Prediction of Binding Free Energies for Dyes Removal Using Computational Chemistry

Dye removal is an environmental concern because the textile industries have been increasing by world population and industrialization. Adsorption is the technique to find adsorbents to remove dyes from wastewater. This method is low-cost and effective for dye removal. This work tries to develop effective adsorbents using the computational approach because it will be able to predict the possibility of the adsorbents for specific dyes in terms of binding free energies. The computational approach is faster and cheaper than the experimental approach in case of finding the best adsorbents. All starting structures of dyes and adsorbents are optimized by quantum calculation. The complexes between dyes and adsorbents are generated by the docking method. The obtained binding free energies from docking are compared to binding free energies from the experimental data. The calculated energies can be ranked as same as the experimental results. In addition, this work also shows the possible orientation of the complexes. This work used two experimental groups of the complexes of the dyes and adsorbents. In the first group, there are chitosan (adsorbent) and two dyes (reactive red (RR) and direct sun yellow (DY)). In the second group, there are poly(1,2-epoxy-3-phenoxy) propane (PEPP), which is the adsorbent, and 2 dyes of bromocresol green (BCG) and alizarin yellow (AY).

Corrosion Protection of Structural Steel by Surfactant Containing Reagents

The anti-corrosion performance of fatty acid coated mild steel samples is studied. Samples of structural steel coated with collector reagents deposited from surfactant in ethanol solution and overcoated with an epoxy barrier paint. A quantitative corrosion rate was determined by linear polarization resistance method using biopotentiostat/galvanostat 400. Coating morphology was determined by scanning electronic microscopy. A test for hydrophobic surface of steel by surfactant was done. From the samples, the main component or high content iron was determined by chemical method and other metal contents were determined by Inductively Coupled Plasma-Optical Emission Spectrometry (ICP-OES) method. Prior to measuring the corrosion rate, mechanical and chemical treatments were performed to prepare the test specimens. Overcoating the metal samples with epoxy barrier paint after exposing them with surfactant the corrosion rate can be inhibited by 34-35 µm/year.

Studying the Effect of Hydrocarbon Solutions on the Properties of Epoxy Polymer Concrete

The destruction effect of hydrocarbon solutions on concrete besides its high permeability have led researchers to try to improve the performance of concrete exposed to these solutions, hence improving the durability and usability of oil concrete structures. Recently, polymer concrete is considered one of the most important types of concrete, and its behavior after exposure to oil products is still unknown. In the present work, an experimental study has been carried out, in which the prepared epoxy polymer concrete immersed in different types of hydrocarbon exposure solutions (gasoline, kerosene, and gas oil) for 120 days and compared with the reference concrete left in the air. The results for outdoor specimens indicate that the mechanical properties are increased after 120 days, but the specimens that were immersed in gasoline, kerosene, and gas oil for the same period show a reduction in compressive strength by -21%, -27% and -23%, whereas in splitting tensile strength by -19%, -24% and -20%, respectively. The reductions in ultrasonic pulse velocity for cubic specimens are -17%, -22% and -19% and in cylindrical specimens are -20%, -25% and -22%, respectively.

Investigation of the Properties of Epoxy Modified Binders Based on Epoxy Oligomer with Improved Deformation and Strength Properties

