Search results for: crosslinking density
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3467

Search results for: crosslinking density

2687 Experimental Study of Vibration Isolators Made of Expanded Cork Agglomerate

Authors: S. Dias, A. Tadeu, J. Antonio, F. Pedro, C. Serra

Abstract:

The goal of the present work is to experimentally evaluate the feasibility of using vibration isolators made of expanded cork agglomerate. Even though this material, also known as insulation cork board (ICB), has mainly been studied for thermal and acoustic insulation purposes, it has strong potential for use in vibration isolation. However, the adequate design of expanded cork blocks vibration isolators will depend on several factors, such as excitation frequency, static load conditions and intrinsic dynamic behavior of the material. In this study, transmissibility tests for different static and dynamic loading conditions were performed in order to characterize the material. Since the material’s physical properties can influence the vibro-isolation performance of the blocks (in terms of density and thickness), this study covered four mass density ranges and four block thicknesses. A total of 72 expanded cork agglomerate specimens were tested. The test apparatus comprises a vibration exciter connected to an excitation mass that holds the test specimen. The test specimens under characterization were loaded successively with steel plates in order to obtain results for different masses. An accelerometer was placed at the top of these masses and at the base of the excitation mass. The test was performed for a defined frequency range, and the amplitude registered by the accelerometers was recorded in time domain. For each of the signals (signal 1- vibration of the excitation mass, signal 2- vibration of the loading mass) a fast Fourier transform (FFT) was applied in order to obtain the frequency domain response. For each of the frequency domain signals, the maximum amplitude reached was registered. The ratio between the amplitude (acceleration) of signal 2 and the amplitude of signal 1, allows the calculation of the transmissibility for each frequency. Repeating this procedure allowed us to plot a transmissibility curve for a certain frequency range. A number of transmissibility experiments were performed to assess the influence of changing the mass density and thickness of the expanded cork blocks and the experimental conditions (static load and frequency of excitation). The experimental transmissibility tests performed in this study showed that expanded cork agglomerate blocks are a good option for mitigating vibrations. It was concluded that specimens with lower mass density and larger thickness lead to better performance, with higher vibration isolation and a larger range of isolated frequencies. In conclusion, the study of the performance of expanded cork agglomerate blocks presented herein will allow for a more efficient application of expanded cork vibration isolators. This is particularly relevant since this material is a more sustainable alternative to other commonly used non-environmentally friendly products, such as rubber.

Keywords: expanded cork agglomerate, insulation cork board, transmissibility tests, sustainable materials, vibration isolators

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2686 Roadway Infrastructure and Bus Safety

Authors: Richard J. Hanowski, Rebecca L. Hammond

Abstract:

Very few studies have been conducted to investigate safety issues associated with motorcoach/bus operations. The current study investigates the impact that roadway infrastructure, including locality, roadway grade, traffic flow and traffic density, have on bus safety. A naturalistic driving study was conducted in the U.S.A that involved 43 motorcoaches. Two fleets participated in the study and over 600,000 miles of naturalistic driving data were collected. Sixty-five bus drivers participated in this study; 48 male and 17 female. The average age of the drivers was 49 years. A sophisticated data acquisition system (DAS) was installed on each of the 43 motorcoaches and a variety of kinematic and video data were continuously recorded. The data were analyzed by identifying safety critical events (SCEs), which included crashes, near-crashes, crash-relevant conflicts, and unintentional lane deviations. Additionally, baseline (normative driving) segments were also identified and analyzed for comparison to the SCEs. This presentation highlights the need for bus safety research and the methods used in this data collection effort. With respect to elements of roadway infrastructure, this study highlights the methods used to assess locality, roadway grade, traffic flow, and traffic density. Locality was determined by manual review of the recorded video for each event and baseline and was characterized in terms of open country, residential, business/industrial, church, playground, school, urban, airport, interstate, and other. Roadway grade was similarly determined through video review and characterized in terms of level, grade up, grade down, hillcrest, and dip. The video was also used to make a determination of the traffic flow and traffic density at the time of the event or baseline segment. For traffic flow, video was used to assess which of the following best characterized the event or baseline: not divided (2-way traffic), not divided (center 2-way left turn lane), divided (median or barrier), one-way traffic, or no lanes. In terms of traffic density, level-of-service categories were used: A1, A2, B, C, D, E, and F. Highlighted in this abstract are only a few of the many roadway elements that were coded in this study. Other elements included lighting levels, weather conditions, roadway surface conditions, relation to junction, and roadway alignment. Note that a key component of this study was to assess the impact that driver distraction and fatigue have on bus operations. In this regard, once the roadway elements had been coded, the primary research questions that were addressed were (i) “What environmental condition are associated with driver choice of engagement in tasks?”, and (ii) “what are the odds of being in a SCE while engaging in tasks while encountering these conditions?”. The study may be of interest to researchers and traffic engineers that are interested in the relationship between roadway infrastructure elements and safety events in motorcoach bus operations.

Keywords: bus safety, motorcoach, naturalistic driving, roadway infrastructure

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2685 Discriminating Between Energy Drinks and Sports Drinks Based on Their Chemical Properties Using Chemometric Methods

Authors: Robert Cazar, Nathaly Maza

Abstract:

Energy drinks and sports drinks are quite popular among young adults and teenagers worldwide. Some concerns regarding their health effects – particularly those of the energy drinks - have been raised based on scientific findings. Differentiating between these two types of drinks by means of their chemical properties seems to be an instructive task. Chemometrics provides the most appropriate strategy to do so. In this study, a discrimination analysis of the energy and sports drinks has been carried out applying chemometric methods. A set of eleven samples of available commercial brands of drinks – seven energy drinks and four sports drinks – were collected. Each sample was characterized by eight chemical variables (carbohydrates, energy, sugar, sodium, pH, degrees Brix, density, and citric acid). The data set was standardized and examined by exploratory chemometric techniques such as clustering and principal component analysis. As a preliminary step, a variable selection was carried out by inspecting the variable correlation matrix. It was detected that some variables are redundant, so they can be safely removed, leaving only five variables that are sufficient for this analysis. They are sugar, sodium, pH, density, and citric acid. Then, a hierarchical clustering `employing the average – linkage criterion and using the Euclidian distance metrics was performed. It perfectly separates the two types of drinks since the resultant dendogram, cut at the 25% similarity level, assorts the samples in two well defined groups, one of them containing the energy drinks and the other one the sports drinks. Further assurance of the complete discrimination is provided by the principal component analysis. The projection of the data set on the first two principal components – which retain the 71% of the data information – permits to visualize the distribution of the samples in the two groups identified in the clustering stage. Since the first principal component is the discriminating one, the inspection of its loadings consents to characterize such groups. The energy drinks group possesses medium to high values of density, citric acid, and sugar. The sports drinks group, on the other hand, exhibits low values of those variables. In conclusion, the application of chemometric methods on a data set that features some chemical properties of a number of energy and sports drinks provides an accurate, dependable way to discriminate between these two types of beverages.

