing challenges and research endeavors aimed at further improving the efficiency, stability, and scalability of perovskite nanocrystals and quantum dots in photovoltaics. Efforts to mitigate concerns related to material degradation, toxicity, and large-scale production are actively pursued, paving the way for broader commercial application. In conclusion, this paper emphasizes the significant role played by perovskite nanocrystals and quantum dots in advancing photovoltaic technologies. Their exceptional light-harvesting capabilities, combined with increased stability, promise a bright future for next-generation solar cells, ushering in an era of highly efficient and cost-effective solar energy conversion systems.

Keywords: perovskite nanocrystals, quantum dots, photovoltaic technologies, light-harvesting, solar energy conversion, stability, device designs

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4656 Thermodynamic Analysis of Wet Compression Integrated with Air-Film Blade Cooling in Gas Turbine Power Plants

Authors: Hassan Athari, Alireza Ruhi Sales, Amin Pourafshar, Seyyed Mehdi Pestei, Marc. A. Rosen

Abstract:

In order to achieve high efficiency and high specific work with lower emissions, the use of advanced gas turbine cycles for power generation is useful and advantageous. Here, evaporative inlet air cooling is analyzed thermodynamically in the form of air film blade cooling of gas turbines. As the ambient temperature increases during summer months, the performance of gas turbines particularly the output power and energy efficiency are significantly decreased. The utilization of evaporative inlet cooling in gas turbine cycles increases gas turbine performance, which can assist to solve the problem in meeting the increasing demands for electrical power and offsetting shortages during peak load times. In the present research, because of the importance of turbine blade cooling, the turbine is investigated with cold compressed air used for cooling the turbine blades. The investigation of the basic and modified cycles shows that, by adding an evaporative cooler to a simple gas turbine cycle, for a turbine inlet temperature of 1400 °C, an ambient temperature of 45 °C and a relative humidity of 15%, the specific work can reach 331 (kJ/kg air), while the maximum specific work of a simple cycle for the same conditions is 273.7 (kJ/kg air). The exergy results reveal that the highest exergy destruction occurs in the combustion chamber, where the large temperature differences and highly exothermic chemical reactions are the main sources of the irreversibility.

Keywords: energy, exergy, wet compression, air-film cooling blade, gas turbine

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4655 Dimensionality Control of Li Transport by MOFs Based Quasi-Solid to Solid Electrolyte

Authors: Manuel Salado, Mikel Rincón, Arkaitz Fidalgo, Roberto Fernandez, Senentxu Lanceros-Méndez

Abstract:

Lithium-ion batteries (LIBs) are a promising technology for energy storage, but they suffer from safety concerns due to the use of flammable organic solvents in their liquid electrolytes. Solid-state electrolytes (SSEs) offer a potential solution to this problem, but they have their own limitations, such as poor ionic conductivity and high interfacial resistance. The aim of this research was to develop a new type of SSE based on metal-organic frameworks (MOFs) and ionic liquids (ILs). MOFs are porous materials with high surface area and tunable electronic properties, making them ideal for use in SSEs. ILs are liquid electrolytes that are non-flammable and have high ionic conductivity. A series of MOFs were synthesized, and their electrochemical properties were evaluated. The MOFs were then infiltrated with ILs to form a quasi-solid gel and solid xerogel SSEs. The ionic conductivity, interfacial resistance, and electrochemical performance of the SSEs were characterized. The results showed that the MOF-IL SSEs had significantly higher ionic conductivity and lower interfacial resistance than conventional SSEs. The SSEs also exhibited excellent electrochemical performance, with high discharge capacity and long cycle life. The development of MOF-IL SSEs represents a significant advance in the field of solid-state electrolytes. The high ionic conductivity and low interfacial resistance of the SSEs make them promising candidates for use in next-generation LIBs. The data for this research was collected using a variety of methods, including X-ray diffraction, scanning electron microscopy, and electrochemical impedance spectroscopy. The data was analyzed using a variety of statistical and computational methods, including principal component analysis, density functional theory, and molecular dynamics simulations. The main question addressed by this research was whether MOF-IL SSEs could be developed that have high ionic conductivity, low interfacial resistance, and excellent electrochemical performance. The results of this research demonstrate that MOF-IL SSEs are a promising new type of solid-state electrolyte for use in LIBs. The SSEs have high ionic conductivity, low interfacial resistance, and excellent electrochemical performance. These properties make them promising candidates for use in next-generation LIBs that are safer and have higher energy densities.

