Search results for: isomeric hydrogen bond
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1475

Search results for: isomeric hydrogen bond

965 Effect of Clinical Parameters on Strength of Reattached Tooth Fragment in Anterior Teeth: Systematic Review and Meta-Analysis

Authors: Neeraj Malhotra, Ramya Shenoy

Abstract:

Objective: To assess the effect of clinical parameters (bonding agent, preparation design & storage media) on the strength of reattached anterior tooth fragment. Methodology: This is a systematic review and meta-analysis for articles referred from MEDLINE, PUBMED, and GOOGLE SCHOLAR. The articles on tooth reattachment and clinical factors affecting fracture strength/bond strength/fracture resistance of the reattached tooth fragment in anterior teeth and published in English from 1999 to 2016 were included for final review. Results: Out of 120 shortlisted articles, 28 articles were included for the systematic review and meta-analysis based on 3 clinical parameters i.e. bonding agent, tooth preparation design & storage media. Forest plot & funnel plots were generated based on individual clinical parameter and their effect on strength of reattached anterior tooth fragment. Results based on analysis suggest combination of both conclusive evidence favoring the experimental group as well as in-conclusive evidence for individual parameter. Conclusion: There is limited evidence as there are fewer articles supporting each parameter in human teeth. Bonding agent had showed better outcome in selected studies.

Keywords: bonding agent, bond strength, fracture strength, preparation design, reattachment, storage media

Procedia PDF Downloads 178
964 Comparison of Acetylcholinesterase Reactivators Cytotoxicity with Their Structure

Authors: Lubica Muckova, Petr Jost, Jaroslav Pejchal, Daniel Jun

Abstract:

The development of acetylcholinesterase reactivators, i.e. antidotes against organophosphorus poisoning, is an important goal of defence research. The aim of this study was to compare cytotoxicity and chemical structure of 5 currently available (pralidoxime, trimedoxime, obidoxime, methoxime, and asoxime) and 4 newly developed compounds (K027, K074, K075, and K203). In oximes, there could be at least four important structural factors affecting their toxicity, including the number of oxime groups in the molecule, the position of oxime group(s) on pyridinium ring, the length of carbon linker, and the substitution by oxygen or insertion of the double bond into the connection chain. The cytotoxicity of tested substances was measured using colorimetric 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-tetrazolium bromide assay (MTT assay) in SH-SY5Y cell line. Toxicity was expressed as toxicological index IC₅₀. The tested compounds showed different cytotoxicity ranging from 1.5 to 27 mM. K027 was the least, and methoxime was the most toxic reactivator. The lowest toxicity was found in a monopyridinium reactivator and bispyridinium reactivators with simple 3C carbon linker. Shortening of connection chain length to 1C, incorporation of oxygen moiety into 3C compounds, elongation of carbon linker to 4C and insertion of a double bond into 4C substances increase AChE reactivators' cytotoxicity. Acknowledgements: This work was supported by a long-term organization development plan Medical Aspects of Weapons of Mass Destruction of the Faculty of Military Health Sciences, University of Defence.

Keywords: acetylcholinesterase, cytotoxicity, organophosphorus poisoning, reactivators of acetylcholinesterase

Procedia PDF Downloads 307
963 Polymeric Micelles Based on Block Copolymer α-Tocopherol Succinate-g-Carboxymethyl Chitosan for Tamoxifen Delivery

Authors: Sunil K. Jena, Sanjaya K. Samal, Mahesh Chand, Abhay T. Sangamwar

Abstract:

Tamoxifen (TMX) and its analogues are approved as a first line therapy for the treatment of estrogen receptor-positive tumors. However, clinical development of TMX has been hampered by its low bioavailability and severe hepatotoxicity. Herein, we attempt to design a new drug delivery vehicle that could enhance the pharmacokinetic performance of TMX. Initially, high-molecular weight carboxymethyl chitosan was hydrolyzed to low-molecular weight carboxymethyl chitosan (LMW CMC) with hydrogen peroxide under the catalysis of phosphotungstic acid. Amphiphilic block copolymers of LMW CMC were synthesized via amidation reaction between the carboxyl group of α-tocopherol succinate (TS) and an amine group of LMW CMC. These amphiphilic block copolymers were self-assembled to nanosize core-shell-structural micelles in the aqueous medium. The critical micelle concentration (CMC) decreased with the increasing substitution of TS on LMW CMC, which ranged from 1.58 × 10-6 to 7.94 × 10-8 g/mL. Maximum TMX loading up to 8.08 ± 0.98% was achieved with Cmc-TS4.5 (TMX/Cmc-TS4.5 with 1:8 weight ratio). Both blank and TMX-loaded polymeric micelles (TMX-PM) of Cmc-TS4.5 exhibits spherical shape with the particle size below 200 nm. TMX-PM has been found to be stable in the gastrointestinal conditions and released only 44.5% of the total drug content by the first 72 h in simulated gastric fluid (SGF), pH 1.2. However, the presence of pepsin does not significantly increased the TMX release in SGF, pH 1.2, released only about 46.2% by the first 72 h suggesting its inability to cleave the peptide bond. In contrast, the release of TMX from TMX-PM4.5 in SIF, pH 6.8 (without pancreatin) was slow and sustained, released only about 10.43% of the total drug content within the first 30 min and nearly about 12.41% by the first 72 h. The presence of pancreatin in SIF, pH 6.8 led to an improvement in drug release. About 28.09% of incorporated TMX was released in the presence of pancreatin in 72 h. A cytotoxicity study demonstrated that TMX-PM exhibited time-delayed cytotoxicity in human MCF-7 breast cancer cells. Pharmacokinetic studies on Sprague-Dawley rats revealed a remarkable increase in oral bioavailability (1.87-fold) with significant (p < 0.0001) enhancement in AUC0-72 h, t1/2 and MRT of TMX-PM4.5 than that of TMX-suspension. Thus, the results suggested that CMC-TS micelles are a promising carrier for TMX delivery.

Keywords: carboxymethyl chitosan, d-α-tocopherol succinate, pharmacokinetic, polymeric micelles, tamoxifen

Procedia PDF Downloads 329
962 Numerical Analysis of Real-Scale Polymer Electrolyte Fuel Cells with Cathode Metal Foam Design

Authors: Jaeseung Lee, Muhammad Faizan Chinannai, Mohamed Hassan Gundu, Hyunchul Ju

Abstract:

In this paper, we numerically investigated the effect of metal foams on a real scale 242.57cm2 (19.1 cm × 12.7 cm) polymer electrolyte membrane fuel cell (PEFCs) using a three-dimensional two-phase PEFC model to substantiate design approach for PEFCs using metal foam as the flow distributor. The simulations were conducted under the practical low humidity hydrogen, and air gases conditions in order to observe the detailed operation result in the PEFCs using the serpentine flow channel in the anode and metal foam design in the cathode. The three-dimensional contours of flow distribution in the channel, current density distribution in the membrane and hydrogen and oxygen concentration distribution are provided. The simulation results revealed that the use of highly porous and permeable metal foam can be beneficial to achieve a more uniform current density distribution and better hydration in the membrane under low inlet humidity conditions. This study offers basic directions to design channel for optimal water management of PEFCs.

Keywords: polymer electrolyte fuel cells, metal foam, real-scale, numerical model

Procedia PDF Downloads 239
961 Gravity and Geometric String Mechanics

Authors: Joe Price LeClair

Abstract:

Understanding the geometry of the universe using hydrogen as a representation of a balance point between energy and matter in motion while using the neutron to explain the stability in threes.

Keywords: gravity, geometric string mechanics, physics, theoretical physics

Procedia PDF Downloads 3
960 Comparison of Er:YAG Laser with Bur Prepared Cavities: A Systematic Review

Authors: Sarina Sahmeddini, Fahimeh Safarpour, Forough Pazhuheian

Abstract:

With the concepts of minimally invasive treatment and preventive dentistry gaining more and more recognition by dentists, there are many published clinical trials comparing the use of the erbium laser with traditional drilling for caries removal. However, the efficacy of the erbium laser is still controversial. The aim of this review study is to compare the effects of tooth preparation by laser irradiation and conventional preparation by bur to identify the best means for cavity preparation and reduction of recurrent caries. Randomized controlled trials, controlled clinical trials, and prospective, and retrospective cohort studies were included in this review. The eligibility criteria included studies in humans’ permanent teeth in which cavities were conducted in their cervical third and proximal surfaces. PubMed, Google scholar, and Scopus about Er:YAG laser and bur prepared cavities were carried out. The studies’ details were organized in four tables according to the groups: (1) Microleakage; (2) Morphological changes; (3) Microhardness; and (4) Bond strength. The initial search resulted in 134 articles, 12 studies published from 2012 up to March 2020 were included in this review. According to the risk of bias evaluation, all studies were classified as high quality. Clinical implications: Er:YAG lasers with the energy levels between 250 to 300 mJ can be proper alternatives to conventional burs, as minimal invasive instruments with no significant differences or better results in microleakage, microhardness, and bond strength compared with conventional burs. In conclusion, Er:YAG laser irradiations accompanied by phosphoric acid etching can reduce the chance of recurrent carries.