Keywords: chemometrics, clustering, energy drinks, principal component analysis, sports drinks

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2684 Improving Carbon Fiber Structural Battery Performance with Polymer Interface

Authors: Kathleen Moyer, Nora Ait Boucherbil, Murtaza Zohair, Janna Eaves-Rathert, Cary Pint

Abstract:

This study demonstrates the significance of interface engineering in the field of structural energy by being the first case where the performance of the system with the structural battery is greater than the performance of the same system with a battery separate from the system. The benefits of improving the interface in the structural battery were tested by creating carbon fiber composite batteries (and independent graphite electrodes and lithium iron phosphate electrodes) with and without an improved interface. Mechanical data on the structural batteries were collected using tensile tests and electrochemical data was collected using scanning electron microscopy equipment. The full-cell lithium-ion structural batteries had capacity retention of over 80% exceeding 100 cycles with an average energy density of 52 W h kg−1 and a maximum energy density of 58 W h kg−1. Most scientific developments in the field of structural energy have been done with supercapacitors. Most scientific developments with structural batteries have been done where batteries are simply incorporated into the structural element. That method has limited advantages and can create mechanical disadvantages. This study aims to show that a large improvement in structure energy research can be made by improving the interface between the structural device and the battery.

Keywords: composite materials, electrochemical performance, mechanical properties, polymer interface, structural batteries

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2683 Combined Effect of Gluten-Free Superfoods and by-Products from Ecuador to Evaluate the Functional and Sensory Properties of Breadmaking

Authors: Andrea Vasquez, Pedro Maldonado-Alvarado

Abstract:

In general, 'gluten-free' foods like breadmaking products provide functional or nutraceutical benefits for the consumer's health and increased their demand on the market. In Ecuador, there is an overproduction of superfoods, and the food by-products are undervalued. For the first time, to the author's best knowledge, gluten-free bread mixtures from quinoa and banana flour, cassava starch, lupine flour (LF), or whey protein (WP) with hydroxypropylmethylcellulose (HPMC) and transglutaminase (TG) were evaluated on their functional and sensory properties. Free amino groups and thiols, rheology, and electrophoresis SDS PAGE were performed to analyze the crosslinking of TG at different concentrations with HC or PL proteins. Dough characterization, pasting properties were evaluated, respectively, by a MIXOLAB and a rheometer with a pasting cell. The texture, porosity, and loaf volume were characterized using a texturometer, ImageJ software, and breadmaking ability, respectively. Finally, a breadmaking aptitude and sensorial bread acceptability were performed. A significant decrease in the content of free amino groups (0.16 to 0.11 and 0.46 to 0.36 mM/mg of protein) and free thiol groups (0.37 to 0.21 and 1.79 to 1.32 mM/mg protein) was observed when 1.0% and 0.5% TG were added to LF and WP, respectively. In apparent viscosity analysis, the action of TG on HC proteins changes their viscosity, while the viscosity of LF is not modified by TG. Results of electrophoresis in PL showed bands of higher molecular weight of different fragments of proteins with 1% TG. Formulation with 59.8, 39.9, 160.8, 6.0, 1.0, and 1.5% of, respectively, QF, BF, CS, LF or WP, TG, and HPMC had the best properties in dough parameters, pasting parameters (lower pasting temperature and higher peak viscosity), best crumb structure, lower crumb hardness and higher loaf volume (2.24 and 2.28 mL/g). All the loaves of bread were acceptable in baking aptitude and general acceptability.

Keywords: breadmaking, gluten-free, superfoods, by-products, Ecuador

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2682 Microwave-Assisted Torrefaction of Teakwood Biomass Residues: The Effect of Power Level and Fluid Flows

Authors: Lukas Kano Mangalla, Raden Rinova Sisworo, Luther Pagiling

Abstract:

Torrefaction is an emerging thermo-chemical treatment process that aims to improve the quality of biomass fuels. This study focused on upgrading the waste teakwood through microwave torrefaction processes and investigating the key operating parameters to improve energy density for the quality of biochar production. The experiments were carried out in a 250 mL reactor placed in a microwave cavity on two different media, inert and non-inert. The microwave was operated at a frequency of 2.45GHz with power level variations of 540W, 720W, and 900W, respectively. During torrefaction processes, the nitrogen gas flows into the reactor at a rate of 0.125 mL/min, and the air flows naturally. The temperature inside the reactor was observed every 0.5 minutes for 20 minutes using a K-Type thermocouple. Changes in the mass and the properties of the torrefied products were analyzed to predict the correlation between calorific value, mass yield, and level power of the microwave. The results showed that with the increase in the operating power of microwave torrefaction, the calorific value and energy density of the product increased significantly, while mass and energy yield tended to decrease. Air can be a great potential media for substituting the expensive nitrogen to perform the microwave torrefaction for teakwood biomass.

