Search results for: magnetic activated carbon
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 4984

Search results for: magnetic activated carbon

274 Analysis and Modeling of Graphene-Based Percolative Strain Sensor

Authors: Heming Yao

Abstract:

Graphene-based percolative strain gauges could find applications in many places such as touch panels, artificial skins or human motion detection because of its advantages over conventional strain gauges such as flexibility and transparency. These strain gauges rely on a novel sensing mechanism that depends on strain-induced morphology changes. Once a compression or tension strain is applied to Graphene-based percolative strain gauges, the overlap area between neighboring flakes becomes smaller or larger, which is reflected by the considerable change of resistance. Tiny strain change on graphene-based percolative strain sensor can act as an important leverage to tremendously increase resistance of strain sensor, which equipped graphene-based percolative strain gauges with higher gauge factor. Despite ongoing research in the underlying sensing mechanism and the limits of sensitivity, neither suitable understanding has been obtained of what intrinsic factors play the key role in adjust gauge factor, nor explanation on how the strain gauge sensitivity can be enhanced, which is undoubtedly considerably meaningful and provides guideline to design novel and easy-produced strain sensor with high gauge factor. We here simulated the strain process by modeling graphene flakes and its percolative networks. We constructed the 3D resistance network by simulating overlapping process of graphene flakes and interconnecting tremendous number of resistance elements which were obtained by fractionizing each piece of graphene. With strain increasing, the overlapping graphenes was dislocated on new stretched simulation graphene flake simulation film and a new simulation resistance network was formed with smaller flake number density. By solving the resistance network, we can get the resistance of simulation film under different strain. Furthermore, by simulation on possible variable parameters, such as out-of-plane resistance, in-plane resistance, flake size, we obtained the changing tendency of gauge factor with all these variable parameters. Compared with the experimental data, we verified the feasibility of our model and analysis. The increase of out-of-plane resistance of graphene flake and the initial resistance of sensor, based on flake network, both improved gauge factor of sensor, while the smaller graphene flake size gave greater gauge factor. This work can not only serve as a guideline to improve the sensitivity and applicability of graphene-based strain sensors in the future, but also provides method to find the limitation of gauge factor for strain sensor based on graphene flake. Besides, our method can be easily transferred to predict gauge factor of strain sensor based on other nano-structured transparent optical conductors, such as nanowire and carbon nanotube, or of their hybrid with graphene flakes.

Keywords: graphene, gauge factor, percolative transport, strain sensor

Procedia PDF Downloads 418
273 Emissions and Total Cost of Ownership Assessment of Hybrid Propulsion Concepts for Bus Transport with Compressed Natural Gases or Diesel Engine

Authors: Volker Landersheim, Daria Manushyna, Thinh Pham, Dai-Duong Tran, Thomas Geury, Omar Hegazy, Steven Wilkins

Abstract:

Air pollution is one of the emerging problems in our society. Targets of reduction of CO₂ emissions address low-carbon and resource-efficient transport. (Plug-in) hybrid electric propulsion concepts offer the possibility to reduce total cost of ownership (TCO) and emissions for public transport vehicles (e.g., bus application). In this context, typically, diesel engines are used to form the hybrid propulsion system of the vehicle. Though the technological development of diesel engines experience major advantages, some challenges such as the high amount of particle emissions remain relevant. Gaseous fuels (i.e., compressed natural gases (CNGs) or liquefied petroleum gases (LPGs) represent an attractive alternative to diesel because of their composition. In the framework of the research project 'Optimised Real-world Cost-Competitive Modular Hybrid Architecture' (ORCA), which was funded by the EU, two different hybrid-electric propulsion concepts have been investigated: one using a diesel engine as internal combustion engine and one using CNG as fuel. The aim of the current study is to analyze specific benefits for the aforementioned hybrid propulsion systems for predefined driving scenarios with regard to emissions and total cost of ownership in bus application. Engine models based on experimental data for diesel and CNG were developed. For the purpose of designing optimal energy management strategies for each propulsion system, maps-driven or quasi-static models for specific engine types are used in the simulation framework. An analogous modelling approach has been chosen to represent emissions. This paper compares the two concepts regarding their CO₂ and NOx emissions. This comparison is performed for relevant bus missions (urban, suburban, with and without zero-emission zone) and with different energy management strategies. In addition to the emissions, also the downsizing potential of the combustion engine has been analysed to minimize the powertrain TCO (pTCO) for plug-in hybrid electric buses. The results of the performed analyses show that the hybrid vehicle concept using the CNG engine shows advantages both with respect to emissions as well as to pTCO. The pTCO is 10% lower, CO₂ emissions are 13% lower, and the NOx emissions are more than 50% lower than with the diesel combustion engine. These results are consistent across all usage profiles under investigation.

Keywords: bus transport, emissions, hybrid propulsion, pTCO, CNG

Procedia PDF Downloads 149
272 Geochemical Study of Natural Bitumen, Condensate and Gas Seeps from Sousse Area, Central Tunisia

Authors: Belhaj Mohamed, M. Saidi, N. Boucherab, N. Ouertani, I. Bouazizi, M. Ben Jrad

Abstract:

Natural hydrocarbon seepage has helped petroleum exploration as a direct indicator of gas and/or oil subsurface accumulations. Surface macro-seeps are generally an indication of a fault in an active Petroleum Seepage System belonging to a Total Petroleum System. This paper describes a case study in which multiple analytical techniques were used to identify and characterize trace petroleum-related hydrocarbons and other volatile organic compounds in groundwater samples collected from Sousse aquifer (Central Tunisia). The analytical techniques used for analyses of water samples included gas chromatography-mass spectrometry (GC-MS), capillary GC with flame-ionization detection, Compund Specific Isotope Analysis, Rock Eval Pyrolysis. The objective of the study was to confirm the presence of gasoline and other petroleum products or other volatile organic pollutants in those samples in order to assess the respective implication of each of the potentially responsible parties to the contamination of the aquifer. In addition, the degree of contamination at different depths in the aquifer was also of interest. The oil and gas seeps have been investigated using biomarker and stable carbon isotope analyses to perform oil-oil and oil-source rock correlations. The seepage gases are characterized by high CH4 content, very low δ13CCH4 values (-71,9 ‰) and high C1/C1–5 ratios (0.95–1.0), light deuterium–hydrogen isotope ratios (-198 ‰) and light δ13CC2 and δ13CCO2 values (-23,8‰ and-23,8‰ respectively) indicating a thermogenic origin with the contribution of the biogenic gas. An organic geochemistry study was carried out on the more ten oil seep samples. This study includes light hydrocarbon and biomarkers analyses (hopanes, steranes, n-alkanes, acyclic isoprenoids, and aromatic steroids) using GC and GC-MS. The studied samples show at least two distinct families, suggesting two different types of crude oil origins: the first oil seeps appears to be highly mature, showing evidence of chemical and/or biological degradation and was derived from a clay-rich source rock deposited in suboxic conditions. It has been sourced mainly by the lower Fahdene (Albian) source rocks. The second oil seeps was derived from a carbonate-rich source rock deposited in anoxic conditions, well correlated with the Bahloul (Cenomanian-Turonian) source rock.

Keywords: biomarkers, oil and gas seeps, organic geochemistry, source rock

Procedia PDF Downloads 445
271 Development of DEMO-FNS Hybrid Facility and Its Integration in Russian Nuclear Fuel Cycle

Authors: Yury S. Shpanskiy, Boris V. Kuteev

Abstract:

Development of a fusion-fission hybrid facility based on superconducting conventional tokamak DEMO-FNS runs in Russia since 2013. The main design goal is to reach the technical feasibility and outline prospects of industrial hybrid technologies providing the production of neutrons, fuel nuclides, tritium, high-temperature heat, electricity and subcritical transmutation in Fusion-Fission Hybrid Systems. The facility should operate in a steady-state mode at the fusion power of 40 MW and fission reactions of 400 MW. Major tokamak parameters are the following: major radius R=3.2 m, minor radius a=1.0 m, elongation 2.1, triangularity 0.5. The design provides the neutron wall loading of ~0.2 MW/m², the lifetime neutron fluence of ~2 MWa/m², with the surface area of the active cores and tritium breeding blanket ~100 m². Core plasma modelling showed that the neutron yield ~10¹⁹ n/s is maximal if the tritium/deuterium density ratio is 1.5-2.3. The design of the electromagnetic system (EMS) defined its basic parameters, accounting for the coils strength and stability, and identified the most problematic nodes in the toroidal field coils and the central solenoid. The EMS generates toroidal, poloidal and correcting magnetic fields necessary for the plasma shaping and confinement inside the vacuum vessel. EMC consists of eighteen superconducting toroidal field coils, eight poloidal field coils, five sections of a central solenoid, correction coils, in-vessel coils for vertical plasma control. Supporting structures, the thermal shield, and the cryostat maintain its operation. EMS operates with the pulse duration of up to 5000 hours at the plasma current up to 5 MA. The vacuum vessel (VV) is an all-welded two-layer toroidal shell placed inside the EMS. The free space between the vessel shells is filled with water and boron steel plates, which form the neutron protection of the EMS. The VV-volume is 265 m³, its mass with manifolds is 1800 tons. The nuclear blanket of DEMO-FNS facility was designed to provide functions of minor actinides transmutation, tritium production and enrichment of spent nuclear fuel. The vertical overloading of the subcritical active cores with MA was chosen as prospective. Analysis of the device neutronics and the hybrid blanket thermal-hydraulic characteristics has been performed for the system with functions covering transmutation of minor actinides, production of tritium and enrichment of spent nuclear fuel. A study of FNS facilities role in the Russian closed nuclear fuel cycle was performed. It showed that during ~100 years of operation three FNS facilities with fission power of 3 GW controlled by fusion neutron source with power of 40 MW can burn 98 tons of minor actinides and 198 tons of Pu-239 can be produced for startup loading of 20 fast reactors. Instead of Pu-239, up to 25 kg of tritium per year may be produced for startup of fusion reactors using blocks with lithium orthosilicate instead of fissile breeder blankets.