The process of modification of ed-20 epoxy resin synthesized by vinyl-containing compounds is considered. It is shown that the introduction of vinyl-containing compounds into the composition based on epoxy resin ED-20 allows adjusting the technological and operational characteristics of the binder. For improvement of the properties of epoxy resin, following modifiers were selected: polyvinylformalethyl, polyvinyl butyral and composition of linear and aromatic amines (Аramine) as a hardener. Now the big range of hardeners of epoxy resins exists that allows varying technological properties of compositions, and also thermophysical and strength indicators. The nature of the aramin type hardener has a significant impact on the spatial parameters of the mesh, glass transition temperature, and strength characteristics. Epoxy composite materials based on ED-20 modified with polyvinyl butyral were obtained and investigated. It is shown that the composition of resins based on derivatives of polyvinyl butyral and ED-20 allows obtaining composite materials with a higher complex of deformation-strength, adhesion and thermal properties, better water resistance, frost resistance, chemical resistance, and impact strength. The magnitude of the effect depends on the chemical structure, temperature and curing time. In the area of concentrations, where the effect of composite synergy is appearing, the values of strength and stiffness significantly exceed the similar parameters of the individual components of the mixture. The polymer-polymer compositions form their class of materials with diverse specific properties that ensure their competitive application. Coatings with high performance under cyclic loading have been obtained based on epoxy oligomers modified with vinyl-containing compounds.

Durability of Slurry Infiltrated Fiber Concrete to Corrosion in Chloride Environment: An Experimental Study, Part I

Slurry infiltrated fiber concrete (SIFCON) is considered as a special type of high strength high-performance fiber reinforced concrete, extremely strong, and ductile. The objective of this study is to investigate the durability of SIFCON to corrosion in chloride environments. Six different SIFCON mixes were made in addition to two refinance mixes with 0% and 1.5% steel fiber content. All mixes were exposed to 10% chloride solution for 180 days. Half of the specimens were partially immersed in chloride solution, and the others were exposed to weekly cycles of wetting and drying in 10% chloride solution. The effectiveness of using corrosion inhibitors, mineral admixture, and epoxy protective coating were also evaluated as protective measures to reduce the effect of chloride attack and to improve the corrosion resistance of SIFCON mixes. Corrosion rates, half-cell potential, electrical resistivity, total permeability tests had been monitored monthly. The results indicated a significant improvement in performance for SIFCON mixes exposed to chloride environment, when using corrosion inhibitor or epoxy protective coating, whereas SIFCON mix contained mineral admixture (metakaolin) did not improve the corrosion resistance at the same level. The cyclic wetting and drying exposure were more aggressive to the specimens than the partial immersion in chloride solution although the observed surface corrosion for the later was clearer.

An Investigation on Hybrid Composite Drive Shaft for Automotive Industry

Power transmitted from the engine to the final drive where useful work is applied through a system consisting of a gearbox, clutch, drive shaft and a differential in the rear-wheel-drive automobiles. It is well-known that the steel drive shaft is usually manufactured in two pieces to increase the fundamental bending natural frequency to ensure safe operation conditions. In this work, hybrid one-piece propeller shafts composed of carbon/epoxy and glass/epoxy composites have been designed for a rear wheel drive automobile satisfying three design specifications, such as static torque transmission capability, torsional buckling and the fundamental natural bending frequency. Hybridization of carbon and glass fibers is being studied to optimize the cost/performance requirements. Composites shaft materials with various fiber orientation angles and stacking sequences are being fabricated and analyzed using finite element analysis (FEA).

Study of Mechanical Properties of Glutarylated Jute Fiber Reinforced Epoxy Composites

Natural fibers have attained the potential market in the composite industry because of the huge environmental impact caused by synthetic fibers. Among the natural fibers, jute fibers are the most abundant plant fibers which are manufactured mainly in countries like India. Even though there is a good motive to utilize the natural supplement, the strength of the natural fiber composites is still a topic of discussion. In recent days, many researchers are showing interest in the chemical modification of the natural fibers to increase various mechanical and thermal properties. In the present study, jute fibers have been modified chemically using glutaric anhydride at different concentrations of 5%, 10%, 20%, and 30%. The glutaric anhydride solution is prepared by dissolving the different quantity of glutaric anhydride in benzene and dimethyl-sulfoxide using sodium formate catalyst. The jute fiber mats have been treated by the method of retting at various time intervals of 3, 6, 12, 24, and 36 hours. The modification structure of the treated fibers has been confirmed with infrared spectroscopy. The degree of modification increases with an increase in retention time, but higher retention time has damaged the fiber structure. The unmodified fibers and glutarylated fibers at different retention times are reinforced with epoxy matrix under room temperature. The tensile strength and flexural strength of the composites are analyzed in detail. Among these, the composite made with glutarylated fiber has shown good mechanical properties when compared to those made of unmodified fiber.