Keywords: torrefaction, microwave heating, energy enhancement, mass and energy yield

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2681 Effect of Halloysite on Heavy Metals Fate during Solid Waste Pyrolysis: A Combinatorial Experimental/Computational Study

Authors: Tengfei He, Mengjie Zhang, Baosheng Jin

Abstract:

In this study, the low-cost halloysite (Hal) was utilized for the first time to enhance the solid-phase enrichment and stability of heavy metals (HMs) during solid waste pyrolysis through experimental and theoretical methods, and compared with kaolinite (Kao). Experimental results demonstrated that Hal was superior to Kao in improving the solid-phase enrichment of HMs. Adding Hal reduced the proportion of HMs in the unstable fraction (F1+F2), consequently lowering the environmental risk of biochar and the extractable state of HMs. Through Grand canonical Monte Carlo and Density Functional Theory (DFT) simulations, the adsorption amounts and adsorption mechanisms of Cd/Pb compound on Hal/Kao surfaces were analyzed. The adsorption amounts of HMs by Hal were significantly higher than Kao and decreased with increasing temperature, and the difference in adsorption performance caused by structural bending was negligible. The DFT results indicated that Cd/Pb monomers were stabilized by establishing covalent bonds with OH or reactive O atoms on the Al-(0 0 1) surface, whereas the covalent bonds with ionic bonding properties formed between Cl atoms and unsaturated Al atoms played a crucial role in stabilizing HM chlorides. This study highlights the potential of Hal in stabilizing HMs during pyrolysis without requiring any modifications.

Keywords: heavy metals, halloysite, density functional theory, grand canonical Monte Carlo

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2680 Hydrogen Embrittlement Properties of the Hot Stamped Carbon Steels

Authors: Mitsuhiro Okayasu, Lele Yang, Koji Shimotsu

Abstract:

The effects of microstructural characteristics on the mechanical and hydrogen embrittlement properties of 1,800MPa grade hot stamping carbon steel were investigated experimentally. The tensile strength increased with increasing the hot stamping temperature until around 921°C, but that decreased with increasing the temperature in more than 921°C due to the increment of the size of lath martensite and prior austenite. With the hot stamping process, internal strain was slightly created in the sample, which led to the slight increment of the hardness value although no clear change of the microstructural formation was detected. Severity of hydrogen embrittlement was investigated using the hot stamped carbon steels after the immersion in a hydrogen gas, and that was directly attributed to the infiltration of the hydrogen into their grain boundaries. The high strength carbon steel with tiny lath martensite microstructure could make severe hydrogen brittleness as the hydrogen was strongly penetrated in the grain boundaries in the hydrogen gas for a month. Because of weak embrittlement for the as-received carbon (ferrite and pearlite), hydrogen embrittlement is caused by the high internal strain and high dislocation density. The hydrogen embrittlement for carbon steel is attributed to amount of the hydrogen immersed in-between grain boundaries, which is caused by the dislocation density and internal strain.

Keywords: hydrogen embrittlement, hot stamping process, carbon steel, mechanical property

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2679 A Numerical Study on Electrophoresis of a Soft Particle with Charged Core Coated with Polyelectrolyte Layer

Authors: Partha Sarathi Majee, S. Bhattacharyya

Abstract:

Migration of a core-shell soft particle under the influence of an external electric field in an electrolyte solution is studied numerically. The soft particle is coated with a positively charged polyelectrolyte layer (PEL) and the rigid core is having a uniform surface charge density. The Darcy-Brinkman extended Navier-Stokes equations are solved for the motion of the ionized fluid, the non-linear Nernst-Planck equations for the ion transport and the Poisson equation for the electric potential. A pressure correction based iterative algorithm is adopted for numerical computations. The effects of convection on double layer polarization (DLP) and diffusion dominated counter ions penetration are investigated for a wide range of Debye layer thickness, PEL fixed surface charge density, and permeability of the PEL. Our results show that when the Debye layer is in order of the particle size, the DLP effect is significant and produces a reduction in electrophoretic mobility. However, the double layer polarization effect is negligible for a thin Debye layer or low permeable cases. The point of zero mobility and the existence of mobility reversal depending on the electrolyte concentration are also presented.

Keywords: debye length, double layer polarization, electrophoresis, mobility reversal, soft particle

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2678 Electrophoretic Deposition of Ultrasonically Synthesized Nanostructured Conducting Poly(o-phenylenediamine)-Co-Poly(1-naphthylamine) Film for Detection of Glucose

Authors: Vaibhav Budhiraja, Chandra Mouli Pandey

Abstract:

The ultrasonic synthesis of nanostructured conducting copolymer is an effective technique to synthesize polymer with desired chemical properties. This tailored nanostructure, shows tremendous improvement in sensitivity and stability to detect a variety of analytes. The present work reports ultrasonically synthesized nanostructured conducting poly(o-phenylenediamine)-co-poly(1-naphthylamine) (POPD-co-PNA). The synthesized material has been characterized using Fourier transform infrared spectroscopy (FTIR), ultraviolet-visible spectroscopy, transmission electron microscopy, X-ray diffraction and cyclic voltammetry. FTIR spectroscopy confirmed random copolymerization, while UV-visible studies reveal the variation in polaronic states upon copolymerization. High crystallinity was achieved via ultrasonic synthesis which was confirmed by X-ray diffraction, and the controlled morphology of the nanostructures was confirmed by transmission electron microscopy analysis. Cyclic voltammetry shows that POPD-co-PNA has rather high electrochemical activity. This behavior was explained on the basis of variable orientations adopted by the conducting polymer chains. The synthesized material was electrophoretically deposited at onto indium tin oxide coated glass substrate which is used as cathode and parallel platinum plate as the counter electrode. The fabricated bioelectrode was further used for detection of glucose by crosslinking of glucose oxidase in the PODP-co-PNA film. The bioelectrode shows a surface-controlled electrode reaction with the electron transfer coefficient (α) of 0.72, charge transfer rate constant (ks) of 21.77 s⁻¹ and diffusion coefficient 7.354 × 10⁻¹⁵ cm²s⁻¹.