Keywords: fusion-fission hybrid system, conventional tokamak, superconducting electromagnetic system, two-layer vacuum vessel, subcritical active cores, nuclear fuel cycle

Procedia PDF Downloads 147
270 Enhancing Photocatalytic Hydrogen Production: Modification of TiO₂ by Coupling with Semiconductor Nanoparticles

Authors: Saud Hamdan Alshammari

Abstract:

Photocatalytic water splitting to produce hydrogen (H₂) has obtained significant attention as an environmentally friendly technology. This process, which produces hydrogen from water and sunlight, represents a renewable energy source. Titanium dioxide (TiO₂) plays a critical role in photocatalytic hydrogen production due to its chemical stability, availability, and low cost. Nevertheless, TiO₂'s wide band gap (3.2 eV) limits its visible light absorption and might affect the effectiveness of the photocatalytic. Coupling TiO₂ with other semiconductors is a strategy that can enhance TiO₂ by narrowing its band gap and improving visible light absorption. This paper studies the modification of TiO₂ by coupling it with another semiconductor such as CdS nanoparticles using a reflux reactor and autoclave reactor that helps form a core-shell structure. Characterization techniques, including TEM and UV-Vis spectroscopy, confirmed successful coating of TiO₂ on CdS core, reduction of the band gap from 3.28 eV to 3.1 eV, and enhanced light absorption in the visible region. These modifications are attributed to the heterojunction structure between TiO₂ and CdS.The essential goal of this study is to improve TiO₂ for use in photocatalytic water splitting to enhance hydrogen production. The core-shell TiO₂@CdS nanoparticles exhibited promising results, due to band gap narrowing and improved light absorption. Future work will involve adding Pt as a co-catalyst, which is known to increase surface reaction activity by enhancing proton adsorption. Evaluation of the TiO₂@CdS@Pt catalyst will include performance assessments and hydrogen productivity tests, considering factors such as effective shapes and material ratios. Moreover, the study could be enhanced by studying further modifications to the catalyst and displaying additional performance evaluations. For instance, doping TiO₂ with metals such as nickel (Ni), iron (Fe), and cobalt (Co) and non-metals such as nitrogen (N), carbon (C), and sulfur (S) could positively influence the catalyst by reducing the band gap, enhancing the separation of photogenerated electron-hole pairs, and increasing the surface area, respectively. Additionally, to further improve catalytic performance, examining different catalyst morphologies, such as nanorods, nanowires, and nanosheets, in hydrogen production could be highly beneficial. Optimizing photoreactor design for efficient photon delivery and illumination will further enhance the photocatalytic process. These strategies collectively aim to overcome current challenges and improve the efficiency of hydrogen production via photocatalysis.

Keywords: hydrogen production, photocatalytic, water spliiting, semiconductor, nanoparticles

Procedia PDF Downloads 23
269 Recent Trends in Transportable First Response Healthcare Architecture

Authors: Stephen Verderber

Abstract:

The World Health Organization (WHO) calls for research and development on ecologically sustainable, resilient structures capable of effectively responding to disaster events globally, in response to climate change, politically based diasporas, earthquakes, and other adverse events upending the rhythms of everyday life globally. By 2050, nearly 80% of the world’s population will reside in coastal zones, and this, coupled with the increasingly dire impacts of climate change, constitute a recipe for further chaos and disruption, and in light of these events, architects have yet to rise up to meet the challenge. In the arena of healthcare, rapidly deployable clinics and field hospitals can provide immediate assistance in medically underserved disaster strike zones. Transportable facilities offer multiple advantages over conventional, fixed-site hospitals, as lightweight, comparatively unencumbered alternatives. These attributes have been proven repeatedly in 20th century vehicular and tent-based structures deployed in frontline combat theaters and in prior natural disasters. Prefab transportable clinics and trauma centers recently responded adroitly to medical emergencies in the aftermath of the Haitian (2010) and Ecuadorian (2016) earthquakes, and in North American post-hurricane relief efforts (2017) while architects continue to be castigated by their engineer colleagues as chronically poor first responders. Architecturally based portable structures for healthcare currently include Redeployable Health Centers (RHCs), Redeployable Trauma Centers (RTCs), and Permanent Modular Installations (PMIs). Five tectonic variants within this typology have recently been operationalized in the field: 1. Vehicular-based Nomadics: Prefab modules installed on a truck chassis with interior compartments dropped in prior to final assembly. Alternately, a two-component apparatus is preferred, with a truck cab pulling a modular medical unit, with independent transiting component; 2. Tent and Pneumatic Systems: Tent/yurt precursors and inflatable systems lightweight and responsive to topographically challenging terrain and diverse climates; 3. Containerized Systems: The standard modular intermodal-shipping container affords structural strength, resiliency in difficult transiting conditions, and can be densely close-packed and these can be custom-built or hold flat-pack systems; 4. Flat-Packs and Pop-Up Systems: These kit-of-part assemblies are shipped in standardized or specially-designed ISO containers; and 5. Hybrid Systems: These consist of composite facilities representing a synthesis of mobile vehicular components and/or tent or shipping containers, fused with conventional or pneumatically activated tent systems. Hybrids are advantageous in many installation contexts from an aesthetic, fabrication, and transiting perspective. Advantages/disadvantages of various modular systems are comparatively examined, followed by presentation of a compendium of 80 evidence (research)-based planning and design considerations addressing site/context, transiting and commissioning, triage, decontamination/intake, diagnostic and treatment, facility tectonics, and administration/total environment. The benefits of offsite pre-manufactured fabrication are examined, as is anticipated growth in international demand for transportable healthcare facilities to meet the challenges posed by accelerating global climate change and global conflicts. This investigation into rapid response facilities for pre and post-disaster zones is drawn from a recent book by the author, the first on architecture on this topic (Innovations in Transportable Healthcare Architecture).

Keywords: disaster mitigation, rapid response healthcare architecture, offsite prefabrication

Procedia PDF Downloads 118
268 New Suspension Mechanism for a Formula Car using Camber Thrust

Authors: Shinji Kajiwara

Abstract:

The basic ability of a vehicle is the ability to “run”, “turn” and “stop”. The safeness and comfort during a drive on various road surfaces and speed depends on the performance of these basic abilities of the vehicle. Stability and maneuverability of a vehicle is vital in automotive engineering. Stability of a vehicle is the ability of the vehicle to revert back to a stable state during a drive when faced with crosswind and irregular road conditions. Maneuverability of a vehicle is the ability of the vehicle to change direction during a drive swiftly based on the steering of the driver. The stability and maneuverability of a vehicle can also be defined as the driving stability of the vehicle. Since fossil fueled vehicle is the main type of transportation today, the environmental factor in automotive engineering is also vital. By improving the fuel efficiency of the vehicle, the overall carbon emission will be reduced thus reducing the effect of global warming and greenhouse gas on the Earth. Another main focus of the automotive engineering is the safety performance of the vehicle especially with the worrying increase of vehicle collision every day. With better safety performance on a vehicle, every driver will be more confidence driving every day. Next, let us focus on the “turn” ability of a vehicle. By improving this particular ability of the vehicle, the cornering limit of the vehicle can be improved thus increasing the stability and maneuverability factor. In order to improve the cornering limit of the vehicle, a study to find the balance between the steering systems, the stability of the vehicle, higher lateral acceleration and the cornering limit detection must be conducted. The aim of this research is to study and develop a new suspension system that that will boost the lateral acceleration of the vehicle and ultimately improving the cornering limit of the vehicle. This research will also study environmental factor and the stability factor of the new suspension system. The double wishbone suspension system is widely used in four-wheel vehicle especially for high cornering performance sports car and racing car. The double wishbone designs allow the engineer to carefully control the motion of the wheel by controlling such parameters as camber angle, caster angle, toe pattern, roll center height, scrub radius, scuff and more. The development of the new suspension system will focus on the ability of the new suspension system to optimize the camber control and to improve the camber limit during a cornering motion. The research will be carried out using the CAE analysis tool. Using this analysis tool we will develop a JSAE Formula Machine equipped with the double wishbone system and also the new suspension system and conduct simulation and conduct studies on performance of both suspension systems.