Compression Strength of Treated Fine-Grained Soils with Epoxy or Cement

Geotechnical engineers face many problematic soils upon construction and they have the choice for replacing these soils with more appropriate soils or attempting to improve the engineering properties of the soil through a suitable soil stabilization technique. Mostly, improving soils is environmental, easier and more economical than other solutions. Stabilization soils technique is applied by introducing a cementing agent or by injecting a substance to fill the pore volume. Chemical stabilizers are divided into two groups: traditional agents such as cement or lime and non-traditional agents such as polymers. This paper studies the effect of epoxy additives on the compression strength of four types of soil and then compares with the effect of cement on the compression strength for the same soils. Overall, the epoxy additives are more effective in increasing the strength for different types of soils regardless its classification. On the other hand, there was no clear relation between studied parameters liquid limit, passing No.200, unit weight and between the strength of samples for different types of soils.

Thermal Characterization of Graphene Oxide-Epoxy Nanocomposites Produced by Aqueous Emulsion

The present study desired to obtain a nanocomposite of epoxy resin reinforced with graphene oxide (OG), for aerospace application, produced by aqueous emulsion. It was obtained proof bodies with 0.00 wt%, 0.10 wt%, 0.25 wt% and 0.50 wt% in weight of nanoparticles, to check the influence of it in the final quality of the obtained product. The validation of the results was done by the application thermal characterization by differential scanning calorimetry (DSC). It was seen that the nanocomposite reinforced with 0.10 wt% of OG showed the best results, the average glass transition temperature, at 2 °C, compared to the pure resin.

Development and Characterization of Re-Entrant Auxetic Fibrous Structures for Application in Ballistic Composites

Auxetic fibrous structures and composites with negative Poisson’s ratio (NPR) have huge potential for application in ballistic protection due to their high energy absorption and excellent impact resistance. In the present research, re-entrant lozenge auxetic fibrous structures were produced through weft knitting technology using high performance polyamide and para-aramid fibres. Fabric structural parameters (e.g. loop length) and machine parameters (e.g. take down load) were varied in order to investigate their influence on the auxetic behaviours of the produced structures. These auxetic structures were then impregnated with two types of polymeric resins (epoxy and polyester) to produce composite materials, which were subsequently characterized for the auxetic behaviour. It was observed that the knitted fabrics produced using the polyamide yarns exhibited NPR over a wide deformation range, which was strongly dependant on the loop length and take down load. The polymeric composites produced from the auxetic fabrics also showed good auxetic property, which was superior in case of the polyester matrix. The experimental results suggested that these composites made from the auxetic fibrous structures can be properly designed to find potential use in the body amours for personal protection applications.

Effect of Needle Diameter on the Morphological Structure of Electrospun n-Bi2O3/Epoxy-PVA Nanofiber Mats

The effect of needle diameter on the morphological structure of electrospun n-Bi2O3/epoxy-PVA nanofibers has been investigated using three different types of needle diameters. The results were observed and investigated using two techniques of scanning electron microscope (SEM). The first technique is backscattered SEM while the second is secondary electron SEM. The results demonstrate that there is a correlation between the needle diameter and the morphology of electrospun nanofibers. As the internal needle diameter decreases, the average nanofiber diameter decreases and the fibers get thinner and smoother without agglomeration or beads formation. Moreover, with small needle diameter the nanofibrous porosity get larger compared with large needle diameter.