Keywords: energy storage, solid-electrolyte, ionic liquid, metal-organic-framework, electrochemistry, organic inorganic plastic crystal

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4654 Technologies in Municipal Solid Waste Management in Indian Towns

Authors: Gargi Ghosh

Abstract:

Municipal solid waste management (MSWM) is an obligatory function of the local self-government as per the Indian constitution, and this paper gives a glimpse of the system in Indian towns focusing on its present state and use of technology in the system. The paper analyses the MSWM characteristics in 35 towns in the southern state of Karnataka. The lifestyle in these towns was found to be very sustainable with minimal disposal and considerable reuse. Average per capita waste generated in the towns ranged from 300 gm/person to 500 gm/person. The waste collection efficiency varied from 60% to 80%. The waste shows equal share of organic and non-organic waste composition with a low calorific value. Lack of capacity of the municipal body in terms of manpower, assets & knowledge and social consciousness were found to be two major issues in the system. Technical solutions in use in India at present are composting, organic re-reprocessing, bio-methanation, waste to energy etc. The tonnage of waste generated ranged from 8 TPD to 80 TPD. The feasibility of technology has been analysed in the context of the above characteristics. It was found that low calorific value and mixed nature of waste made waste to energy and bio methanation processes unsuitable. Composting – windrow and closed door was found best to treat the bulk of the waste. Organic–re-processors was planned for phase 2 of MSWM program in the towns with effective implementation of segregation at source. GPS and RFID technology was recommended for monitoring the collection process and increasing accountability of the citizens for effective implementation.

Keywords: solid waste management, Indian towns, waste management technology, waste charateristics

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4653 Designing and Prototyping Permanent Magnet Generators for Wind Energy

Authors: T. Asefi, J. Faiz, M. A. Khan

Abstract:

This paper introduces dual rotor axial flux machines with surface mounted and spoke type ferrite permanent magnets with concentrated windings; they are introduced as alternatives to a generator with surface mounted Nd-Fe-B magnets. The output power, voltage, speed and air gap clearance for all the generators are identical. The machine designs are optimized for minimum mass using a population-based algorithm, assuming the same efficiency as the Nd-Fe-B machine. A finite element analysis (FEA) is applied to predict the performance, emf, developed torque, cogging torque, no load losses, leakage flux and efficiency of both ferrite generators and that of the Nd-Fe-B generator. To minimize cogging torque, different rotor pole topologies and different pole arc to pole pitch ratios are investigated by means of 3D FEA. It was found that the surface mounted ferrite generator topology is unable to develop the nominal electromagnetic torque, and has higher torque ripple and is heavier than the spoke type machine. Furthermore, it was shown that the spoke type ferrite permanent magnet generator has favorable performance and could be an alternative to rare-earth permanent magnet generators, particularly in wind energy applications. Finally, the analytical and numerical results are verified using experimental results.

Keywords: axial flux, permanent magnet generator, dual rotor, ferrite permanent magnet generator, finite element analysis, wind turbines, cogging torque, population-based algorithms

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4652 Experimental Set-up for the Thermo-Hydric Study of a Wood Chips Bed Crossed by an Air Flow

Authors: Dimitri Bigot, Bruno Malet-Damour, Jérôme Vigneron

Abstract:

Many studies have been made about using bio-based materials in buildings. The goal is to reduce its environmental footprint by analyzing its life cycle. This can lead to minimize the carbon emissions or energy consumption. A previous work proposed to numerically study the feasibility of using wood chips to regulate relative humidity inside a building. This has shown the capability of a wood chips bed to regulate humidity inside the building, to improve thermal comfort, and so potentially reduce building energy consumption. However, it also shown that some physical parameters of the wood chips must be identified to validate the proposed model and the associated results. This paper presents an experimental setup able to study such a wood chips bed with different solicitations. It consists of a simple duct filled with wood chips and crossed by an air flow with variable temperature and relative humidity. Its main objective is to study the thermal behavior of the wood chips bed by controlling temperature and relative humidity of the air that enters into it and by observing the same parameters at the output. First, the experimental set up is described according to previous results. A focus is made on the particular properties that have to be characterized. Then some case studies are presented in relation to the previous results in order to identify the key physical properties. Finally, the feasibility of the proposed technology is discussed, and some model validation paths are given.

Keywords: wood chips bed, experimental set-up, bio-based material, desiccant, relative humidity, water content, thermal behaviour, air treatment

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4651 Study of Complex (CO) 3Ti (PHND) and CpV (PHND) (PHND = Phénanthridine)

Authors: Akila Tayeb-Benmachiche, Saber-Mustapha Zendaoui, Salah-Eddine Bouaoud, Bachir Zouchoune

Abstract:

The variation of the metal coordination site in π-coordinated polycyclic aromatic hydrocarbons (PAH) corresponds to the haptotropic rearrangement or haptotropic migration in which the metal fragment MLn is considered as the moveable moiety that is shifted between two rings of polycyclic or heteropolycyclic ligands. These structural characteristics and dynamical properties give to this category of transition metal complexes a considerable interest. We have investigated the coordination and the haptotropic shifts of (CO)3Ti and CpV moieties over the phenanthridine aromatic system and according to the metal atom nature. The optimization of (CO)3Ti(PHND) and CpV(PHND), using the Amsterdam Density Functional (ADF) program, without a symmetrical restriction of geometry gives an η6 coordination mode of the C6 and C5N rings, which in turn give rise to a six low-lying deficient 16-MVE of each (CO)3Ti(PHND) and CpV(PHND) structure (three singlet and three triplet state structures for Ti complexes and three triplet and three quintet state structures for V complexes). Thus, the η6–η6 haptotropic migration of the metal fragment MLn from the terminal C6 ring to the central C5N ring has been achieved by a loss of energy. However, its η6–η6 haptotropic migration from central C5N ring to the terminal C6 rings has been accomplished by a gain of energy. These results show the capability of the phenanthridine ligand to adapt itself to the electronic demand of the metal in agreement with the nature of the metal–ligand bonding and demonstrate that this theoretical study can also be applied to large fused π-systems.