Keywords: automobile, camber thrust, cornering force, suspension

Procedia PDF Downloads 323
267 Development of Wound Dressing System Based on Hydrogel Matrix Incorporated with pH-Sensitive Nanocarrier-Drug Systems

Authors: Dagmara Malina, Katarzyna Bialik-Wąs, Klaudia Pluta

Abstract:

The growing significance of transdermal systems, in which skin is a route for systemic drug delivery, has generated a considerable amount of data which has resulted in a deeper understanding of the mechanisms of transport across the skin in the context of the controlled and prolonged release of active substances. One of such solutions may be the use of carrier systems based on intelligent polymers with different physicochemical properties. In these systems, active substances, e.g. drugs, can be conjugated (attached), immobilized, or encapsulated in a polymer matrix that is sensitive to specific environmental conditions (e.g. pH or temperature changes). Intelligent polymers can be divided according to their sensitivity to specific environmental stimuli such as temperature, pH, light, electric, magnetic, sound, or electromagnetic fields. Materials & methods—The first stage of the presented research concerned the synthesis of pH-sensitive polymeric carriers by a radical polymerization reaction. Then, the selected active substance (hydrocortisone) was introduced into polymeric carriers. In a further stage, bio-hybrid sodium alginate/poly(vinyl alcohol) – SA/PVA-based hydrogel matrices modified with various carrier-drug systems were prepared with the chemical cross-linking method. The conducted research included the assessment of physicochemical properties of obtained materials i.e. degree of hydrogel swelling and degradation studies as a function of pH in distilled water and phosphate-buffered saline (PBS) at 37°C in time. The gel fraction represents the insoluble gel fraction as a result of inter-molecule cross-linking formation was also measured. Additionally, the chemical structure of obtained hydrogels was confirmed using FT-IR spectroscopic technique. The dynamic light scattering (DLS) technique was used for the analysis of the average particle size of polymer-carriers and carrier-drug systems. The nanocarriers morphology was observed using SEM microscopy. Results & Discussion—The analysis of the encapsulated polymeric carriers showed that it was possible to obtain the time-stable empty pH-sensitive carrier with an average size 479 nm and the encapsulated system containing hydrocortisone with an average 543 nm, which was introduced into hydrogel structure. Bio-hybrid hydrogel matrices are stable materials, and the presence of an additional component: pH-sensitive carrier – hydrocortisone system, does not reduce the degree of cross-linking of the matrix nor its swelling ability. Moreover, the results of swelling tests indicate that systems containing higher concentrations of the drug have a slightly higher sorption capacity in each of the media used. All analyzed materials show stable and statically changing swelling values in simulated body fluids - there is no sudden fluid uptake and no rapid release from the material. The analysis of FT-IR spectra confirms the chemical structure of the obtained bio-hybrid hydrogel matrices. In the case of modifications with a pH-sensitive carrier, a much more intense band can be observed in the 3200-3500 cm⁻¹ range, which most likely originates from the strong hydrogen interactions that occur between individual components.

Keywords: hydrogels, polymer nanocarriers, sodium alginate/poly(vinyl alcohol) matrices, wound dressings.

Procedia PDF Downloads 147
266 Self-Assembling Layered Double Hydroxide Nanosheets on β-FeOOH Nanorods for Reducing Fire Hazards of Epoxy Resin

Authors: Wei Wang, Yuan Hu

Abstract:

Epoxy resins (EP), one of the most important thermosetting polymers, is widely applied in various fields due to its desirable properties, such as excellent electrical insulation, low shrinkage, outstanding mechanical stiffness, satisfactory adhesion and solvent resistance. However, like most of the polymeric materials, EP has the fatal drawbacks including inherent flammability and high yield of toxic smoke, which restricts its application in the fields requiring fire safety. So, it is still a challenge and an interesting subject to develop new flame retardants which can not only remarkably improve the flame retardancy, but also render modified resins low toxic gases generation. In recent work, polymer nanocomposites based on nanohybrids that contain two or more kinds of nanofillers have drawn intensive interest, which can realize performance enhancements. The realization of previous hybrids of carbon nanotubes (CNTs) and molybdenum disulfide provides us a novel route to decorate layered double hydroxide (LDH) nanosheets on the surface of β-FeOOH nanorods; the deposited LDH nanosheets can fill the network and promote the work efficiency of β-FeOOH nanorods. Moreover, the synergistic effects between LDH and β-FeOOH can be anticipated to have potential applications in reducing fire hazards of EP composites for the combination of condense-phase and gas-phase mechanism. As reported, β-FeOOH nanorods can act as a core to prepare hybrid nanostructures combining with other nanoparticles through electrostatic attraction through layer-by-layer assembly technique. In this work, LDH nanosheets wrapped β-FeOOH nanorods (LDH-β-FeOOH) hybrids was synthesized by a facile method, with the purpose of combining the characteristics of one dimension (1D) and two dimension (2D), to improve the fire resistance of epoxy resin. The hybrids showed a well dispersion in EP matrix and had no obvious aggregation. Thermogravimetric analysis and cone calorimeter tests confirmed that LDH-β-FeOOH hybrids into EP matrix with a loading of 3% could obviously improve the fire safety of EP composites. The plausible flame retardancy mechanism was explored by thermogravimetric infrared (TG-IR) and X-ray photoelectron spectroscopy. The reasons were concluded: condense-phase and gas-phase. Nanofillers were transferred to the surface of matrix during combustion, which could not only shield EP matrix from external radiation and heat feedback from the fire zone, but also efficiently retard transport of oxygen and flammable pyrolysis.

Keywords: fire hazards, toxic gases, self-assembly, epoxy

Procedia PDF Downloads 174
265 High Pressure Thermophysical Properties of Complex Mixtures Relevant to Liquefied Natural Gas (LNG) Processing

Authors: Saif Al Ghafri, Thomas Hughes, Armand Karimi, Kumarini Seneviratne, Jordan Oakley, Michael Johns, Eric F. May

Abstract:

Knowledge of the thermophysical properties of complex mixtures at extreme conditions of pressure and temperature have always been essential to the Liquefied Natural Gas (LNG) industry’s evolution because of the tremendous technical challenges present at all stages in the supply chain from production to liquefaction to transport. Each stage is designed using predictions of the mixture’s properties, such as density, viscosity, surface tension, heat capacity and phase behaviour as a function of temperature, pressure, and composition. Unfortunately, currently available models lead to equipment over-designs of 15% or more. To achieve better designs that work more effectively and/or over a wider range of conditions, new fundamental property data are essential, both to resolve discrepancies in our current predictive capabilities and to extend them to the higher-pressure conditions characteristic of many new gas fields. Furthermore, innovative experimental techniques are required to measure different thermophysical properties at high pressures and over a wide range of temperatures, including near the mixture’s critical points where gas and liquid become indistinguishable and most existing predictive fluid property models used breakdown. In this work, we present a wide range of experimental measurements made for different binary and ternary mixtures relevant to LNG processing, with a particular focus on viscosity, surface tension, heat capacity, bubble-points and density. For this purpose, customized and specialized apparatus were designed and validated over the temperature range (200 to 423) K at pressures to 35 MPa. The mixtures studied were (CH4 + C3H8), (CH4 + C3H8 + CO2) and (CH4 + C3H8 + C7H16); in the last of these the heptane contents was up to 10 mol %. Viscosity was measured using a vibrating wire apparatus, while mixture densities were obtained by means of a high-pressure magnetic-suspension densimeter and an isochoric cell apparatus; the latter was also used to determine bubble-points. Surface tensions were measured using the capillary rise method in a visual cell, which also enabled the location of the mixture critical point to be determined from observations of critical opalescence. Mixture heat capacities were measured using a customised high-pressure differential scanning calorimeter (DSC). The combined standard relative uncertainties were less than 0.3% for density, 2% for viscosity, 3% for heat capacity and 3 % for surface tension. The extensive experimental data gathered in this work were compared with a variety of different advanced engineering models frequently used for predicting thermophysical properties of mixtures relevant to LNG processing. In many cases the discrepancies between the predictions of different engineering models for these mixtures was large, and the high quality data allowed erroneous but often widely-used models to be identified. The data enable the development of new or improved models, to be implemented in process simulation software, so that the fluid properties needed for equipment and process design can be predicted reliably. This in turn will enable reduced capital and operational expenditure by the LNG industry. The current work also aided the community of scientists working to advance theoretical descriptions of fluid properties by allowing to identify deficiencies in theoretical descriptions and calculations.

Keywords: LNG, thermophysical, viscosity, density, surface tension, heat capacity, bubble points, models

Procedia PDF Downloads 274
264 Integrated Passive Cooling Systems for Tropical Residential Buildings: A Review through the Lens of Latent Heat Assessment

Authors: O. Eso, M. Mohammadi, J. Darkwa, J. Calautit

Abstract:

Residential buildings are responsible for 22% of the global end-use energy demand and 17% of global CO₂ emissions. Tropical climates particularly present higher latent heat gains, leading to more cooling loads. However, the cooling processes are all based on conventional mechanical air conditioning systems which are energy and carbon intensive technologies. Passive cooling systems have in the past been considered as alternative technologies for minimizing energy consumption in buildings. Nevertheless, replacing mechanical cooling systems with passive ones will require a careful assessment of the passive cooling system heat transfer to determine if suitable to outperform their conventional counterparts. This is because internal heat gains, indoor-outdoor heat transfer, and heat transfer through envelope affects the performance of passive cooling systems. While many studies have investigated sensible heat transfer in passive cooling systems, not many studies have focused on their latent heat transfer capabilities. Furthermore, combining heat prevention, heat modulation and heat dissipation to passively cool indoor spaces in the tropical climates is critical to achieve thermal comfort. Since passive cooling systems use only one of these three approaches at a time, integrating more than one passive cooling system for effective indoor latent heat removal while still saving energy is studied. This study is a systematic review of recently published peer review journals on integrated passive cooling systems for tropical residential buildings. The missing links in the experimental and numerical studies with regards to latent heat reduction interventions are presented. Energy simulation studies of integrated passive cooling systems in tropical residential buildings are also discussed. The review has shown that comfortable indoor environment is attainable when two or more passive cooling systems are integrated in tropical residential buildings. Improvement occurs in the heat transfer rate and cooling performance of the passive cooling systems when thermal energy storage systems like phase change materials are included. Integrating passive cooling systems in tropical residential buildings can reduce energy consumption by 6-87% while achieving up to 17.55% reduction in indoor heat flux. The review has highlighted a lack of numerical studies regarding passive cooling system performance in tropical savannah climates. In addition, detailed studies are required to establish suitable latent heat transfer rate in passive cooling ventilation devices under this climate category. This should be considered in subsequent studies. The conclusions and outcomes of this study will help researchers understand the overall energy performance of integrated passive cooling systems in tropical climates and help them identify and design suitable climate specific options for residential buildings.