Fire Resistance of High Alumina Cement and Slag Based Ultra High Performance Fibre-Reinforced Cementitious Composites

Fibre-reinforced polymer (FRP) strengthened reinforced concrete (RC) structures are susceptible to intense deterioration when exposed to elevated temperatures, particularly in the incident of fire. FRP has the tendency to lose bond with the substrate due to the low glass transition temperature of epoxy; the key component of FRP matrix.  In the past few decades, various types of high performance cementitious composites (HPCC) were explored for the protection of RC structural members against elevated temperature. However, there is an inadequate information on the influence of elevated temperature on the ultra high performance fibre-reinforced cementitious composites (UHPFRCC) containing ground granulated blast furnace slag (GGBS) as a replacement of high alumina cement (HAC) in conjunction with hybrid fibres (basalt and polypropylene fibres), which could be a prospective fire resisting material for the structural components. The influence of elevated temperatures on the compressive as well as flexural strength of UHPFRCC, made of HAC-GGBS and hybrid fibres, were examined in this study. Besides control sample (without fibres), three other samples, containing 0.5%, 1% and 1.5% of basalt fibres by total weight of mix and 1 kg/m3 of polypropylene fibres, were prepared and tested. Another mix was also prepared with only 1 kg/m3 of polypropylene fibres. Each of the samples were retained at ambient temperature as well as exposed to 400, 700 and 1000 °C followed by testing after 28 and 56 days of conventional curing. Investigation of results disclosed that the use of hybrid fibres significantly helped to improve the ambient temperature compressive and flexural strength of UHPFRCC, which was found to be 80 and 14.3 MPa respectively. However, the optimum residual compressive strength was marked by UHPFRCC-CP (with polypropylene fibres only), equally after both curing days (28 and 56 days), i.e. 41%. In addition, the utmost residual flexural strength, after 28 and 56 days of curing, was marked by UHPFRCC– CP and UHPFRCC– CB2 (1 kg/m3 of PP fibres + 1% of basalt fibres) i.e. 39% and 48.5% respectively.

Structural Analysis and Strengthening of the National Youth Foundation Building in Igoumenitsa, Greece

The current paper presents a structural assessment and proposals for retrofit of the National Youth Foundation Building, an existing reinforced concrete (RC) building in the city of Igoumenitsa, Greece. The building is scheduled to be renovated in order to create a Municipal Cultural Center. The bearing capacity and structural integrity have been investigated in relation to the provisions and requirements of the Greek Retrofitting Code (KAN.EPE.) and European Standards (Eurocodes). The capacity of the existing concrete structure that makes up the two central buildings in the complex (buildings II and IV) has been evaluated both in its present form and after including several proposed architectural interventions. The structural system consists of spatial frames of columns and beams that have been simulated using beam elements. Some RC elements of the buildings have been strengthened in the past by means of concrete jacketing and have had cracks sealed with epoxy injections. Static-nonlinear analysis (Pushover) has been used to assess the seismic performance of the two structures with regard to performance level B1 from KAN.EPE. Retrofitting scenarios are proposed for the two buildings, including type Λ steel bracings and placement of concrete shear walls in the transverse direction in order to achieve the design-specification deformation in each applicable situation, improve the seismic performance, and reduce the number of interventions required.

The Effect of Nylon and Kevlar Stitching on the Mode I Fracture of Carbon/Epoxy Composites

Composite materials are widely used in aviation industry due to their superior properties; however, they are susceptible to delamination. Through-thickness stitching is one of the techniques to alleviate delamination. Kevlar is one of the most common stitching materials; in contrast, it is expensive and presents stitching fabrication challenges. Therefore, this study compares the performance of Kevlar with an inexpensive and easy-to-use nylon fiber in stitching to alleviate delamination. Three laminates of unidirectional carbon fiber-epoxy composites were manufactured using vacuum assisted resin transfer molding process. One panel was stitched with Kevlar, one with nylon, and one unstitched. Mode I interlaminar fracture tests were carried out on specimens from the three composite laminates, and the results were compared. Fractographic analysis using optical and scanning electron microscope were conducted to reveal the differences between stitching with Kevlar and nylon on the internal microstructure of the composite with respect to the interlaminar fracture toughness values.