Keywords: lasers, drilling, caries, micro leakage

Procedia PDF Downloads 131
959 Normal Coordinate Analysis, Molecular Structure, Vibrational, Electronic Spectra, and NMR Investigation of 4-Amino-3-Phenyl-1H-1,2,4-Triazole-5(4H)-Thione by Ab Initio HF and DFT Method

Authors: Khaled Bahgat

Abstract:

In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

Procedia PDF Downloads 473
958 The Effect of the Addition of Additives on the Properties of Bisamide Organogels

Authors: Elmira Ghanbari, Jan Van Esch, Stephen J. Picken, Sahil Aggarwal

Abstract:

Organogels are formed by the assembly of low molecular weight gelators (LMWG) into fibrous structures. The assembly of these molecules into crystalline fibrous structures occurs as a result of reversible interactions such as π-stacking, hydrogen-bonding, and van der Waals interactions. Bisamide organogelators with two amide groups have been used as one of LMWGs which show efficient assembly behavior via hydrogen bonding for network formation, the formation of a crystalline network for solvent entrapment. In this study, different bisamide gelators with different lengths of alkyl chains have been added to the bisamide parent gels. The effect of the addition of bisamide additives on the gelation of bisamide gels is described. Investigation of the thermal properties of the gels by differential scanning calorimetry and dropping ball techniques indicated that the bisamide gels can be formed by the addition of a high concentration of the second bisamide components. The microstructure of the gels with different gelator components has been visualized with scanning electron microscopy (SEM) which has shown systematic woven, platelet-like, and a combination of those morphologies for different gels. Examining the addition of a range of bisamide additives with different structural characteristics than the parent bisamide gels has confirmed the effect of the molecular structure on the morphology of the bisamide gels and their final properties.

Keywords: bisamide organogelator additives, gel morphology, gel properties, self-assembly

Procedia PDF Downloads 201
957 The Effect of Metal-Organic Framework Pore Size to Hydrogen Generation of Ammonia Borane via Nanoconfinement

Authors: Jing-Yang Chung, Chi-Wei Liao, Jing Li, Bor Kae Chang, Cheng-Yu Wang

Abstract:

Chemical hydride ammonia borane (AB, NH3BH3) draws attentions to hydrogen energy researches for its high theoretical gravimetrical capacity (19.6 wt%). Nevertheless, the elevated AB decomposition temperatures (Td) and unwanted byproducts are main hurdles in practical application. It was reported that the byproducts and Td can be reduced with nanoconfinement technique, in which AB molecules are confined in porous materials, such as porous carbon, zeolite, metal-organic frameworks (MOFs), etc. Although nanoconfinement empirically shows effectiveness on hydrogen generation temperature reduction in AB, the theoretical mechanism is debatable. Low Td was reported in AB@IRMOF-1 (Zn4O(BDC)3, BDC = benzenedicarboxylate), where Zn atoms form closed metal clusters secondary building unit (SBU) with no exposed active sites. Other than nanosized hydride, it was also observed that catalyst addition facilitates AB decomposition in the composite of Li-catalyzed carbon CMK-3, MOF JUC-32-Y with exposed Y3+, etc. It is believed that nanosized AB is critical for lowering Td, while active sites eliminate byproducts. Nonetheless, some researchers claimed that it is the catalytic sites that are the critical factor to reduce Td, instead of the hydride size. The group physically ground AB with ZIF-8 (zeolitic imidazolate frameworks, (Zn(2-methylimidazolate)2)), and found similar reduced Td phenomenon, even though AB molecules were not ‘confined’ or forming nanoparticles by physical hand grinding. It shows the catalytic reaction, not nanoconfinement, leads to AB dehydrogenation promotion. In this research, we explored the possible criteria of hydrogen production temperature from nanoconfined AB in MOFs with different pore sizes and active sites. MOFs with metal SBU such as Zn (IRMOF), Zr (UiO), and Al (MIL-53), accompanying with various organic ligands (BDC and BPDC; BPDC = biphenyldicarboxylate) were modified with AB. Excess MOFs were used for AB size constrained in micropores estimated by revisiting Horvath-Kawazoe model. AB dissolved in methanol was added to MOFs crystalline with MOF pore volume to AB ratio 4:1, and the slurry was dried under vacuum to collect AB@MOF powders. With TPD-MS (temperature programmed desorption with mass spectroscopy), we observed Td was reduced with smaller MOF pores. For example, it was reduced from 100°C to 64°C when MOF micropore ~1 nm, while ~90°C with pore size up to 5 nm. The behavior of Td as a function of AB crystalline radius obeys thermodynamics when the Gibbs free energy of AB decomposition is zero, and no obvious correlation with metal type was observed. In conclusion, we discovered Td of AB is proportional to the reciprocal of MOF pore size, possibly stronger than the effect of active sites.