Keywords: energy savings, latent heat, passive cooling systems, residential buildings, tropical residential buildings

Procedia PDF Downloads 149
263 Cartilage Mimicking Coatings to Increase the Life-Span of Bearing Surfaces in Joint Prosthesis

Authors: L. Sánchez-Abella, I. Loinaz, H-J. Grande, D. Dupin

Abstract:

Aseptic loosening remains as the principal cause of revision in total hip arthroplasty (THA). For long-term implantations, submicron particles are generated in vivo due to the inherent wear of the prosthesis. When this occurs, macrophages undergo phagocytosis and secretion of bone resorptive cytokines inducing osteolysis, hence loosening of the implanted prosthesis. Therefore, new technologies are required to reduce the wear of the bearing materials and hence increase the life-span of the prosthesis. Our strategy focuses on surface modification of the bearing materials with a hydrophilic coating based on cross-linked water-soluble (meth)acrylic monomers to improve their tribological behavior. These coatings are biocompatible, with high swelling capacity and antifouling properties, mimicking the properties of natural cartilage, i.e. wear resistance with a permanent hydrated layer that prevents prosthesis damage. Cartilage mimicking based coatings may be also used to protect medical device surfaces from damage and scratches that will compromise their integrity and hence their safety. However, there are only a few reports on the mechanical and tribological characteristics of this type of coatings. Clear beneficial advantages of this coating have been demonstrated in different conditions and different materials, such as Ultra-high molecular weight polyethylene (UHMWPE), Polyethylene (XLPE), Carbon-fiber-reinforced polyetheretherketone (CFR-PEEK), cobalt-chromium (CoCr), Stainless steel, Zirconia Toughened Alumina (ZTA) and Alumina. Using routine tribological experiments, the wear for UHMWPE substrate was decreased by 75% against alumina, ZTA and stainless steel. For PEEK-CFR substrate coated, the amount of material lost against ZTA and CrCo was at least 40% lower. Experiments on hip simulator allowed coated ZTA femoral heads and coated UHMWPE cups to be validated with a decrease of 80% of loss material. Further experiments on hip simulator adding abrasive particles (1 micron sized alumina particles) during 3 million cycles, on a total of 6 million, demonstrated a decreased of around 55% of wear compared to uncoated UHMWPE and uncoated XLPE. In conclusion, CIDETEC‘s hydrogel coating technology is versatile and can be adapted to protect a large range of surfaces, even in abrasive conditions.

Keywords: cartilage, hydrogel, hydrophilic coating, joint

Procedia PDF Downloads 119
262 Energy Efficiency Measures in Canada’s Iron and Steel Industry

Authors: A. Talaei, M. Ahiduzzaman, A. Kumar

Abstract:

In Canada, an increase in the production of iron and steel is anticipated for satisfying the increasing demand of iron and steel in the oil sands and automobile industries. It is predicted that GHG emissions from iron and steel sector will show a continuous increase till 2030 and, with emissions of 20 million tonnes of carbon dioxide equivalent, the sector will account for more than 2% of total national GHG emissions, or 12% of industrial emissions (i.e. 25% increase from 2010 levels). Therefore, there is an urgent need to improve the energy intensity and to implement energy efficiency measures in the industry to reduce the GHG footprint. This paper analyzes the current energy consumption in the Canadian iron and steel industries and identifies energy efficiency opportunities to improve the energy intensity and mitigate greenhouse gas emissions from this industry. In order to do this, a demand tree is developed representing different iron and steel production routs and the technologies within each rout. The main energy consumer within the industry is found to be flared heaters accounting for 81% of overall energy consumption followed by motor system and steam generation each accounting for 7% of total energy consumption. Eighteen different energy efficiency measures are identified which will help the efficiency improvement in various subsector of the industry. In the sintering process, heat recovery from coolers provides a high potential for energy saving and can be integrated in both new and existing plants. Coke dry quenching (CDQ) has the same advantages. Within the blast furnace iron-making process, injection of large amounts of coal in the furnace appears to be more effective than any other option in this category. In addition, because coal-powered electricity is being phased out in Ontario (where the majority of iron and steel plants are located) there will be surplus coal that could be used in iron and steel plants. In the steel-making processes, the recovery of Basic Oxygen Furnace (BOF) gas and scrap preheating provides considerable potential for energy savings in BOF and Electric Arc Furnace (EAF) steel-making processes, respectively. However, despite the energy savings potential, the BOF gas recovery is not applicable in existing plants using steam recovery processes. Given that the share of EAF in steel production is expected to increase the application potential of the technology will be limited. On the other hand, the long lifetime of the technology and the expected capacity increase of EAF makes scrap preheating a justified energy saving option. This paper would present the results of the assessment of the above mentioned options in terms of the costs and GHG mitigation potential.

Keywords: Iron and Steel Sectors, Energy Efficiency Improvement, Blast Furnace Iron-making Process, GHG Mitigation

Procedia PDF Downloads 398
261 Conservation Agriculture under Mediterranean Climate: Effects on below and Above-Ground Processes during Wheat Cultivation

Authors: Vasiliki Kolake, Christos Kavalaris, Sofia Megoudi, Maria Maxouri, Panagiotis A. Karas, Aris Kyparissis, Efi Levizou

Abstract:

Conservation agriculture (CA), is a production system approach that can tackle the challenges of climate change mainly through facilitating carbon storage into the soil and increasing crop resilience. This is extremely important for the vulnerable Mediterranean agroecosystems, which already face adverse environmental conditions. The agronomic practices used in CA, i.e. permanent soil cover and no-tillage, result in reduced soil erosion and increased soil organic matter, preservation of water and improvement of quality and fertility of the soil in the long-term. Thus the functional characteristics and processes of the soil are considerably affected by the implementation of CA. The aim of the present work was to assess the effects of CA on soil nitrification potential and mycorrhizal colonization about the above-ground production in a wheat field. Two adjacent but independent field sites of 1.5ha each were used (Thessaly plain, Central Greece), comprising the no-till and conventional tillage treatments. The no-tillage site was covered by residues of the previous crop (cotton). Potential nitrification and the nitrate and ammonium content of the soil were measured at two different soil depths (3 and 15cm) at 20-days intervals throughout the growth period. Additionally, the leaf area index (LAI) was monitored at the same time-course. The mycorrhizal colonization was measured at the commencement and end of the experiment. At the final harvest, total yield and plant biomass were also recorded. The results indicate that wheat yield was considerably favored by CA practices, exhibiting a 42% increase compared to the conventional tillage treatment. The superior performance of the CA crop was also depicted in the above-ground plant biomass, where a 26% increase was recorded. LAI, which is considered a reliable growth index, did not show statistically significant differences between treatments throughout the growth period. On the contrary, significant differences were recorded in endomycorrhizal colonization one day before the final harvest, with CA plants exhibiting 20% colonization, while the conventional tillage plants hardly reached 1%. The on-going analyses of potential nitrification measurements, as well as nitrate and ammonium determination, will shed light on the effects of CA on key processes in the soil. These results will integrate the assessment of CA impact on certain below and above-ground processes during wheat cultivation under the Mediterranean climate.