Keywords: conducting, electrophoretic, glucose, poly (o-phenylenediamine), poly (1-naphthylamine), ultrasonic

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2677 An Investigation on Fresh and Hardened Properties of Concrete While Using Polyethylene Terephthalate (PET) as Aggregate

Authors: Md. Jahidul Islam, A. K. M. Rakinul Islam, M. Salamah Meherier

Abstract:

This study investigates the suitability of using plastic, such as polyethylene terephthalate (PET), as a partial replacement of natural coarse and fine aggregates (for example, brick chips and natural sand) to produce lightweight concrete for load bearing structural members. The plastic coarse aggregate (PCA) and plastic fine aggregate (PFA) were produced from melted polyethylene terephthalate (PET) bottles. Tests were conducted using three different water–cement (w/c) ratios, such as 0.42, 0.48, and 0.57, where PCA and PFA were used as 50% replacement of coarse and fine aggregate respectively. Fresh and hardened properties of concrete have been compared for natural aggregate concrete (NAC), PCA concrete (PCC) and PFA concrete (PFC). The compressive strength of concrete at 28 days varied with the water–cement ratio for both the PCC and PFC. Between PCC and PFC, PFA concrete showed the highest compressive strength (23.7 MPa) at 0.42 w/c ratio and also the lowest compressive strength (13.7 MPa) at 0.57 w/c ratio. Significant reduction in concrete density was mostly observed for PCC samples, ranging between 1977–1924 kg/m³. With the increase in water–cement ratio PCC achieved higher workability compare to both NAC and PFC. It was found that both the PCA and PFA contained concrete achieved the required compressive strength to be used for structural purpose as partial replacement of the natural aggregate; but to obtain the desired lower density as lightweight concrete the PCA is most suited.

Keywords: polyethylene terephthalate, plastic aggregate, concrete, fresh and hardened properties

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2676 Comparison of Different Activators Impact on the Alkali-Activated Aluminium-Silicate Composites

Authors: Laura Dembovska, Ina Pundiene, Diana Bajare

Abstract:

Alkali-activated aluminium-silicate composites (AASC) can be used in the production of innovative materials with a wide range of properties and applications. AASC are associated with low CO₂ emissions; in the production process, it is possible to use industrial by-products and waste, thereby minimizing the use of a non-renewable natural resource. This study deals with the preparation of heat-resistant porous AASC based on chamotte for high-temperature applications up to 1200°C. Different fillers, aluminium scrap recycling waste as pores forming agent and alkali activation with 6M sodium hydroxide (NaOH) and potassium hydroxide (KOH) solution were used. Sodium hydroxide (NaOH) is widely used for the synthesis of AASC compared to potassium hydroxide (KOH), but comparison of using different activator for geopolymer synthesis is not well established. Changes in chemical composition of AASC during heating were identified and quantitatively analyzed by using DTA, dimension changes during the heating process were determined by using HTOM, pore microstructure was examined by SEM, and mineralogical composition of AASC was determined by XRD. Lightweight porous AASC activated with NaOH have been obtained with density in range from 600 to 880 kg/m³ and compressive strength from 0.8 to 2.7 MPa, but for AAM activated with KOH density was in range from 750 to 850 kg/m³ and compressive strength from 0.7 to 2.1 MPa.

Keywords: alkali activation, alkali activated materials, elevated temperature application, heat resistance

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2675 The Effects of Exercise Training on LDL Mediated Blood Flow in Coronary Artery Disease: A Systematic Review

Authors: Aziza Barnawi

Abstract:

Background: Regular exercise reduces risk factors associated with cardiovascular diseases. Over the past decade, exercise interventions have been introduced to reduce the risk of and prevent coronary artery disease (CAD). Elevated low-density lipoproteins (LDL) contribute to the formation of atherosclerosis, its manifestations on the endothelial narrow the coronary artery and affect the endothelial function. Therefore, flow-mediated dilation (FMD) technique is used to assess the function. The results of previous studies have been inconsistent and difficult to interpret across different types of exercise programs. The relationship between exercise therapy and lipid levels has been extensively studied, and it is known to improve the lipid profile and endothelial function. However, the effectiveness of exercise in altering LDL levels and improving blood flow is controversial. Objective: This review aims to explore the evidence and quantify the impact of exercise training on LDL levels and vascular function by FMD. Methods: Electronic databases were searched PubMed, Google Scholar, Web of Science, the Cochrane Library, and EBSCO using the keywords: “low and/or moderate aerobic training”, “blood flow”, “atherosclerosis”, “LDL mediated blood flow”, “Cardiac Rehabilitation”, “low-density lipoproteins”, “flow-mediated dilation”, “endothelial function”, “brachial artery flow-mediated dilation”, “oxidized low-density lipoproteins” and “coronary artery disease”. The studies were conducted for 6 weeks or more and influenced LDL levels and/or FMD. Studies with different intensity training and endurance training in healthy or CAD individuals were included. Results: Twenty-one randomized controlled trials (RCTs) (14 FMD and 7 LDL studies) with 776 participants (605 exercise participants and 171 control participants) met eligibility criteria and were included in the systematic review. Endurance training resulted in a greater reduction in LDL levels and their subfractions and a better FMD response. Overall, the training groups showed improved physical fitness status compared with the control groups. Participants whose exercise duration was ≥150 minutes /week had significant improvement in FMD and LDL levels compared with those with <150 minutes/week.Conclusion: In conclusion, although the relationship between physical training, LDL levels, and blood flow in CAD is complex and multifaceted, there are promising results for controlling primary and secondary prevention of CAD by exercise. Exercise training, including resistance, aerobic, and interval training, is positively correlated with improved FMD. However, the small body of evidence for LDL studies (resistance and interval training) did not prove to be significantly associated with improved blood flow. Increasing evidence suggests that exercise training is a promising adjunctive therapy to improve cardiovascular health, potentially improving blood flow and contributing to the overall management of CAD.

Keywords: exercise training, low density lipoprotein, flow mediated dilation, coronary artery disease

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2674 Modeling and Optimization of a Microfluidic Electrochemical Cell for the Electro-Reduction of CO₂ to CH₃OH

Authors: Barzin Rajabloo, Martin Desilets

Abstract:

First, an electrochemical model for the reduction of CO₂ into CH₃OH is developed in which mass and charge transfer, reactions at the surface of the electrodes and fluid flow of the electrolyte are considered. This mathematical model is developed in COMSOL Multiphysics® where both secondary and tertiary current distribution interfaces are coupled to consider concentrations and potentials inside different parts of the cell. Constant reaction rates are assumed as the fitted parameters to minimize the error between experimental data and modeling results. The model is validated through a comparison with experimental data in terms of faradaic efficiency for production of CH₃OH, the current density in different applied cathode potentials as well as current density in different electrolyte flow rates. The comparison between model outputs and experimental measurements shows a good agreement. The model indicates the higher hydrogen evolution in comparison with CH₃OH production as well as mass transfer limitation caused by CO₂ concentration, which are consistent with findings in the literature. After validating the model, in the second part of the study, some design parameters of the cell, such as cathode geometry and catholyte/anolyte channel widths, are modified to reach better performance and higher faradaic efficiency of methanol production.