Keywords: electronic structure, bonding analysis, density functional theory, coordination chemistry haptotropic migration

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4650 Tourism Area Development Optimation Based on Solar-Generated Renewable Energy Technology at Karimunjawa, Central Java Province, Indonesia

Authors: Yanuar Tri Wahyu Saputra, Ramadhani Pamapta Putra

Abstract:

Karimunjawa is one among Indonesian islands which is lacking of electricity supply. Despite condition above, Karimunjawa is an important tourism object in Indonesia's Central Java Province. Solar Power Plant is a potential technology to be applied in Karimunjawa, in order to fulfill the island's electrical supply need and to increase daily life and tourism quality among tourists and local population. This optimation modeling of Karimunjawa uses HOMER software program. The data we uses include wind speed data in Karimunjawa from BMKG (Indonesian Agency for Meteorology, Climatology and Geophysics), annual weather data in Karimunjawa from NASA, electricity requirements assumption data based on number of houses and business infrastructures in Karimunjawa. This modeling aims to choose which three system categories offer the highest financial profit with the lowest total Net Present Cost (NPC). The first category uses only PV with 8000 kW of electrical power and NPC value of $6.830.701. The second category uses hybrid system which involves both 1000 kW PV and 100 kW generator which results in total NPC of $6.865.590. The last category uses only generator with 750 kW of electrical power that results in total NPC of $ 16.368.197, the highest total NPC among the three categories. Based on the analysis above, we can conclude that the most optimal way to fulfill the electricity needs in Karimunjawa is to use 8000 kW PV with lower maintenance cost.

Keywords: Karimunjawa, renewable energy, solar power plant, HOMER

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4649 Non-Burn Treatment of Health Care Risk Waste

Authors: Jefrey Pilusa, Tumisang Seodigeng

Abstract:

This research discusses a South African case study for the potential of utilizing refuse-derived fuel (RDF) obtained from non-burn treatment of health care risk waste (HCRW) as potential feedstock for green energy production. This specific waste stream can be destroyed via non-burn treatment technology involving high-speed mechanical shredding followed by steam or chemical injection to disinfect the final product. The RDF obtained from this process is characterised by a low moisture, low ash, and high calorific value which means it can be potentially used as high-value solid fuel. Due to the raw feed of this RDF being classified as hazardous, the final RDF has been reported to be non-infectious and can blend with other combustible wastes such as rubber and plastic for waste to energy applications. This study evaluated non-burn treatment technology as a possible solution for on-site destruction of HCRW in South African private and public health care centres. Waste generation quantities were estimated based on the number of registered patient beds, theoretical bed occupancy. Time and motion study was conducted to evaluate the logistics viability of on-site treatment. Non-burn treatment technology for HCRW is a promising option for South Africa, and successful implementation of this method depends upon the initial capital investment, operational cost and environmental permitting of such technology; there are other influencing factors such as the size of the waste stream, product off-take price as well as product demand.

Keywords: autoclave, disposal, fuel, incineration, medical waste

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4648 Assessment of Physical Activity Patterns in Patients with Cardiopulmonary Diseases

Authors: Ledi Neçaj

Abstract:

Objectives: The target of this paper is (1) to explain objectively physical activity model throughout three chronic cardiopulmonary conditions, and (2) to study the connection among physical activity dimensions with disease severity, self-reported physical and emotional functioning, and exercise performance. Material and Methods: This is a cross-sectional study of patients in their domestic environment. Patients with cardiopulmonary diseases were: chronic obstructive pulmonary disease (COPD), (n-63), coronary heart failure (n=60), and patients with implantable cardioverter defibrillator (n=60). Main results measures: Seven ambulatory physical activity dimensions (total steps, percentage time active, percentage time ambulating at low, medium, and hard intensity, maximum cadence for 30 non-stop minutes, and peak performance) have been measured with an accelerometer. Results: Subjects with COPD had the lowest amount of ambulatory physical activity compared with topics with coronary heart failure and cardiac dysrhythmias (all 7 interest dimensions, P<.05); total step counts have been: 5319 as opposed to 7464 as opposed to 9570, respectively. Six-minute walk distance becomes correlated (r=.44-.65, P<.01) with all physical activity dimensions inside the COPD pattern, the most powerful correlations being with total steps and peak performance. In topics with cardiac impairment, maximal oxygen intake had the most effective small to slight correlations with five of the physical activity dimensions (r=.22-.40, P<.05). In contrast, correlations among 6-minute walk test distance and physical activity have been higher (r=.48-.61, P<.01) albeit in a smaller pattern of most effective patients with coronary heart failure. For all three samples, self-reported physical and mental health functioning, age, frame mass index, airflow obstruction, and ejection fraction had both exceptionally small and no significant correlations with physical activity. Conclusions: Findings from this study present a profitable benchmark of physical activity patterns in individuals with cardiopulmonary diseases for comparison with future studies. All seven dimensions of ambulatory physical activity have disfavor between subjects with COPD, heart failure, and cardiac dysrhythmias. Depending on the research or clinical goal, the use of one dimension, such as total steps, may be sufficient. Although physical activity had high correlations with performance on a six-minute walk test relative to other variables, accelerometers-based physical activity monitoring provides unique, important information about real-world behavior in patients with cardiopulmonary not already captured with existing measures.