Comparison of CPW Fed Microstrip Patch Antennas with Varied Ground Structures for Fixed Satellite Applications

This paper draws a comparison between two microstrip patch antennas having different ground structures. The designs utilize 45 mm x 40 mm x 1.6 mm FR4 epoxy substrate (relative permittivity of 4.4 and dielectric loss tangent of 0.02) and CPW feeding technique. The design 1 uses conducting partial ground plates along the two sides of the radiating X’mas tree shaped patch. The design 2 utilizes an X’mas tree shaped slotted ground structure that features a circular radiating patch. A comparative analysis of results of both designs has been carried. The two designs are intended to serve the fixed satellite applications in X and Ku band respectively.

A Canadian Leaf Shaped Triple Band Patch Antenna with DGS for X and C-Band Applications

A shaped single feed microstrip antenna is realized for C-Band and X-Band applications. The frequency range of C-band and X-band varies from 4 to 8 Gigahertz and 8 to 12 Gigahertz. The antenna operates under three frequency bands, one under C band and two under X-band applications. Defect on the ground called DGS (Defected Ground Structure) is made to enhance the distinctiveness of the antenna parameters. The design consists of DGS provided to improve the antenna performance. The substrate material used is of the Flame Retardant grade-4 (FR4) epoxy having high mechanical and electrical strength. The design and analysis was done using the FEM (Finite Element Method) based Ansoft HFSS (High Frequency Structural Simulator) Version 12. For the resonant frequencies of 5.21, 9.17 and 10.45, a value of reflection coefficient obtained is of -39.0, -16.0 and -30.7 dB respectively. Other constraints of antenna such as bandwidth, gain, directivity and Voltage Standing Wave Ratio (VSWR) are also conferred.

Minimizing the Drilling-Induced Damage in Fiber Reinforced Polymeric Composites

Fiber reinforced polymeric (FRP) composites are finding wide-spread industrial applications because of their exceptionally high specific strength and specific modulus of elasticity. Nevertheless, it is very seldom to get ready-for-use components or products made of FRP composites. Secondary processing by machining, particularly drilling, is almost always required to make holes for fastening components together to produce assemblies. That creates problems since the FRP composites are neither homogeneous nor isotropic. Some of the problems that are encountered include the subsequent damage in the region around the drilled hole and the drilling – induced delamination of the layer of ply, that occurs both at the entrance and the exit planes of the work piece. Evidently, the functionality of the work piece would be detrimentally affected. The current work was carried out with the aim of eliminating or at least minimizing the work piece damage associated with drilling of FPR composites. Each test specimen involves a woven reinforced graphite fiber/epoxy composite having a thickness of 12.5 mm (0.5 inch). A large number of test specimens were subjected to drilling operations with different combinations of feed rates and cutting speeds. The drilling induced damage was taken as the absolute value of the difference between the drilled hole diameter and the nominal one taken as a percentage of the nominal diameter. The later was determined for each combination of feed rate and cutting speed, and a matrix comprising those values was established, where the columns indicate varying feed rate while and rows indicate varying cutting speeds. Next, the analysis of variance (ANOVA) approach was employed using Minitab software, in order to obtain the combination that would improve the drilling induced damage. Experimental results show that low feed rates coupled with low cutting speeds yielded the best results.

Parametric Study on Dynamic Analysis of Composite Laminated Plate

A laminated plate composite of graphite/epoxy has been analyzed dynamically in the present work by using a quadratic element (8-node diso-parametric), and by depending on 1st order shear deformation theory, every node in this element has 6-degrees of freedom (displacement in x, y, and z axis and twist about x, y, and z axis). The dynamic analysis in the present work covered parametric studies on a composite laminated plate (square plate) to determine its effect on the natural frequency of the plate. The parametric study is represented by set of changes (plate thickness, number of layers, support conditions, layer orientation), and the plates have been simulated by using ANSYS package 12. The boundary conditions considered in this study, at all four edges of the plate, are simply supported and fixed boundary condition. The results obtained from ANSYS program show that the natural frequency for both fixed and simply supported increases with increasing the number of layers, but this increase in the natural frequency for the first five modes will be neglected after 10 layers. And it is observed that the natural frequency of a composite laminated plate will change with the change of ply orientation, the natural frequency increases and it will be at maximum with angle 45 of ply for simply supported laminated plate, and maximum natural frequency will be with cross-ply (0/90) for fixed laminated composite plate. It is also observed that the natural frequency increase is approximately doubled when the thickness is doubled.