Keywords: carbon dioxide, electrochemical reduction, methanol, modeling

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2673 The Effects of Electron Trapping by Electron-Ecoustic Waves Excited with Electron Beam

Authors: Abid Ali Abid

Abstract:

One-dimensional (1-D) particle-in-cell (PIC) electrostatic simulations are carried out to investigate the electrostatic waves, whose constituents are hot, cold and beam electrons in the background of motionless positive ions. In fact, the electrostatic modes excited are electron acoustic waves, beam driven waves as well as Langmuir waves. It is assessed that the relevant plasma parameters, for example, hot electron temperature, beam electron drift speed, and the electron beam density significantly modify the electrostatics wave's profiles. In the nonlinear stage, the wave-particle interaction becomes more evident and the waves have obtained its saturation level. Consequently, electrons become trapped in the waves and trapping vortices are clearly formed. Because of this trapping vortices and mixing of the electrons in phase space, finally, lead to electrons thermalization. It is observed that for the high-density value of the beam-electron, the solitary waves having a bipolar form of the electric field. These solitons are the nonlinear Brenstein-Greene and Kruskal wave mode that attributes the trapping of electrons potential well of phase-space hole. These examinations revealed that electrostatic waves have been exited in beam-plasma model and producing waves having broad-frequency ranges, which may clarify the broadband electrostatic noise (BEN) spectrum studied in the auroral zone.

Keywords: electron acoustic waves, trapping of cold electron, Langmuir waves, particle-in cell simulation

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2672 Thermodynamic Performance Tests for 3D Printed Steel Slag Powder Concrete Walls

Authors: Li Guoyou, Zhang Tao, Ji Wenzhan, Huo Liang, Lin Xiqiang, Zhang Nan

Abstract:

The three dimensional (3D) printing technology has undergone rapid development in the last few years and it is possible to print engineering structures. 3D printing buildings use wastes from constructions, industries and mine tailings as “ink”, and mix it with property improved materials, such as cement, fiber etc. This paper presents a study of the Thermodynamic performance of 3D printed walls using cement and steel slag powder. Analyses the thermal simulation regarding 3D printed walls and solid brick wall by the way of the hot-box methods and the infrared technology, and the results were contrasted with theoretical calculation. The results show that the excellent thermodynamic performance of 3D printed concrete wall made it suitable as the partial materials for self-thermal insulation walls in residential buildings. The thermodynamic performance of 3D printed concrete walls depended on the density of materials, distribution of holes, and the filling materials. Decreasing the density of materials, increasing the number of holes or replacing the filling materials with foamed concrete could improve its thermodynamic performance significantly. The average of heat transfer coefficient and thermal inertia index of 3D printed steel slag powder concrete wall all better than the traditional solid brick wall with a thickness of 240mm.

Keywords: concrete, 3D printed walls, thermodynamic performance, steel slag powder

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2671 Evolution of Nettlespurge Oil Mud for Drilling Mud System: A Comparative Study of Diesel Oil and Nettlespurge Oil as Oil-Based Drilling Mud

Authors: Harsh Agarwal, Pratikkumar Patel, Maharshi Pathak

Abstract:

Recently the low prices of Crude oil and increase in strict environmental regulations limit limits the use of diesel based muds as these muds are relatively costlier and toxic, as a result disposal of cuttings into the eco-system is a major issue faced by the drilling industries. To overcome these issues faced by the Oil Industry, an attempt has been made to develop oil-in-water emulsion mud system using nettlespurge oil. Nettlespurge oil could be easily available and its cost is around ₹30/litre which is about half the price of diesel in India. Oil-based mud (OBM) was formulated with Nettlespurge oil extracted from Nettlespurge seeds using the Soxhlet extraction method. The formulated nettlespurge oil mud properties were analysed with diesel oil mud properties. The compared properties were rheological properties, yield point and gel strength, and mud density and filtration loss properties, fluid loss and filter cake. The mud density measurement showed that nettlespurge OBM was slightly higher than diesel OBM with mud density values of 9.175 lb/gal and 8.5 lb/gal, respectively, at barite content of 70 g. Thus it has a higher lubricating property. Additionally, the filtration loss test results showed that nettlespurge mud fluid loss volumes, oil was 11 ml, compared to diesel oil mud volume of 15 ml. The filtration loss test indicated that the nettlespurge oil mud with filter cake thickness of 2.2 mm had a cake characteristic of thin and squashy while the diesel oil mud resulted in filter cake thickness of 2.7 mm with cake characteristic of tenacious, rubbery and resilient. The filtration loss test results showed that nettlespurge oil mud fluid loss volumes was much less than the diesel based oil mud. The filtration loss test indicated that the nettlespurge oil mud filter cake thickness less than the diesel oil mud filter cake thickness. So Low formation damage and the emulsion stability effect was analysed with this experiment. The nettlespurge oil-in-water mud system had lower coefficient of friction than the diesel oil based mud system. All the rheological properties have shown better results relative to the diesel based oil mud. Therefore, with all the above mentioned factors and with the data of the conducted experiment we could conclude that the Nettlespurge oil based mud is economically and well as eco-logically much more feasible than the worn out and shabby diesel-based oil mud in the Drilling Industry.

Keywords: economical feasible, ecological feasible, emulsion stability, nettle spurge oil, rheological properties, soxhlet extraction method

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2670 Breast Cancer Risk Factors: A Big Data Analysis of Black and White Women in the USA

Authors: Tejasvi Parupudi, Mochen Li, Lakshya Mittal, Ignacio G. Camarillo, Raji Sundararajan

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With breast cancer becoming a global pandemic, it is very important to assess a woman’s risk profile accurately in a timely manner. Providing an estimate of the risk of developing breast cancer to a woman gives her an opportunity to consider options to decrease this risk. Women at low risk may be suggested yearly screenings whereas women with a high risk of developing breast cancer would be candidates for aggressive surveillance. Fortunately, there is a set of risk factors that are used to predict the probability of a woman being diagnosed with breast cancer in the future. Studying risk factors and understanding how they correlate to cancer is important for early diagnosis, prevention and reducing mortality rates. The effect of crucial risk factors among black and white women was compared in this study. The various risk factors analyzed include breast density, age, cancer in a first-degree relative, menopausal status, body mass index (BMI) and prior breast cancer diagnosis, etc. Breast density, age at first full-term birth and BMI were utilized in this study as important risk factors for the comparison of incidence rates between women of black and white races in the USA. Understanding the differences could lead to the development of solutions to reduce disparity in mortality rates among black women by improving overall access to care.