Keywords: ambulatory physical activity, walking, monitoring, COPD, heart failure, implantable defibrillator, exercise performance

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4647 Factors Influencing Intention to Engage in Long-term Care Services among Nursing Aide Trainees and the General Public

Authors: Ju-Chun Chien

Abstract:

Rapid aging and depopulation could lead to serious problems, including workforce shortages and health expenditure costs. The current and predicted future LTC workforce shortages could be a real threat to Taiwan’s society. By means of comparison of data from 144 nursing aide trainees and 727 general public, the main purpose of the present study was to determine whether there were any notable differences between the two groups toward engaging in LTC services. Moreover, this study focused on recognizing the attributes of the general public who had the willingness to take LTC jobs but continue to ride the fence. A self-developed questionnaire was designed based on Ajzen’s Theory of Planned Behavior model. After conducting exploratory factor analysis (EFA) and reliability analysis, the questionnaire was a reliable and valid instrument for both nursing aide trainees and the general public. The main results were as follows: Firstly, nearly 70% of nursing aide trainees showed interest in LTC jobs. Most of them were middle-aged female (M = 46.85, SD = 9.31), had a high school diploma or lower, had unrelated work experience in healthcare, and were mostly unemployed. The most common reason for attending the LTC training program was to gain skills in a particular field. The second most common reason was to obtain the license. The third and fourth reasons were to be interested in caring for people and to increase income. The three major reasons that might push them to leave LTC jobs were physical exhaustion, payment is bad, and being looked down on. Secondly, the variables that best-predicted nursing aide trainees’ intention to engage in LTC services were having personal willingness, perceived behavior control, with high school diploma or lower, and supported from family and friends. Finally, only 11.80% of the general public reported having interest in LTC jobs (the disapproval rating was 50% for the general public). In comparison to nursing aide trainees who showed interest in LTC settings, 64.8% of the new workforce for LTC among the general public was male and had an associate degree, 54.8% had relevant healthcare experience, 67.1% was currently employed, and they were younger (M = 32.19, SD = 13.19) and unmarried (66.3%). Furthermore, the most commonly reason for the new workforce to engage in LTC jobs were to gain skills in a particular field. The second priority was to be interested in caring for people. The third and fourth most reasons were to give back to society and to increase income, respectively. The top five most commonly reasons for the new workforce to quitting LTC jobs were listed as follows: physical exhaustion, being looked down on, excessive working hours, payment is bad, and excessive job stress.

Keywords: long-term care services, nursing aide trainees, Taiwanese people, theory of planned behavior

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4646 Branding in FMCG Sector in India: A Comparison of Indian and Multinational Companies

Authors: Pragati Sirohi, Vivek Singh Rana

Abstract:

Brand is a name, term, sign, symbol or design or a combination of all these which is intended to identify the goods or services of one seller or a group of sellers and to differentiate them from those of the competitors and perception influences purchase decisions here and so building that perception is critical. The FMCG industry is a low margin business. Volumes hold the key to success in this industry. Therefore, the industry has a strong emphasis on marketing. Creating strong brands is important for FMCG companies and they devote considerable money and effort in developing brands. Brand loyalty is fickle. Companies know this and that is why they relentlessly work towards brand building. The purpose of the study is a comparison between Indian and Multinational companies with regard to FMCG sector in India. It has been hypothesized that after liberalization the Indian companies has taken up the challenge of globalization and some of these are giving a stiff competition to MNCs. There is an existence of strong brand image of MNCs compared to Indian companies. Advertisement expenditures of MNCs are proportionately higher compared to Indian counterparts. The operational area of the study is the country as a whole. Continuous time series data is available from 1996-2014 for the selected 8 companies. The selection of these companies is done on the basis of their large market share, brand equity and prominence in the market. Research methodology focuses on finding trend growth rates of market capitalization, net worth, and brand values through regression analysis by the usage of secondary data from prowess database developed by CMIE (Centre for monitoring Indian Economy). Estimation of brand values of selected FMCG companies is being attempted, which can be taken to be the excess of market capitalization over the net worth of a company. Brand value indices are calculated. Correlation between brand values and advertising expenditure is also measured to assess the effect of advertising on branding. Major results indicate that although MNCs enjoy stronger brand image but few Indian companies like ITC is the outstanding leader in terms of its market capitalization and brand values. Dabur and Tata Global Beverages Ltd are competing equally well on these values. Advertisement expenditures are the highest for HUL followed by ITC, Colgate and Dabur which shows that Indian companies are not behind in the race. Although advertisement expenditures are playing a role in brand building process there are many other factors which affect the process. Also, brand values are decreasing over the years for FMCG companies in India which show that competition is intense with aggressive price wars and brand clutter. Implications for Indian companies are that they have to consistently put in proactive and relentless efforts in their brand building process. Brands need focus and consistency. Brand longevity without innovation leads to brand respect but does not create brand value.