Effects of the Coagulation Bath and Reduction Process on SO2 Adsorption Capacity of Graphene Oxide Fiber

Sulfur dioxide (SO2) is a very toxic air pollutant gas and it causes the greenhouse effect, photochemical smog, and acid rain, which threaten human health severely. Thus, the capture of SO2 gas is very important for the environment. Graphene which is two-dimensional material has excellent mechanical, chemical, thermal properties, and many application areas such as energy storage devices, gas adsorption, sensing devices, and optical electronics. Further, graphene oxide (GO) is examined as a good adsorbent because of its important features such as functional groups (epoxy, carboxyl and hydroxyl) on the surface and layered structure. The SO2 adsorption properties of the fibers are usually investigated on carbon fibers. In this study, potential adsorption capacity of GO fibers was researched. GO dispersion was first obtained with Hummers’ method from graphite, and then GO fibers were obtained via wet spinning process. These fibers were converted into a disc shape, dried, and then subjected to SO2 gas adsorption test. The SO2 gas adsorption capacity of GO fiber discs was investigated in the fields of utilization of different coagulation baths and reduction by hydrazine hydrate. As coagulation baths, single and triple baths were used. In single bath, only ethanol and CaCl2 (calcium chloride) salt were added. In triple bath, each bath has a different concentration of water/ethanol and CaCl2 salt, and the disc obtained from triple bath has been called as reference disk. The fibers which were produced with single bath were flexible and rough, and the analyses show that they had higher SO2 adsorption capacity than triple bath fibers (reference disk). However, the reduction process did not increase the adsorption capacity, because the SEM images showed that the layers and uniform structure in the fiber form were damaged, and reduction decreased the functional groups which SO2 will be attached. Scanning Electron Microscopy (SEM), Fourier Transform Infrared Spectroscopy (FTIR), X-Ray Diffraction (XRD) analyzes were performed on the fibers and discs, and the effects on the results were interpreted. In the future applications of the study, it is aimed that subjects such as pH and additives will be examined.

Three Dimensional Finite Element Analysis of Functionally Graded Radiation Shielding Nanoengineered Sandwich Composites

In recent years, nanotechnology has played an important role in the design of an efficient radiation shielding polymeric composites. It is well known that, high loading of nanomaterials with radiation absorption properties can enhance the radiation attenuation efficiency of shielding structures. However, due to difficulties in dispersion of nanomaterials into polymer matrices, there has been a limitation in higher loading percentages of nanoparticles in the polymer matrix. Therefore, the objective of the present work is to provide a methodology to fabricate and then to characterize the functionally graded radiation shielding structures, which can provide an efficient radiation absorption property along with good structural integrity. Sandwich structures composed of Ultra High Molecular Weight Polyethylene (UHMWPE) fabric as face sheets and functionally graded epoxy nanocomposite as core material were fabricated. A method to fabricate a functionally graded core panel with controllable gradient dispersion of nanoparticles is discussed. In order to optimize the design of functionally graded sandwich composites and to analyze the stress distribution throughout the sandwich composite thickness, a finite element method was used. The sandwich panels were discretized using 3-Dimensional 8 nodded brick elements. Classical laminate analysis in conjunction with simplified micromechanics equations were used to obtain the properties of the face sheets. The presented finite element model would provide insight into deformation and damage mechanics of the functionally graded sandwich composites from the structural point of view.