Keywords: conservation agriculture, LAI, mycorrhizal colonization, potential nitrification, wheat, yield

Procedia PDF Downloads 133
260 Enhancement of Fracture Toughness for Low-Temperature Applications in Mild Steel Weldments

Authors: Manjinder Singh, Jasvinder Singh

Abstract:

Existing theories of Titanic/Liberty ship, Sydney bridge accidents and practical experience generated an interest in developing weldments those has high toughness under sub-zero temperature conditions. The purpose was to protect the joint from undergoing DBT (Ductile to brittle transition), when ambient temperature reach sub-zero levels. Metallurgical improvement such as low carbonization or addition of deoxidization elements like Mn and Si was effective to prevent fracture in weldments (crack) at low temperature. In the present research, an attempt has been made to investigate the reason behind ductile to brittle transition of mild steel weldments when subjected to sub-zero temperatures and method of its mitigation. Nickel is added to weldments using manual metal arc welding (MMAW) preventing the DBT, but progressive reduction in charpy impact values as temperature is lowered. The variation in toughness with respect to nickel content being added to the weld pool is analyzed quantitatively to evaluate the rise in toughness value with increasing nickel amount. The impact performance of welded specimens was evaluated by Charpy V-notch impact tests at various temperatures (20 °C, 0 °C, -20 °C, -40 °C, -60 °C). Notch is made in the weldments, as notch sensitive failure is particularly likely to occur at zones of high stress concentration caused by a notch. Then the effect of nickel to weldments is investigated at various temperatures was studied by mechanical and metallurgical tests. It was noted that a large gain in impact toughness could be achieved by adding nickel content. The highest yield strength (462J) in combination with good impact toughness (over 220J at – 60 °C) was achieved with an alloying content of 16 wt. %nickel. Based on metallurgical behavior it was concluded that the weld metals solidify as austenite with increase in nickel. The microstructure was characterized using optical and high resolution SEM (scanning electron microscopy). At inter-dendritic regions mainly martensite was found. In dendrite core regions of the low carbon weld metals a mixture of upper bainite, lower bainite and a novel constituent coalesced bainite formed. Coalesced bainite was characterized by large bainitic ferrite grains with cementite precipitates and is believed to form when the bainite and martensite start temperatures are close to each other. Mechanical properties could be rationalized in terms of micro structural constituents as a function of nickel content.

Keywords: MMAW, Toughness, DBT, Notch, SEM, Coalesced bainite

Procedia PDF Downloads 526
259 Application of Neutron Stimulated Gamma Spectroscopy for Soil Elemental Analysis and Mapping

Authors: Aleksandr Kavetskiy, Galina Yakubova, Nikolay Sargsyan, Stephen A. Prior, H. Allen Torbert

Abstract:

Determining soil elemental content and distribution (mapping) within a field are key features of modern agricultural practice. While traditional chemical analysis is a time consuming and labor-intensive multi-step process (e.g., sample collections, transport to laboratory, physical preparations, and chemical analysis), neutron-gamma soil analysis can be performed in-situ. This analysis is based on the registration of gamma rays issued from nuclei upon interaction with neutrons. Soil elements such as Si, C, Fe, O, Al, K, and H (moisture) can be assessed with this method. Data received from analysis can be directly used for creating soil elemental distribution maps (based on ArcGIS software) suitable for agricultural purposes. The neutron-gamma analysis system developed for field application consisted of an MP320 Neutron Generator (Thermo Fisher Scientific, Inc.), 3 sodium iodide gamma detectors (SCIONIX, Inc.) with a total volume of 7 liters, 'split electronics' (XIA, LLC), a power system, and an operational computer. Paired with GPS, this system can be used in the scanning mode to acquire gamma spectra while traversing a field. Using acquired spectra, soil elemental content can be calculated. These data can be combined with geographical coordinates in a geographical information system (i.e., ArcGIS) to produce elemental distribution maps suitable for agricultural purposes. Special software has been developed that will acquire gamma spectra, process and sort data, calculate soil elemental content, and combine these data with measured geographic coordinates to create soil elemental distribution maps. For example, 5.5 hours was needed to acquire necessary data for creating a carbon distribution map of an 8.5 ha field. This paper will briefly describe the physics behind the neutron gamma analysis method, physical construction the measurement system, and main characteristics and modes of work when conducting field surveys. Soil elemental distribution maps resulting from field surveys will be presented. and discussed. Comparison of these maps with maps created on the bases of chemical analysis and soil moisture measurements determined by soil electrical conductivity was similar. The maps created by neutron-gamma analysis were reproducible, as well. Based on these facts, it can be asserted that neutron stimulated soil gamma spectroscopy paired with GPS system is fully applicable for soil elemental agricultural field mapping.

Keywords: ArcGIS mapping, neutron gamma analysis, soil elemental content, soil gamma spectroscopy

Procedia PDF Downloads 134
258 Hydrogen Induced Fatigue Crack Growth in Pipeline Steel API 5L X65: A Combined Experimental and Modelling Approach

Authors: H. M. Ferreira, H. Cockings, D. F. Gordon

Abstract:

Climate change is driving a transition in the energy sector, with low-carbon energy sources such as hydrogen (H2) emerging as an alternative to fossil fuels. However, the successful implementation of a hydrogen economy requires an expansion of hydrogen production, transportation and storage capacity. The costs associated with this transition are high but can be partly mitigated by adapting the current oil and natural gas networks, such as pipeline, an important component of the hydrogen infrastructure, to transport pure or blended hydrogen. Steel pipelines are designed to withstand fatigue, one of the most common causes of pipeline failure. However, it is well established that some materials, such as steel, can fail prematurely in service when exposed to hydrogen-rich environments. Therefore, it is imperative to evaluate how defects (e.g. inclusions, dents, and pre-existing cracks) will interact with hydrogen under cyclic loading and, ultimately, to what extent hydrogen induced failure will limit the service conditions of steel pipelines. This presentation will explore how the exposure of API 5L X65 to a hydrogen-rich environment and cyclic loads will influence its susceptibility to hydrogen induced failure. That evaluation will be performed by a combination of several techniques such as hydrogen permeation testing (ISO 17081:2014), fatigue crack growth (FCG) testing (ISO 12108:2018 and AFGROW modelling), combined with microstructural and fractographic analysis. The development of a FCG test setup coupled with an electrochemical cell will be discussed, along with the advantages and challenges of measuring crack growth rates in electrolytic hydrogen environments. A detailed assessment of several electrolytic charging conditions will also be presented, using hydrogen permeation testing as a method to correlate the different charging settings to equivalent hydrogen concentrations and effective diffusivity coefficients, not only on the base material but also on the heat affected zone and weld of the pipelines. The experimental work is being complemented with AFGROW, a useful FCG modelling software that has helped inform testing parameters and which will also be developed to ultimately help industry experts perform structural integrity analysis and remnant life characterisation of pipeline steels under representative conditions. The results from this research will allow to conclude if there is an acceleration of the crack growth rate of API 5L X65 under the influence of a hydrogen-rich environment, an important aspect that needs to be rectified instandards and codes of practice on pipeline integrity evaluation and maintenance.

Keywords: AFGROW, electrolytic hydrogen charging, fatigue crack growth, hydrogen, pipeline, steel

Procedia PDF Downloads 106
257 The Influence of Salt Body of J. Ech Cheid on the Maturity History of the Cenomanian: Turonian Source Rock

Authors: Mohamed Malek Khenissi, Mohamed Montassar Ben Slama, Anis Belhaj Mohamed, Moncef Saidi

Abstract:

Northern Tunisia is well known by its different and complex structural and geological zones that have been the result of a geodynamic history that extends from the early Mesozoic era to the actual period. One of these zones is the salt province, where the Halokinesis process is manifested by a number of NE/SW salt structures such as Jebel Ech-Cheid which represents masses of materials characterized by a high plasticity and low density. The salt masses extrusions that have been developed due to an extension that started from the late Triassic to late Cretaceous. The evolution of salt bodies within sedimentary basins have not only contributed to modify the architecture of the basin, but it also has certain geochemical effects which touch mainly source rocks that surround it. It has been demonstrated that the presence of salt structures within sedimentary basins can influence its temperature distribution and thermal history. Moreover, it has been creating heat flux anomalies that may affect the maturity of organic matter and the timing of hydrocarbon generation. Field samples of the Bahloul source rock (Cenomanan-Tunonian) were collected from different sights from all around Ech Cheid salt structure and evaluated using Rock-eval pyrolysis and GC/MS techniques in order to assess the degree of maturity evolution and the heat flux anomalies in the different zones analyze. The Total organic Carbon (TOC) values range between 1 to 9% and the (Tmax) ranges between 424 and 445°C, also the distribution of the source rock biomarkers both saturated and aromatic changes in a regular fashions with increasing maturity and this are shown in the chromatography results such as Ts/(Ts+Tm) ratios, 22S/(22S+22R) values for C31 homohopanes, ββ/(ββ+αα)20R and 20S/(20S+20R) ratios for C29 steranes which gives a consistent maturity indications and assessment of the field samples. These analyses are carried to interpret the maturity evolution and the heat flux around Ech Cheid salt structure through the geological history. These analyses also aim to demonstrate that the salt structure can have a direct effect on the geothermal gradient of the basin and on the maturity of the Bahloul Formation source rock. The organic matter has reached different stages of thermal maturity, but delineate a general increasing maturity trend. Our study confirms that the J. Ech Cheid salt body have on the first hand: a huge influence on the local distribution of anoxic depocentre at least within Cenomanian-Turonian time. In the second hand, the thermal anomaly near the salt mass has affected the maturity of Bahloul Formation.