Keywords: brand value, FMCG, market capitalization, net worth

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4645 Experimental Investigation of Gas Bubble Behaviours in a Domestic Heat Pump Water Heating System

Authors: J. B. Qin, X. H. Jiang, Y. T. Ge

Abstract:

The growing awareness of global warming potential has internationally aroused interest and demand in reducing greenhouse gas emissions produced by human activity. Much national energy in the UK had been consumed in the residential sector mainly for space heating and domestic hot water production. Currently, gas boilers are mostly applied in the domestic water heating which contribute significantly to excessive CO2 emissions and consumption of primary energy resources. The issues can be solved by popularizing heat pump systems that are attributable to higher performance efficiency than those of traditional gas boilers. Even so, the heat pump system performance can be further enhanced if the dissolved gases in its hot water circuit can be efficiently discharged.  To achieve this target, the bubble behaviors in the heat pump water heating system need to be extensively investigated. In this paper, by varying different experimental conditions, the effects of various heat pump hot water side parameters on gas microbubble diameters were measured and analyzed. Correspondingly, the effect of each parameter has been investigated. These include varied system pressures, water flow rates, saturation ratios and heat outputs. The results measurement showed that the water flow rate is the most significant parameter to influence on gas microbubble productions. The research outcomes can significantly contribute to the understanding of gas bubble behaviors at domestic heat pump water heating systems and thus the efficient way for the discharging of the associated dissolved gases.  

Keywords: heat pump water heating system, microbubble formation, dissolved gases in water, effectiveness

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4644 Computational Modelling of pH-Responsive Nanovalves in Controlled-Release System

Authors: Tomilola J. Ajayi

Abstract:

A category of nanovalves system containing the α-cyclodextrin (α-CD) ring on a stalk tethered to the pores of mesoporous silica nanoparticles (MSN) is theoretically and computationally modelled. This functions to control opening and blocking of the MSN pores for efficient targeted drug release system. Modeling of the nanovalves is based on the interaction between α-CD and the stalk (p-anisidine) in relation to pH variation. Conformational analysis was carried out prior to the formation of the inclusion complex, to find the global minimum of both neutral and protonated stalk. B3LYP/6-311G**(d, p) basis set was employed to attain all theoretically possible conformers of the stalk. Six conformers were taken into considerations, and the dihedral angle (θ) around the reference atom (N17) of the p-anisidine stalk was scanned from 0° to 360° at 5° intervals. The most stable conformer was obtained at a dihedral angle of 85.3° and was fully optimized at B3LYP/6-311G**(d, p) level of theory. The most stable conformer obtained from conformational analysis was used as the starting structure to create the inclusion complexes. 9 complexes were formed by moving the neutral guest into the α-CD cavity along the Z-axis in 1 Å stepwise while keeping the distance between dummy atom and OMe oxygen atom on the stalk restricted. The dummy atom and the carbon atoms on α-CD structure were equally restricted for orientation A (see Scheme 1). The generated structures at each step were optimized with B3LYP/6-311G**(d, p) methods to determine their energy minima. Protonation of the nitrogen atom on the stalk occurs at acidic pH, leading to unsatisfactory host-guest interaction in the nanogate; hence there is dethreading. High required interaction energy and conformational change are theoretically established to drive the release of α-CD at a certain pH. The release was found to occur between pH 5-7 which agreed with reported experimental results. In this study, we applied the theoretical model for the prediction of the experimentally observed pH-responsive nanovalves which enables blocking, and opening of mesoporous silica nanoparticles pores for targeted drug release system. Our results show that two major factors are responsible for the cargo release at acidic pH. The higher interaction energy needed for the complex/nanovalve formation to exist after protonation as well as conformational change upon protonation are driving the release due to slight pH change from 5 to 7.