Keywords: big data, breast cancer, risk factors, incidence rates, mortality, race

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2669 Soil Properties and Yam Performance as Influenced by Poultry Manure and Tillage on an Alfisol in Southwestern Nigeria

Authors: E. O. Adeleye

Abstract:

Field experiments were conducted to investigate the effect of soil tillage techniques and poultry manure application on the soil properties and yam (Dioscorea rotundata) performance in Ondo, southwestern Nigeria for two farming seasons. Five soil tillage techniques, namely ploughing (P), ploughing plus harrowing (PH), manual ridging (MR), manual heaping (MH) and zero-tillage (ZT) each combined with and without poultry manure at the rate of 10 tha-1 were investigated. Data were obtained on soil properties, nutrient uptake, growth and yield of yam. Soil moisture content, bulk density, total porosity and post harvest soil chemical characteristics were significantly (p>0.05) influenced by soil tillage-manure treatments. Addition of poultry manure to the tillage techniques in the study increased soil total porosity, soil moisture content and reduced soil bulk density. Poultry manure improved soil organic matter, total nitrogen, available phosphorous, exchangeable Ca, k, leaf nutrients content of yam, yam growth and tuber yield relative to tillage techniques plots without poultry manure application. It is concluded that the possible deleterious effect of tillage on soil properties, growth and yield of yam on an alfisol in southwestern Nigeria can be reduced by combining tillage with poultry manure.

Keywords: poultry manure, tillage, soil chemical properties, yield

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2668 Risk of Cardiovascular Diseases: Evaluation of Serum Lipid Profiles in Urban and Rural Population of Sindh

Authors: Mohsin Ali Baloch, Saira Baloch

Abstract:

Objective: The aim of this study was to evaluate the levels of serum lipid profiles in Urban and Rural Population of Sindh, to indicate the existing risk of cardiovascular diseases. Material and Methods: Study was conducted at Liaquat University of Medical & Health Sciences, in the cities of Jamshoro and Hyderabad of Sindh. Blood samples from 300 healthy individuals were collected in fasting condition, out them 100 were from rural population, 100 were urban while 100 were used as control group. The biochemistry of these samples was obtained by the analysis of total Cholesterol, high density lipoprotein Cholesterol (HDL), low-density lipoprotein Cholesterol (LDL) and Triglycerides using kit method on Analyzer Clinical Chemistry. Results and Conclusion: Serum levels of total cholesterol, Triglycerides, and LDL cholesterol were significantly raised in the rural and urban males, whereas HDL cholesterol was decreased as compared to the Healthy controls that indicated significant risk of CVD. Urban population was with more risk of CVD and male gender in both groups was at more risk. The worst lipid profile in gender wise distribution was observed in male gender of urban population with highest Total Cholesterol/HDL Ratio while female gender also shown moderate risk of CVD with highest LDL/HDL Ratio.

Keywords: cardiovascular diseases, lipid profiles, urban and rural population, LDL/HDL Ratio

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2667 The Reproducibility and Repeatability of Modified Likelihood Ratio for Forensics Handwriting Examination

Authors: O. Abiodun Adeyinka, B. Adeyemo Adesesan

Abstract:

The forensic use of handwriting depends on the analysis, comparison, and evaluation decisions made by forensic document examiners. When using biometric technology in forensic applications, it is necessary to compute Likelihood Ratio (LR) for quantifying strength of evidence under two competing hypotheses, namely the prosecution and the defense hypotheses wherein a set of assumptions and methods for a given data set will be made. It is therefore important to know how repeatable and reproducible our estimated LR is. This paper evaluated the accuracy and reproducibility of examiners' decisions. Confidence interval for the estimated LR were presented so as not get an incorrect estimate that will be used to deliver wrong judgment in the court of Law. The estimate of LR is fundamentally a Bayesian concept and we used two LR estimators, namely Logistic Regression (LoR) and Kernel Density Estimator (KDE) for this paper. The repeatability evaluation was carried out by retesting the initial experiment after an interval of six months to observe whether examiners would repeat their decisions for the estimated LR. The experimental results, which are based on handwriting dataset, show that LR has different confidence intervals which therefore implies that LR cannot be estimated with the same certainty everywhere. Though the LoR performed better than the KDE when tested using the same dataset, the two LR estimators investigated showed a consistent region in which LR value can be estimated confidently. These two findings advance our understanding of LR when used in computing the strength of evidence in handwriting using forensics.

Keywords: confidence interval, handwriting, kernel density estimator, KDE, logistic regression LoR, repeatability, reproducibility

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2666 Development and Validation of a Coronary Heart Disease Risk Score in Indian Type 2 Diabetes Mellitus Patients

Authors: Faiz N. K. Yusufi, Aquil Ahmed, Jamal Ahmad

Abstract:

Diabetes in India is growing at an alarming rate and the complications caused by it need to be controlled. Coronary heart disease (CHD) is one of the complications that will be discussed for prediction in this study. India has the second most number of diabetes patients in the world. To the best of our knowledge, there is no CHD risk score for Indian type 2 diabetes patients. Any form of CHD has been taken as the event of interest. A sample of 750 was determined and randomly collected from the Rajiv Gandhi Centre for Diabetes and Endocrinology, J.N.M.C., A.M.U., Aligarh, India. Collected variables include patients data such as sex, age, height, weight, body mass index (BMI), blood sugar fasting (BSF), post prandial sugar (PP), glycosylated haemoglobin (HbA1c), diastolic blood pressure (DBP), systolic blood pressure (SBP), smoking, alcohol habits, total cholesterol (TC), triglycerides (TG), high density lipoprotein (HDL), low density lipoprotein (LDL), very low density lipoprotein (VLDL), physical activity, duration of diabetes, diet control, history of antihypertensive drug treatment, family history of diabetes, waist circumference, hip circumference, medications, central obesity and history of CHD. Predictive risk scores of CHD events are designed by cox proportional hazard regression. Model calibration and discrimination is assessed from Hosmer Lemeshow and area under receiver operating characteristic (ROC) curve. Overfitting and underfitting of the model is checked by applying regularization techniques and best method is selected between ridge, lasso and elastic net regression. Youden’s index is used to choose the optimal cut off point from the scores. Five year probability of CHD is predicted by both survival function and Markov chain two state model and the better technique is concluded. The risk scores for CHD developed can be calculated by doctors and patients for self-control of diabetes. Furthermore, the five-year probabilities can be implemented as well to forecast and maintain the condition of patients.

Keywords: coronary heart disease, cox proportional hazard regression, ROC curve, type 2 diabetes Mellitus

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2665 Association of Neck Circumference as an Indicator of Upper Body Obesity with Cardio-Metabolic Risk Factors among First Degree Relatives of Diabetes Patients

Authors: Hadi Abdollahi, Bijan Iraj, Maryam Mirpourian, Behzad Shariatifar

Abstract:

Background: The aim of the present study was to determine the relationship between neck circumferences (NC), as an indicator of upper body obesity, with anthropometric and cardio-metabolic factors among the first degree relatives of diabetes patients. Materials and Methods: This cross-sectional study was performed on first degree relatives of diabetes patients (n = 213). Weight, height, waist circumference (WC), hip circumference (HC), systolic blood pressure (SBP), diastolic blood pressure (DBP) and NC were measured. Laboratory data included oral glucose tolerance test (OGTT) results, high density lipoprotein (HDL), low density lipoprotein, triglyceride (TG) and total cholesterol. Results: There was no difference in NC among different results of OGTT in men or women. Factors including weight, body mass index (BMI), WC and HC were strongly associated with NC in both genders (r = 0.420-0.711). NC was weakly associated with SBP in women (r = 0.195) and moderately with DBP in men (r = 0.314). Regarding lipid profile, HDL and TG were associated with NC only in women (r = −0.268-0.325). Conclusions: NC has a significant correlation with gender and anthropometric variables, including BMI, weight and waist and HCs in both men and women, but it does not differ significantly in patients with different status in OGTT.

Keywords: body mass index, cardiovascular, diabetes, neck circumference, obesity

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2664 Ab Initio Study of Co2ZrGe and Co2NbB Full Heusler Compounds

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

Abstract:

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

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

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2663 Hg Anomalies and Soil Temperature Distribution to Delineate Upflow and Outflow Zone in Bittuang Geothermal Prospect Area, south Sulawesi, Indonesia

Authors: Adhitya Mangala, Yobel

Abstract:

Bittuang geothermal prospect area located at Tana Toraja district, South Sulawesi. The geothermal system of the area related to Karua Volcano eruption product. This area has surface manifestation such as fumarole, hot springs, sinter silica and mineral alteration. Those prove that there are hydrothermal activities in the subsurface. However, the project and development of the area have not implemented yet. One of the important elements in geothermal exploration is to determine upflow and outflow zone. This information very useful to identify the target for geothermal wells and development which it is a risky task. The methods used in this research were Mercury (Hg) anomalies in soil, soil and manifestation temperature distribution and fault fracture density from 93 km² research area. Hg anomalies performed to determine the distribution of hydrothermal alteration. Soil and manifestation temperature distribution were conducted to estimate heat distribution. Fault fracture density (FFD) useful to determine fracture intensity and trend from surface observation. Those deliver Hg anomaly map, soil and manifestation temperature map that combined overlayed to fault fracture density map and geological map. Then, the conceptual model made from north – south, and east – west cross section to delineate upflow and outflow zone in this area. The result shows that upflow zone located in northern – northeastern of the research area with the increase of elevation and decrease of Hg anomalies and soil temperature. The outflow zone located in southern - southeastern of the research area which characterized by chloride, chloride - bicarbonate geothermal fluid type, higher soil temperature, and Hg anomalies. The range of soil temperature distribution from 16 – 19 °C in upflow and 19 – 26.5 °C in the outflow. The range of Hg from 0 – 200 ppb in upflow and 200 – 520 ppb in the outflow. Structural control of the area show northwest – southeast trend. The boundary between upflow and outflow zone in 1550 – 1650 m elevation. This research delivers the conceptual model with innovative methods that useful to identify a target for geothermal wells, project, and development in Bittuang geothermal prospect area.

Keywords: Bittuang geothermal prospect area, Hg anomalies, soil temperature, upflow and outflow zone

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2662 Surface Integration Effect on Mechanical and Piezoelectric Properties of ZnO

Authors: A. Khan, M. Hussain, S. Afgun

Abstract:

In the present work, the effect of the surface integration on the piezoelectric properties of zinc oxide (ZnO) nanorods has been investigated. ZnO nanorods were grown by using aqueous chemical growth method on two samples of graphene coated pet plastic substrate. First substrate’s surface was integrated with ZnO nanoparticles while the other substrate was used without ZnO nanoparticles. Various important parameters were analyzed, the growth density and morphological analysis were taken into account through surface scanning electron microscopy; it was observed that the growth density of nanorods on the integrated surface was much higher than the nonintegrated substrate. The crystal quality of growth orientation was analyzed by X-ray diffraction technique. Mechanical stability of ZnO nanorods on an integrated substrate was more appropriate than the nonintegrated substrate. The generated amount of piezoelectric potential from the integrated substrate was two times higher than the nonintegrated substrate. This shows that the layer of nanoparticles plays a crucial role in the enhancement of piezoelectric potential. Besides this, it also improves the performance of fabricated devices like its mechanical stability and piezoelectric properties. Additionally, the obtained results were compared with the other two samples used for the growth of ZnO nanorods on silver coated glass substrates for similar measurement. The consistency of the results verified the importance of surface integration effect. This study will help us to fabricate improved performance devices by using surface integrated substrates.