Keywords: Bahloul formation, depocentre, GC/MS, rock-eval

Procedia PDF Downloads 241
256 Stromal Vascular Fraction Regenerative Potential in a Muscle Ischemia/Reperfusion Injury Mouse Model

Authors: Anita Conti, Riccardo Ossanna, Lindsey A. Quintero, Giamaica Conti, Andrea Sbarbati

Abstract:

Ischemia/reperfusion (IR) injury induces muscle fiber atrophy and skeletal muscle fiber death with subsequently functionality loss. The heterogeneous pool of cells, especially mesenchymal stem cells, contained in the stromal vascular fraction (SVF) of adipose tissue could promote muscle fiber regeneration. To prevent SVF dispersion, it has been proposed the use of injectable biopolymers that work as cells carrier. A significant element of the extracellular matrix is hyaluronic acid (HA), which has been widely used in regenerative medicine as a cell scaffold given its biocompatibility, degradability, and the possibility of chemical functionalization. Connective tissue micro-fragments enriched with SVF obtained from mechanical disaggregation of adipose tissue were evaluated for IR muscle injury regeneration using low molecular weight HA as a scaffold. IR induction. Hindlimb ischemia was induced in 9 athymic nude mice through the clamping of the right quadriceps using a plastic band. Reperfusion was induced by cutting the plastic band after 3 hours of ischemic period. Contralateral (left) muscular tissue was used as healthy control. Treatment. Twenty-four hours after the IR induction, animals (n=3) were intramuscularly injected with 100 µl of SVF mixed with HA (SVF-HA). Animals treated with 100 µl of HA (n=3) and 100 µl saline solution (n=3) were used as control. Treatment monitoring. All animals were in vivo monitored by magnetic resonance imaging (MRI) at 5, 7, 14 and 18 days post-injury (dpi). High-resolution morphological T2 weighed, quantitative T2 map and Dynamic Contrast-Enhanced (DCE) images were acquired in order to assess the regenerative potential of SVF-HA treatment. Ex vivo evaluation. After 18 days from IR induction, animals were sacrificed, and the muscles were harvested for histological examination. At 5 dpi T2 high-resolution MR images clearly reveal the presence of an extensive edematous area due to IR damage for all groups identifiable as an increase of signal intensity (SI) of muscular and surrounding tissue. At 7 dpi, animals of the SVF-HA group showed a reduction of SI, and the T2relaxation time of muscle tissue of the HA-SVF group was 29±0.5ms, comparable with the T2relaxation time of contralateral muscular tissue (30±0.7ms). These suggest a reduction of edematous overflow and swelling. The T2relaxation time at 7dpi of HA and saline groups were 84±2ms and 90±5ms, respectively, which remained elevated during the rest of the study. The evaluation of vascular regeneration showed similar results. Indeed, DCE-MRI analysis revealed a complete recovery of muscular tissue perfusion after 14 dpi for the SVF-HA group, while for the saline and HA group, controls remained in a damaged state. Finally, the histological examination of SVF-HA treated animals exhibited well-defined and organized fibers morphology with a lateralized nucleus, similar to contralateral healthy muscular tissue. On the contrary, HA and saline-treated animals presented inflammatory infiltrates, with HA slightly improving the diameter of the fibers and less degenerated tissue. Our findings show that connective tissue micro-fragments enriched with SVF induce higher muscle homeostasis and perfusion restoration in contrast to control groups.

Keywords: ischemia/reperfusion injury, regenerative medicine, resonance imaging, stromal vascular fraction

Procedia PDF Downloads 127
255 Innovative Grafting of Polyvinylpyrrolidone onto Polybenzimidazole Proton Exchange Membranes for Enhanced High-Temperature Fuel Cell Performance

Authors: Zeyu Zhou, Ziyu Zhao, Xiaochen Yang, Ling AI, Heng Zhai, Stuart Holmes

Abstract:

As a promising sustainable alternative to traditional fossil fuels, fuel cell technology is highly favoured due to its enhanced working efficiency and reduced emissions. In the context of high-temperature fuel cells (operating above 100 °C), the most commonly used proton exchange membrane (PEM) is the Polybenzimidazole (PBI) doped phosphoric acid (PA) membrane. Grafting is a promising strategy to advance PA-doped PBI PEM technology. The existing grafting modification on PBI PEMs mainly focuses on grafting phosphate-containing or alkaline groups onto the PBI molecular chains. However, quaternary ammonium-based grafting approaches face a common challenge. To initiate the N-alkylation reaction, deacidifying agents such as NaH, NaOH, KOH, K2CO3, etc., can lead to ionic crosslinking between the quaternary ammonium group and PBI. Polyvinylpyrrolidone (PVP) is another widely used polymer, the N-heterocycle groups within PVP endow it with a significant ability to absorb PA. Recently, PVP has attracted substantial attention in the field of fuel cells due to its reduced environmental impact and impressive fuel cell performance. However, due to the the poor compatibility of PVP in PBI, few research apply PVP in PA-doped PBI PEMs. This work introduces an innovative strategy to graft PVP onto PBI to form a network-like polymer. Due to the absence of quaternary ammonium groups, PVP does not pose issues related to crosslinking with PBI. Moreover, the nitrogen-containing functional groups on PVP provide PBI with a robust phosphoric acid retention ability. The nuclear magnetic resonance (NMR) hydrogen spectrum analysis results indicate the successful completion of the grafting reaction where N-alkylation reactions happen on both sides of the grafting agent 1,4-bis(chloromethyl)benzene. On one side, the reaction takes place with the hydrogen atoms on the imidazole groups of PBI, while on the other side, it reacts with the terminal amino group of PVP. The XPS results provide additional evidence from the perspective of the element. On synthesized PBI-g-PVP surfaces, there is an absence of chlorine (chlorine in grafting agent 1,4-bis(chloromethyl)benzene is substituted) element but a presence of sulfur element (sulfur element in terminal amino PVP appears in PBI), which demonstrates the occurrence of the grafting reaction and PVP is successfully grafted onto PBI. Prepare these modified membranes into MEA. It was found that during the fuel cell operation, all the grafted membranes showed substantial improvement in maximum current density and peak power density compared to unmodified one. For PBI-g-PVP 30, with a grafting degree of 22.4%, the peak power density reaches 1312 mW cm⁻², marking a 59.6% enhancement compared to the pristine PBI membrane. The improvement is caused by the improved PA binding ability of the membrane after grafting. The AST test result shows that the grafting membranes have better long-term durability and performance than unmodified membranes attributed to the presence of added PA binding sites, which can effectively prevent the PA leaching caused by proton migration. In conclusion, the test results indicate that grafting PVP onto PBI is a promising strategy which can effectively improve the fuel cell performance.

Keywords: fuel cell, grafting modification, PA doping ability, PVP

Procedia PDF Downloads 80
254 Characterization of Aerosol Particles in Ilorin, Nigeria: Ground-Based Measurement Approach

Authors: Razaq A. Olaitan, Ayansina Ayanlade

Abstract:

Understanding aerosol properties is the main goal of global research in order to lower the uncertainty associated with climate change in the trends and magnitude of aerosol particles. In order to identify aerosol particle types, optical properties, and the relationship between aerosol properties and particle concentration between 2019 and 2021, a study conducted in Ilorin, Nigeria, examined the aerosol robotic network's ground-based sun/sky scanning radiometer. The AERONET algorithm version 2 was utilized to retrieve monthly data on aerosol optical depth and angstrom exponent. The version 3 algorithm, which is an almucantar level 2 inversion, was employed to retrieve daily data on single scattering albedo and aerosol size distribution. Excel 2016 was used to analyze the data's monthly, seasonal, and annual mean averages. The distribution of different types of aerosols was analyzed using scatterplots, and the optical properties of the aerosol were investigated using pertinent mathematical theorems. To comprehend the relationships between particle concentration and properties, correlation statistics were employed. Based on the premise that aerosol characteristics must remain constant in both magnitude and trend across time and space, the study's findings indicate that the types of aerosols identified between 2019 and 2021 are as follows: 29.22% urban industrial (UI) aerosol type, 37.08% desert (D) aerosol type, 10.67% biomass burning (BB), and 23.03% urban mix (Um) aerosol type. Convective wind systems, which frequently carry particles as they blow over long distances in the atmosphere, have been responsible for the peak-of-the-columnar aerosol loadings, which were observed during August of the study period. The study has shown that while coarse mode particles dominate, fine particles are increasing in seasonal and annual trends. Burning biomass and human activities in the city are linked to these trends. The study found that the majority of particles are highly absorbing black carbon, with the fine mode having a volume median radius of 0.08 to 0.12 meters. The investigation also revealed that there is a positive coefficient of correlation (r = 0.57) between changes in aerosol particle concentration and changes in aerosol properties. Human activity is rapidly increasing in Ilorin, causing changes in aerosol properties, indicating potential health risks from climate change and human influence on geological and environmental systems.