Keywords: nanovalves, nanogate, mesoporous silica nanoparticles, cargo

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4643 Recycled Use of Solid Wastes in Building Material: A Review

Authors: Oriyomi M. Okeyinka, David A. Oloke, Jamal M. Khatib

Abstract:

Large quantities of solid wastes being generated worldwide from sources such as household, domestic, industrial, commercial and construction demolition activities, leads to environmental concerns. Utilization of these wastes in making building construction materials can reduce the magnitude of the associated problems. When these waste products are used in place of other conventional materials, natural resources and energy are preserved and expensive and/or potentially harmful waste disposal is avoided. Recycling which is regarded as the third most preferred waste disposal option, with its numerous environmental benefits, stand as a viable option to offset the environmental impact associated with the construction industry. This paper reviews the results of laboratory tests and important research findings, and the potential of using these wastes in building construction materials with focus on sustainable development. Research gaps, which includes; the need to develop standard mix design for solid waste based building materials; the need to develop energy efficient method of processing solid waste use in concrete; the need to study the actual behavior or performance of such building materials in practical application and the limited real life application of such building materials have also been identified. Therefore a research is being proposed to develop an environmentally friendly, lightweight building block from recycled waste paper, without the use of cement, and with properties suitable for use as walling unit. This proposed research intends to incorporate, laboratory experimentation and modeling to address the identified research gaps.

Keywords: recycling, solid wastes, construction, building materials

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4642 Assessing the Environmental Efficiency of China’s Power System: A Spatial Network Data Envelopment Analysis Approach

Authors: Jianli Jiang, Bai-Chen Xie

Abstract:

The climate issue has aroused global concern. Achieving sustainable development is a good path for countries to mitigate environmental and climatic pressures, although there are many difficulties. The first step towards sustainable development is to evaluate the environmental efficiency of the energy industry with proper methods. The power sector is a major source of CO2, SO2, and NOx emissions. Evaluating the environmental efficiency (EE) of power systems is the premise to alleviate the terrible situation of energy and the environment. Data Envelopment Analysis (DEA) has been widely used in efficiency studies. However, measuring the efficiency of a system (be it a nation, region, sector, or business) is a challenging task. The classic DEA takes the decision-making units (DMUs) as independent, which neglects the interaction between DMUs. While ignoring these inter-regional links may result in a systematic bias in the efficiency analysis; for instance, the renewable power generated in a certain region may benefit the adjacent regions while the SO2 and CO2 emissions act oppositely. This study proposes a spatial network DEA (SNDEA) with a slack measure that can capture the spatial spillover effects of inputs/outputs among DMUs to measure efficiency. This approach is used to study the EE of China's power system, which consists of generation, transmission, and distribution departments, using a panel dataset from 2014 to 2020. In the empirical example, the energy and patent inputs, the undesirable CO2 output, and the renewable energy (RE) power variables are tested for a significant spatial spillover effect. Compared with the classic network DEA, the SNDEA result shows an obvious difference tested by the global Moran' I index. From a dynamic perspective, the EE of the power system experiences a visible surge from 2015, then a sharp downtrend from 2019, which keeps the same trend with the power transmission department. This phenomenon benefits from the market-oriented reform in the Chinese power grid enacted in 2015. The rapid decline in the environmental efficiency of the transmission department in 2020 was mainly due to the Covid-19 epidemic, which hinders economic development seriously. While the EE of the power generation department witnesses a declining trend overall, this is reasonable, taking the RE power into consideration. The installed capacity of RE power in 2020 is 4.40 times that in 2014, while the power generation is 3.97 times; in other words, the power generation per installed capacity shrank. In addition, the consumption cost of renewable power increases rapidly with the increase of RE power generation. These two aspects make the EE of the power generation department show a declining trend. Incorporation of the interactions among inputs/outputs into the DEA model, this paper proposes an efficiency evaluation method on the basis of the DEA framework, which sheds some light on efficiency evaluation in regional studies. Furthermore, the SNDEA model and the spatial DEA concept can be extended to other fields, such as industry, country, and so on.

Keywords: spatial network DEA, environmental efficiency, sustainable development, power system

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4641 Evaluation of Corrosion Behaviour of Austenitic Steel 08Cr18Ni10Ti Exposed to Supercritical Water

Authors: Monika Šípová, Daniela Marušáková, Claudia Aparicio

Abstract:

New sources and ways of producing energy are still seeking, and one of the sustainable ways is Generation IV nuclear reactors. The supercritical water-cooled reactor is one of the six nuclear reactors of Generation IV, and as a consequence of the development of light water, reactors seem to be the most perspective. Thus, materials usually used in light water reactors are also tested under the expected operating conditions of the supercritical water-cooled reactor. Austenitic stainless steel 08Cr18Ni10Ti is widely used in the eastern types of light water nuclear power plants. Therefore, specimens of 08Cr18Ni10Ti were exposed to conditions close to the pseudo-critical point of water and high-temperature supercritical water. The description and evaluation of the corrosion behaviour of austenitic stainless steel have been done based on the results of X-ray diffraction in combination with energy dispersive spectroscopy and electron backscatter diffraction. Thus, significant differences have been found in the structure and composition of oxides formed depending on the temperature of exposure. The high temperature of supercritical water resulted in localised form of corrosion in contrast to the thin oxide layer of 1 µm present on the surface of specimens exposed close to the pseudo-critical point of water. The obtained results are important for further research as the supercritical water can be successfully used as a coolant for small modular reactors, which are currently of interest.