Keywords: ZnO nanorods, surface integration, mechanical properties, harvesting piezoelectricity

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2661 Development and Characterization of Expandable TPEs Compounds for Footwear Applications

Authors: Ana Elisa Ribeiro Costa, Sónia Daniela Ferreira Miranda, João Pedro De Carvalho Pereira, João Carlos Simões Bernardo

Abstract:

Elastomeric thermoplastics (TPEs) have been widely used in the footwear industry over the years. Recently this industry has been requesting materials that can combine lightweight and high abrasion resistance. Although there are blowing agents on the market to improve the lightweight, when these are incorporated into molten polymers during the extrusion or injection molding, it is necessary to have some specific processing conditions (e.g. effect of temperature and hydrodynamic stresses) to obtain good properties and acceptable surface appearance on the final products. Therefore, it is a great advantage for the compounder industry to acquire compounds that already include the blowing agents. In this way, they can be handled and processed under the same conditions as a conventional raw material. In this work, the expandable TPEs compounds, namely a TPU and a SEBS, with the incorporation of blowing agents, have been developed through a co-rotating modular twin-screw parallel extruder. Different blowing agents such as thermo-expandable microspheres and an azodicarbonamide were selected and different screw configurations and temperature profiles were evaluated since these parameters have a particular influence on the expansion inhibition of the blowing agents. Furthermore, percentages of incorporation were varied in order to investigate their influence on the final product properties. After the extrusion of these compounds, expansion was tested by the injection process. The mechanical and physical properties were characterized by different analytical methods like tensile, flexural and abrasive tests, determination of hardness and density measurement. Also, scanning electron microscopy (SEM) was performed. It was observed that it is possible to incorporate the blowing agents on the TPEs without their expansion on the extrusion process. Only with reprocessing (injection molding) did the expansion of the agents occur. These results are corroborated by SEM micrographs, which show a good distribution of blowing agents in the polymeric matrices. The other experimental results showed a good mechanical performance and its density decrease (30% for SEBS and 35% for TPU). This study suggested that it is possible to develop optimized compounds for footwear applications (e.g., sole shoes), which only will be able to expand during the injection process.

Keywords: blowing agents, expandable thermoplastic elastomeric compounds, low density, footwear applications

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2660 Trade-Offs between Verb Frequency and Syntactic Complexity in Children with Developmental Language Disorder

Authors: Pui I. Chao, Shanju Lin

Abstract:

Purpose: Children with developmental language disorder (DLD) have persistent language difficulties and often face great challenges when demands are high. The aim of this study was to investigate whether verb frequency would trade-off with syntactic complexity when they talk. Method: Forty-five children with DLD, 45 chronological age matches with TD (AGE), and 45 MLU-matches with TD (MLU) who were Mandarin speakers were selected from the previous study. Language samples were collected under three contexts: conversation about children’s family and school, story retelling, and free play. MLU, verb density, utterance length difference, verb density difference, and average verb frequency were calculated and further analyzed by ANOVAs. Results: Children with DLD and their MLU matches produced shorter utterances and used fewer verbs in expressions than the AGE matches. Compared to their AGE matches, the DLD group used more verbs and verbs with lower frequency in shorter utterances but used fewer verbs and verbs with higher frequency in longer utterances. Conclusion: Mandarin-speaking children with DLD showed difficulties in verb usage and were more vulnerable to trade-offs than their age-matched peers in utterances with high demand. As a result, task demand should be taken into account as speech-language pathologists assess whether children with DLD have adequate abilities in verb usage.

Keywords: developmental language disorder, syntactic complexity, trade-offs, verb frequency

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2659 Molecular Engineering of Intrinsically Microporous Polybenzimidazole for Energy-efficient Gas Separation

Authors: Mahmoud Abdulhamid, Rifan Hardian, Prashant Bhatt, Shuvo Datta, Adrian Ramirez, Jorge Gascon, Mohamed Eddaoudi, Gyorgy Szekely

Abstract:

Polybenzimidazole (PBI) is a high-performance polymer that exhibits high thermal and chemical stability. However, it suffers from low porosity and low fractional free volume, which hinder its application as separation material. Herein, we demonstrate the molecular engineering of gas separation materials by manipulating a PBI backbone possessing kinked moieties. PBI was selected as it contains NH groups which increase the affinity towards CO₂, increase sorption capacity, and favors CO₂ over other gasses. We have designed and synthesized an intrinsically microporous polybenzimidazole (iPBI) featuring a spirobisindane structure. Introducing a kinked moiety in conjunction with crosslinking enhanced the polymer properties, markedly increasing the gas separation performance. In particular, the BET surface area of PBI increased 30-fold by replacing a flat benzene ring with a kinked structure. iPBI displayed a good CO₂ uptake of 1.4 mmol g⁻¹ at 1 bar and 3.6 mmol g⁻¹ at 10 bar. Gas sorption uptake and breakthrough experiments were conducted using mixtures of CO₂/CH₄ (50%/50%) and CO₂/N₂ (50%/50%), which revealed the high selectivity of CO₂ over both CH₄ and N₂. The obtained CO₂/N₂ selectivity is attractive for power plant flue gas application requiring CO₂ capturing materials. Energy and process simulations of biogas CO₂ removal demonstrated that up to 70% of the capture energy could be saved when iPBI was used rather than the current amine technology (methyl diethanolamine [MDEA]). Similarly, the combination of iPBI and MDEA in a hybrid system exhibited the highest CO₂ capture yield (99%), resulting in nearly 50% energy saving. The concept of enhancing the porosity of PBI using kinked moieties provides new scope for designing highly porous polybenzimidazoles for various separation processes.

Keywords: polybenzimidazole (PBI), intrinsically microporous polybenzimidazole (iPBI), gas separation, pnergy and process simulations

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2658 Theoretical Insight into Ligand Free Manganese Catalyzed C-O Coupling Protocol for the Synthesis of Biaryl Ethers

Authors: Carolin Anna Joy, Rohith K. R, Rehin Sulay, Parvathy Santhoshkumar, G.Anil Kumar, Vibin Ipe Thomas

Abstract:

Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction.

Keywords: Density functional theory, Molecular Modeling, ligand free, biaryl ethers, Ullmann coupling

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