Keywords: aerosol loading, aerosol types, health risks, optical properties

Procedia PDF Downloads 64
253 Li2S Nanoparticles Impact on the First Charge of Li-ion/Sulfur Batteries: An Operando XAS/XES Coupled With XRD Analysis

Authors: Alice Robba, Renaud Bouchet, Celine Barchasz, Jean-Francois Colin, Erik Elkaim, Kristina Kvashnina, Gavin Vaughan, Matjaz Kavcic, Fannie Alloin

Abstract:

With their high theoretical energy density (~2600 Wh.kg-1), lithium/sulfur (Li/S) batteries are highly promising, but these systems are still poorly understood due to the complex mechanisms/equilibria involved. Replacing S8 by Li2S as the active material allows the use of safer negative electrodes, like silicon, instead of lithium metal. S8 and Li2S have different conductivity and solubility properties, resulting in a profoundly changed activation process during the first cycle. Particularly, during the first charge a high polarization and a lack of reproducibility between tests are observed. Differences observed between raw Li2S material (micron-sized) and that electrochemically produced in a battery (nano-sized) may indicate that the electrochemical process depends on the particle size. Then the major focus of the presented work is to deepen the understanding of the Li2S material charge mechanism, and more precisely to characterize the effect of the initial Li2S particle size both on the mechanism and the electrode preparation process. To do so, Li2S nanoparticles were synthetized according to two ways: a liquid path synthesis and a dissolution in ethanol, allowing Li2S nanoparticles/carbon composites to be made. Preliminary chemical and electrochemical tests show that starting with Li2S nanoparticles could effectively suppress the high initial polarization but also influence the electrode slurry preparation. Indeed, it has been shown that classical formulation process - a slurry composed of Polyvinylidone Fluoride polymer dissolved in N-methyle-2-pyrrolidone - cannot be used with Li2S nanoparticles. This reveals a complete different Li2S material behavior regarding polymers and organic solvents when going at the nanometric scale. Then the coupling between two operando characterizations such as X-Ray Diffraction (XRD) and X-Ray Absorption and Emission Spectroscopy (XAS/XES) have been carried out in order to interpret the poorly understood first charge. This study discloses that initial particle size of the active material has a great impact on the working mechanism and particularly on the different equilibria involved during the first charge of the Li2S based Li-ion batteries. These results explain the electrochemical differences and particularly the polarization differences observed during the first charge between micrometric and nanometric Li2S-based electrodes. Finally, this work could lead to a better active material design and so to more efficient Li2S-based batteries.

Keywords: Li-ion/Sulfur batteries, Li2S nanoparticles effect, Operando characterizations, working mechanism

Procedia PDF Downloads 266
252 [Keynote Talk]: Monitoring of Ultrafine Particle Number and Size Distribution at One Urban Background Site in Leicester

Authors: Sarkawt M. Hama, Paul S. Monks, Rebecca L. Cordell

Abstract:

Within the Joaquin project, ultrafine particles (UFP) are continuously measured at one urban background site in Leicester. The main aims are to examine the temporal and seasonal variations in UFP number concentration and size distribution in an urban environment, and to try to assess the added value of continuous UFP measurements. In addition, relations of UFP with more commonly monitored pollutants such as black carbon (BC), nitrogen oxides (NOX), particulate matter (PM2.5), and the lung deposited surface area(LDSA) were evaluated. The effects of meteorological conditions, particularly wind speed and direction, and also temperature on the observed distribution of ultrafine particles will be detailed. The study presents the results from an experimental investigation into the particle number concentration size distribution of UFP, BC, and NOX with measurements taken at the Automatic Urban and Rural Network (AURN) monitoring site in Leicester. The monitoring was performed as part of the EU project JOAQUIN (Joint Air Quality Initiative) supported by the INTERREG IVB NWE program. The total number concentrations (TNC) were measured by a water-based condensation particle counter (W-CPC) (TSI model 3783), the particle number concentrations (PNC) and size distributions were measured by an ultrafine particle monitor (UFP TSI model 3031), the BC by MAAP (Thermo-5012), the NOX by NO-NO2-NOx monitor (Thermos Scientific 42i), and a Nanoparticle Surface Area Monitor (NSAM, TSI 3550) was used to measure the LDSA (reported as μm2 cm−3) corresponding to the alveolar region of the lung between November 2013 and November 2015. The average concentrations of particle number concentrations were observed in summer with lower absolute values of PNC than in winter might be related mainly to particles directly emitted by traffic and to the more favorable conditions of atmospheric dispersion. Results showed a traffic-related diurnal variation of UFP, BC, NOX and LDSA with clear morning and evening rush hour peaks on weekdays, only an evening peak at the weekends. Correlation coefficients were calculated between UFP and other pollutants (BC and NOX). The highest correlation between them was found in winter months. Overall, the results support the notion that local traffic emissions were a major contributor of the atmospheric particles pollution and a clear seasonal pattern was found, with higher values during the cold season.

Keywords: size distribution, traffic emissions, UFP, urban area

Procedia PDF Downloads 330
251 Antimicrobial Properties of SEBS Compounds with Copper Microparticles

Authors: Vanda Ferreira Ribeiro, Daiane Tomacheski, Douglas Naue Simões, Michele Pitto, Ruth Marlene Campomanes Santana

Abstract:

Indoor environments, such as car cabins and public transportation vehicles are places where users are subject to air quality. Microorganisms (bacteria, fungi, yeasts) enter these environments through windows, ventilation systems and may use the organic particles present as a growth substrate. In addition, atmospheric pollutants can act as potential carbon and nitrogen sources for some microorganisms. Compounds base SEBS copolymers, poly(styrene-b-(ethylene-co-butylene)-b-styrene, are a class of thermoplastic elastomers (TPEs), fully recyclable and largely used in automotive parts. Metals, such as cooper and silver, have biocidal activities and the production of the SEBS compounds by melting blending with these agents can be a good option for producing compounds for use in plastic parts of ventilation systems and automotive air-conditioning, in order to minimize the problems caused by growth of pathogenic microorganisms. In this sense, the aim of this work was to evaluate the effect of copper microparticles as antimicrobial agent in compositions based on SEBS/PP/oil/calcite. Copper microparticles were used in weight proportion of 0%, 1%, 2% and 4%. The compounds were prepared using a co-rotating double screw extruder (L/D ratio of 40/1 and 16 mm screw diameter). The processing parameters were 300 rpm of screw rotation rate, with a temperature profile between 150 to 190°C. SEBS based TPE compounds were injection molded. The compounds emission were characterized by gravimetric fogging test. Compounds were characterized by physical (density and staining by contact), mechanical (hardness and tension properties) and rheological properties (melt volume rate – MVR). Antibacterial properties were evaluated against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) strains. To avaluate the abilities toward the fungi have been chosen Aspergillus niger (A. niger), Candida albicans (C. albicans), Cladosporium cladosporioides (C. cladosporioides) and Penicillium chrysogenum (P. chrysogenum). The results of biological tests showed a reduction on bacteria in up to 88% in E.coli and up to 93% in S. aureus. The tests with fungi showed no conclusive results because the sample without copper also demonstrated inhibition of the development of these microorganisms. The copper addition did not cause significant variations in mechanical properties, in the MVR and the emission behavior of the compounds. The density increases with the increment of copper in compounds.

Keywords: air conditioner, antimicrobial, cooper, SEBS

Procedia PDF Downloads 283
250 Forecasting Market Share of Electric Vehicles in Taiwan Using Conjoint Models and Monte Carlo Simulation

Authors: Li-hsing Shih, Wei-Jen Hsu

Abstract:

Recently, the sale of electrical vehicles (EVs) has increased dramatically due to maturing technology development and decreasing cost. Governments of many countries have made regulations and policies in favor of EVs due to their long-term commitment to net zero carbon emissions. However, due to uncertain factors such as the future price of EVs, forecasting the future market share of EVs is a challenging subject for both the auto industry and local government. This study tries to forecast the market share of EVs using conjoint models and Monte Carlo simulation. The research is conducted in three phases. (1) A conjoint model is established to represent the customer preference structure on purchasing vehicles while five product attributes of both EV and internal combustion engine vehicles (ICEV) are selected. A questionnaire survey is conducted to collect responses from Taiwanese consumers and estimate the part-worth utility functions of all respondents. The resulting part-worth utility functions can be used to estimate the market share, assuming each respondent will purchase the product with the highest total utility. For example, attribute values of an ICEV and a competing EV are given respectively, two total utilities of the two vehicles of a respondent are calculated and then knowing his/her choice. Once the choices of all respondents are known, an estimate of market share can be obtained. (2) Among the attributes, future price is the key attribute that dominates consumers’ choice. This study adopts the assumption of a learning curve to predict the future price of EVs. Based on the learning curve method and past price data of EVs, a regression model is established and the probability distribution function of the price of EVs in 2030 is obtained. (3) Since the future price is a random variable from the results of phase 2, a Monte Carlo simulation is then conducted to simulate the choices of all respondents by using their part-worth utility functions. For instance, using one thousand generated future prices of an EV together with other forecasted attribute values of the EV and an ICEV, one thousand market shares can be obtained with a Monte Carlo simulation. The resulting probability distribution of the market share of EVs provides more information than a fixed number forecast, reflecting the uncertain nature of the future development of EVs. The research results can help the auto industry and local government make more appropriate decisions and future action plans.