Keywords: localised corrosion, supercritical water, stainless steel, electron backscatter diffraction

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4640 Influence of Photophysical Parameters of Photoactive Materials on Exciton Diffusion Length and Diffusion Coefficient in Bulk Heterojunction Organic Solar Cells

Authors: Douglas Yeboah, Jai Singh

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It has been experimentally demonstrated that exciton diffusion length in organic solids can be improved by fine-tuning the material parameters that govern exciton transfer. Here, a theoretical study is carried out to support this finding. We have therefore derived expressions for the exciton diffusion length and diffusion coefficient of singlet and triplet excitons using Förster resonance energy transfer and Dexter carrier transfer mechanisms and are plotted as a function of photoluminescence (PL) quantum yield, spectral overlap integral, refractive index and dipole moment of the photoactive material. We found that singlet exciton diffusion length increases with PL quantum yield and spectral overlap integral, and decreases with increase in refractive index. Likewise, the triplet exciton diffusion length increases when PL quantum yield increases and dipole moment decreases. The calculated diffusion lengths in different organic materials are compared with existing experimental values and found to be in reasonable agreement. The results are expected to provide insight in developing new organic materials for fabricating bulk heterojunction (BHJ) organic solar cells (OSCs) with better photoconversion efficiency.

Keywords: Dexter carrier transfer, diffusion coefficient, exciton diffusion length, Föster resonance energy transfer, photoactive materials, photophysical parameters

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4639 Development of LSM/YSZ Composite Anode Materials for Solid Oxide Electrolysis Cells

Authors: Christian C. Vaso, Rinlee Butch M. Cervera

Abstract:

Solid oxide electrolysis cell (SOEC) is a promising technology for hydrogen production that will contribute to the sustainable energy of the future. An important component of this SOEC is the anode material and one of the promising anode material for such application is the Sr-doped LaMnO3 (LSM) and Yttrium-stabilized ZrO2 (YSZ) composite material. In this study, LSM/YSZ with different weight percent compositions of LSM and YSZ were synthesized using solid-state reaction method. The obtained samples, 60LSM/40YSZ, 50LSM/50YSZ, and 40LSM/60YSZ, were fully characterized for its microstructure using X-ray diffraction, FTIR, and SEM/EDS. EDS analysis confirmed the elemental composition and distribution of the synthesized samples. Surface morphology of the sample using SEM exhibited a well sintered and densified samples and revealed a beveled cube-like LSM morphology while the YSZ phase appeared to have a sphere-like microstructure. Density measurements using Archimedes principle showed relative densities greater than 90%. In addition, AC impedance measurement of the synthesized samples have been investigated at intermediate temperature range (400-700 °C) in an inert and oxygen gas flow environment. At pure states, LSM exhibited a high electronic conductivity while YSZ demonstrated an ionic conductivity of 3.25 x 10-4 S/cm at 700 °C under Oxygen gas environment with calculated activation energy of 0.85eV. The composite samples were also studied and revealed that as the YSZ content of the composite electrode increases, the total conductivity decreases.

Keywords: ceramic composites, fuel cells, strontium lanthanum manganite, yttria partially-stabilized zirconia

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4638 Isotope Effects on Inhibitors Binding to HIV Reverse Transcriptase

Authors: Agnieszka Krzemińska, Katarzyna Świderek, Vicente Molinier, Piotr Paneth

Abstract:

In order to understand in details the interactions between ligands and the enzyme isotope effects were studied between clinically used drugs that bind in the active site of Human Immunodeficiency Virus Reverse Transcriptase, HIV-1 RT, as well as triazole-based inhibitor that binds in the allosteric pocket of this enzyme. The magnitudes and origins of the resulting binding isotope effects were analyzed. Subsequently, binding isotope effect of the same triazole-based inhibitor bound in the active site were analyzed and compared. Together, these results show differences in binding origins in two sites of the enzyme and allow to analyze binding mode and place of newly synthesized inhibitors. Typical protocol is described below on the example of triazole ligand in the allosteric pocket. Triazole was docked into allosteric cavity of HIV-1 RT with Glide using extra-precision mode as implemented in Schroedinger software. The structure of HIV-1 RT was obtained from Protein Data Bank as structure of PDB ID 2RKI. The pKa for titratable amino acids was calculated using PROPKA software, and in order to neutralize the system 15 Cl- were added using tLEaP package implemented in AMBERTools ver.1.5. Also N-terminals and C-terminals were build using tLEaP. The system was placed in 144x160x144Å3 orthorhombic box of water molecules using NAMD program. Missing parameters for triazole were obtained at the AM1 level using Antechamber software implemented in AMBERTools. The energy minimizations were carried out by means of a conjugate gradient algorithm using NAMD. Then system was heated from 0 to 300 K with temperature increment 0.001 K. Subsequently 2 ns Langevin−Verlet (NVT) MM MD simulation with AMBER force field implemented in NAMD was carried out. Periodic Boundary Conditions and cut-offs for the nonbonding interactions, range radius from 14.5 to 16 Å, are used. After 2 ns relaxation 200 ps of QM/MM MD at 300 K were simulated. The triazole was treated quantum mechanically at the AM1 level, protein was described using AMBER and water molecules were described using TIP3P, as implemented in fDynamo library. Molecules 20 Å apart from the triazole were kept frozen, with cut-offs established on range radius from 14.5 to 16 Å. In order to describe interactions between triazole and RT free energy of binding using Free Energy Perturbation method was done. The change in frequencies from ligand in solution to ligand bounded in enzyme was used to calculate binding isotope effects.