Keywords: conjoint model, electrical vehicle, learning curve, Monte Carlo simulation

Procedia PDF Downloads 70
249 Optimization of Artisanal Fishing Waste Fermentation for Volatile Fatty Acids Production

Authors: Luz Stella Cadavid-Rodriguez, Viviana E. Castro-Lopez

Abstract:

Fish waste (FW) has a high content of potentially biodegradable components, so it is amenable to be digested anaerobically. In this line, anaerobic digestion (AD) of FW has been studied for biogas production. Nevertheless, intermediate products such as volatile fatty acids (VFA), generated during the acidogenic stage, have been scarce investigated, even though they have a high potential as a renewable source of carbon. In the literature, there are few studies about the Inoculum-Substrate (I/S) ratio on acidogenesis. On the other hand, it is well known that pH is a critical factor in the production of VFA. The optimum pH for the production of VFA seems to change depending on the substrate and can vary in a range between 5.25 and 11. Nonetheless, the literature about VFA production from protein-rich waste, such as FW, is scarce. In this context, it is necessary to deepen on the determination of the optimal operating conditions of acidogenic fermentation for VFA production from protein-rich waste. Therefore, the aim of this research was to optimize the volatile fatty acid production from artisanal fishing waste, studying the effect of pH and the I/S ratio on the acidogenic process. For this research, the inoculum used was a methanogenic sludge (MS) obtained from a UASB reactor treating wastewater of a slaughterhouse plant, and the FW was collected in the port of Tumaco (Colombia) from the local artisanal fishers. The acidogenic fermentation experiments were conducted in batch mode, in 500 mL glass bottles as anaerobic reactors, equipped with rubber stoppers provided with a valve to release biogas. The effective volume used was 300 mL. The experiments were carried out for 15 days at a mesophilic temperature of 37± 2 °C and constant agitation of 200 rpm. The effect of 3 pH levels: 5, 7, 9, coupled with five I/S ratios, corresponding to 0.20, 0.15, 0.10, 0.05, 0.00 was evaluated taking as a response variable the production of VFA. A complete randomized block design was selected for the experiments in a 5x3 factorial arrangement, with two repetitions per treatment. At the beginning and during the process, pH in the experimental reactors was adjusted to the corresponding values of 5, 7, and 9 using 1M NaOH or 1M H2SO4, as was appropriated. In addition, once the optimum I/S ratio was determined, the process was evaluated at this condition without pH control. The results indicated that pH is the main factor in the production of VFA, obtaining the highest concentration with neutral pH. By reducing the I/S ratio, as low as 0.05, it was possible to maximize VFA production. Thus, the optimum conditions found were natural pH (6.6-7.7) and I/S ratio of 0.05, with which it was possible to reach a maximum total VFA concentration of 70.3 g Ac/L, whose major components were acetic acid (35%) and butyric acid (32%). The findings showed that the acidogenic fermentation of FW is an efficient way of producing VFA and that the operating conditions can be simple and economical.

Keywords: acidogenesis, artisanal fishing waste, inoculum to substrate ratio, volatile fatty acids

Procedia PDF Downloads 126
248 Identifying Large-Scale Photovoltaic and Concentrated Solar Power Hot Spots: Multi-Criteria Decision-Making Framework

Authors: Ayat-Allah Bouramdane

Abstract:

Solar Photovoltaic (PV) and Concentrated Solar Power (CSP) do not burn fossil fuels and, therefore, could meet the world's needs for low-carbon power generation as they do not release greenhouse gases into the atmosphere as they generate electricity. The power output of the solar PV module and CSP collector is proportional to the temperature and the amount of solar radiation received by their surface. Hence, the determination of the most convenient locations of PV and CSP systems is crucial to maximizing their output power. This study aims to provide a hands-on and plausible approach to the multi-criteria evaluation of site suitability of PV and CSP plants using a combination of Geographic Referenced Information (GRI) and Analytic Hierarchy Process (AHP). Applying the GRI-based AHP approach is meant to specify the criteria and sub-criteria, to identify the unsuitable areas, the low-, moderate-, high- and very high suitable areas for each layer of GRI, to perform the pairwise comparison matrix at each level of the hierarchy structure based on experts' knowledge, and calculate the weights using AHP to create the final map of solar PV and CSP plants suitability in Morocco with a particular focus on the Dakhla city. The results recognize that solar irradiation is the main decision factor for the integration of these technologies on energy policy goals of Morocco but explicitly account for other factors that cannot only limit the potential of certain locations but can even exclude the Dakhla city classified as unsuitable area. We discuss the sensitivity of the PV and CSP site suitability to different aspects, such as the methodology, the climate conditions, and the technology used in each source, and provide the final recommendations to the Moroccan energy strategy by analyzing if actual Morocco's PV and CSP installations are located within areas deemed suitable and by discussing several cases to provide mutual benefits across the Food-Energy-Water nexus. The adapted methodology and conducted suitability map could be used by researchers or engineers to provide helpful information for decision-makers in terms of sites selection, design, and planning of future solar plants, especially in areas suffering from energy shortages, such as the Dakhla city, which is now one of Africa's most promising investment hubs and it is especially attractive to investors looking to root their operations in Africa and import to European markets.

Keywords: analytic hierarchy process, concentrated solar power, dakhla, geographic referenced information, Morocco, multi-criteria decision-making, photovoltaic, site suitability

Procedia PDF Downloads 180
247 Unravelling Green Entrepreneurial: Insights From a Hybrid Systematic Review

Authors: Shivani, Seema Sharma, Shveta Singh, Akriti Chandra

Abstract:

Business activities contribute to various environmental issues such as deforestation, waste generation, and pollution. Therefore, integration of environmental concerns within manufacturing operations is vital for the long-term survival of businesses. In this context, green entrepreneurial orientation (GEO) is recognized as a firm-level internal strategy to mitigate ecological damage through initiating green business practices. However, despite the surge in research on GEO in recent years, ambiguity remains on the genesis of GEO and the mechanism through which GEO impacts various organizational outcomes. This prompts an examination of the ongoing scholarly discourse about GEO and its domain knowledge structure within the entrepreneurship literature using bibliometric analysis and the Theories, Contexts, Characteristics, and Methodologies (TCCM) framework. The authors analyzed a dataset comprising 73 scientific documents sourced from the Scopus and Web of Science database from 2005 to 2024 to provide insights into the publication trends, prominent journals, authors, articles, countries' collaboration, and keyword analysis in GEO research. The findings indicate that the number of relevant papers and citations has increased consistently, with authors from China being the main contributors. The articles are mainly published in Business Strategy and the Environment and Sustainability. Dynamic capability view is the dominant framework applied in the GEO domain, with large manufacturing firms and SMEs constituting the majority of the sample. Further, various antecedents of GEO have been identified at an organizational level to which managers can focus their attention. The studies have used various contextual factors to explain when GEO translates into superior organizational outcomes. The Method analysis reveals that PLS-SEM is the commonly used approach for analyzing the primary data collected through surveys. Moreover, the content analysis indicates four emerging research frontiers identified as unidimensional vs. multidimensional perspectives of GEO, typologies of green innovation, environmental management in the hospitality industry, and tech-savvy sustainability in the agriculture sector. This study is one of the earliest to apply quantitative methods to synthesize the extant literature on GEO. This research holds relevance for management practice due to the escalating levels of carbon emissions, energy consumption, and waste discharges observed in recent years, resulting in increased apprehension about climate change.

Keywords: green entrepreneurship, sustainability, SLR, TCCM

Procedia PDF Downloads 13
246 Study of Oxidative Stability, Cold Flow Properties and Iodine Value of Macauba Biodiesel Blends

Authors: Acacia A. Salomão, Willian L. Gomes da Silva, Gustavo G. Shimamoto, Matthieu Tubino

Abstract:

Biodiesel physical and chemical properties depend on the raw material composition used in its synthesis. Saturated fatty acid esters confer high oxidative stability, while unsaturated fatty acid esters improve the cold flow properties. In this study, an alternative vegetal source - the macauba kernel oil - was used in the biodiesel synthesis instead of conventional sources. Macauba can be collected from native palm trees and is found in several regions in Brazil. Its oil is a promising source when compared to several other oils commonly obtained from food products, such as soybean, corn or canola oil, due to its specific characteristics. However, the usage of biodiesel made from macauba oil alone is not recommended due to the difficulty of producing macauba in large quantities. For this reason, this project proposes the usage of blends of the macauba oil with conventional oils. These blends were prepared by mixing the macauba biodiesel with biodiesels obtained from soybean, corn, and from residual frying oil, in the following proportions: 20:80, 50:50 e 80:20 (w/w). Three parameters were evaluated, using the standard methods, in order to check the quality of the produced biofuel and its blends: oxidative stability, cold filter plugging point (CFPP), and iodine value. The induction period (IP) expresses the oxidative stability of the biodiesel, the CFPP expresses the lowest temperature in which the biodiesel flows through a filter without plugging the system and the iodine value is a measure of the number of double bonds in a sample. The biodiesels obtained from soybean, residual frying oil and corn presented iodine values higher than 110 g/100 g, low oxidative stability and low CFPP. The IP values obtained from these biodiesels were lower than 8 h, which is below the recommended standard value. On the other hand, the CFPP value was found within the allowed limit (5 ºC is the maximum). Regarding the macauba biodiesel, a low iodine value was observed (31.6 g/100 g), which indicates the presence of high content of saturated fatty acid esters. The presence of saturated fatty acid esters should imply in a high oxidative stability (which was found accordingly, with IP = 64 h), and high CFPP, but curiously the latter was not observed (-3 ºC). This behavior can be explained by looking at the size of the carbon chains, as 65% of this biodiesel is composed by short chain saturated fatty acid esters (less than 14 carbons). The high oxidative stability and the low CFPP of macauba biodiesel are what make this biofuel a promising source. The soybean, corn and residual frying oil biodiesels also have low CFPP, but low oxidative stability. Therefore the blends proposed in this work, if compared to the common biodiesels, maintain the flow properties but present enhanced oxidative stability.

Keywords: biodiesel, blends, macauba kernel oil, stability oxidative

Procedia PDF Downloads 540
245 Molecular Dynamics Study of Ferrocene in Low and Room Temperatures

Authors: Feng Wang, Vladislav Vasilyev

Abstract:

Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

Procedia PDF Downloads 218