Keywords: binding isotope effects, molecular dynamics, HIV, reverse transcriptase

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4637 Preferences of Electric Buses in Public Transport; Conclusions from Real Life Testing in Eight Swedish Municipalities

Authors: Sven Borén, Lisiana Nurhadi, Henrik Ny

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From a theoretical perspective, electric buses can be more sustainable and can be cheaper than fossil fuelled buses in city traffic. The authors have not found other studies based on actual urban public transport in Swedish winter climate. Further on, noise measurements from buses for the European market were found old. The aims of this follow-up study was therefore to test and possibly verify in a real-life environment how energy efficient and silent electric buses are, and then conclude on if electric buses are preferable to use in public transport. The Ebusco 2.0 electric bus, fitted with a 311 kWh battery pack, was used and the tests were carried out during November 2014-April 2015 in eight municipalities in the south of Sweden. Six tests took place in urban traffic and two took place in more of a rural traffic setting. The energy use for propulsion was measured via logging of the internal system in the bus and via an external charging meter. The average energy use turned out to be 8% less (0,96 kWh/km) than assumed in the earlier theoretical study. This rate allows for a 320 km range in public urban traffic. The interior of the bus was kept warm by a diesel heater (biodiesel will probably be used in a future operational traffic situation), which used 0,67 kWh/km in January. This verified that electric buses can be up to 25% cheaper when used in public transport in cities for about eight years. The noise was found to be lower, primarily during acceleration, than for buses with combustion engines in urban bus traffic. According to our surveys, most passengers and drivers appreciated the silent and comfortable ride and preferred electric buses rather than combustion engine buses. Bus operators and passenger transport executives were also positive to start using electric buses for public transport. The operators did however point out that procurement processes need to account for eventual risks regarding this new technology, along with personnel education. The study revealed that it is possible to establish a charging infrastructure for almost all studied bus lines. However, design of a charging infrastructure for each municipality requires further investigations, including electric grid capacity analysis, smart location of charging points, and tailored schedules to allow fast charging. In conclusion, electric buses proved to be a preferable alternative for all stakeholders involved in public bus transport in the studied municipalities. However, in order to electric buses to be a prominent support for sustainable development, they need to be charged either by stand-alone units or via an expansion of the electric grid, and the electricity should be made from new renewable sources.

Keywords: sustainability, electric, bus, noise, greencharge

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4636 Replica-Exchange Metadynamics Simulations of G-Quadruplex DNA Structures Under Substitution of K+ by Na+ Ions

Authors: Juan Antonio Mondragon Sanchez, Ruben Santamaria

Abstract:

The DNA G-quadruplex is a four-stranded DNA structure conformed by stacked planes of four base paired guanines (G-quartet). The guanine rich DNA sequences are present in many sites of genomic DNA and can potentially lead to the formation of G-quadruplexes, especially at the 3'-terminus of the human telomeric DNA with many TTAGGG repeats. The formation and stabilization of a G-quadruplex by small ligands at the telomeric region can inhibit the telomerase activity. In turn, the ligands can be used to regulate oncogene expression making the G-quadruplex an attractive target for anticancer therapy. Clearly, the G-quadruplex structured in the telomeric DNA is of fundamental importance for rational drug design. In this context, we investigate two G-quadruplex structures, the first follows from the sequence TTAGGG(TTAGGG)3TT (HUT1), and the second from AAAGGG(TTAGGG)3AA (HUT2), both in a K+ solution. We determine the free energy surfaces of the HUT1 and HUT2 structures and investigate their conformations using replica-exchange metadynamics simulations. The carbonyl-carbonyl distances belonging to different guanines residues are selected as the main collective variables to determine the free energy surfaces. The surfaces exhibit two main local minima, compatible with experiments on the conformational transformations of HUT1 and HUT2 under substitution of the K+ ions by the Na+ ions. The conformational transitions are not observed in short MD simulations without the use of the metadynamics approach. The results of this work should be of help to understand the formation and stability of human telomeric G-quadruplex in environments including the presence of K+ and Na+ ions.

Keywords: g-quadruplex, metadynamics, molecular dynamics, replica-exchange

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