Keywords: ammonia borane, chemical hydride, metal-organic framework, nanoconfinement

Procedia PDF Downloads 186
956 Hybrid Materials on the Basis of Magnetite and Magnetite-Gold Nanoparticles for Biomedical Application

Authors: Mariia V. Efremova, Iana O. Tcareva, Anastasia D. Blokhina, Ivan S. Grebennikov, Anastasia S. Garanina, Maxim A. Abakumov, Yury I. Golovin, Alexander G. Savchenko, Alexander G. Majouga, Natalya L. Klyachko

Abstract:

During last decades magnetite nanoparticles (NPs) attract a deep interest of scientists due to their potential application in therapy and diagnostics. However, magnetite nanoparticles are toxic and non-stable in physiological conditions. To solve these problems, we decided to create two types of hybrid systems based on magnetite and gold which is inert and biocompatible: gold as a shell material (first type) and gold as separate NPs interfacially bond to magnetite NPs (second type). The synthesis of the first type hybrid nanoparticles was carried out as follows: Magnetite nanoparticles with an average diameter of 9±2 nm were obtained by co-precipitation of iron (II, III) chlorides then they were covered with gold shell by iterative reduction of hydrogen tetrachloroaurate with hydroxylamine hydrochloride. According to the TEM, ICP MS and EDX data, final nanoparticles had an average diameter of 31±4 nm and contained iron even after hydrochloric acid treatment. However, iron signals (K-line, 7,1 keV) were not localized so we can’t speak about one single magnetic core. Described nanoparticles covered with mercapto-PEG acid were non-toxic for human prostate cancer PC-3/ LNCaP cell lines (more than 90% survived cells as compared to control) and had high R2-relaxivity rates (>190 mМ-1s-1) that exceed the transverse relaxation rate of commercial MRI-contrasting agents. These nanoparticles were also used for chymotrypsin enzyme immobilization. The effect of alternating magnetic field on catalytic properties of chymotrypsin immobilized on magnetite nanoparticles, notably the slowdown of catalyzed reaction at the level of 35-40 % was found. The synthesis of the second type hybrid nanoparticles also involved two steps. Firstly, spherical gold nanoparticles with an average diameter of 9±2 nm were synthesized by the reduction of hydrogen tetrachloroaurate with oleylamine; secondly, they were used as seeds during magnetite synthesis by thermal decomposition of iron pentacarbonyl in octadecene. As a result, so-called dumbbell-like structures were obtained where magnetite (cubes with 25±6 nm diagonal) and gold nanoparticles were connected together pairwise. By HRTEM method (first time for this type of structure) an epitaxial growth of magnetite nanoparticles on gold surface with co-orientation of (111) planes was discovered. These nanoparticles were transferred into water by means of block-copolymer Pluronic F127 then loaded with anti-cancer drug doxorubicin and also PSMA-vector specific for LNCaP cell line. Obtained nanoparticles were found to have moderate toxicity for human prostate cancer cells and got into the intracellular space after 45 minutes of incubation (according to fluorescence microscopy data). These materials are also perspective from MRI point of view (R2-relaxivity rates >70 mМ-1s-1). Thereby, in this work magnetite-gold hybrid nanoparticles, which have a strong potential for biomedical application, particularly in targeted drug delivery and magnetic resonance imaging, were synthesized and characterized. That paves the way to the development of special medicine types – theranostics. The authors knowledge financial support from Ministry of Education and Science of the Russian Federation (14.607.21.0132, RFMEFI60715X0132). This work was also supported by Grant of Ministry of Education and Science of the Russian Federation К1-2014-022, Grant of Russian Scientific Foundation 14-13-00731 and MSU development program 5.13.

Keywords: drug delivery, magnetite-gold, MRI contrast agents, nanoparticles, toxicity

Procedia PDF Downloads 382
955 Catalytic Conversion of Methane into Benzene over CZO Promoted Mo/HZSM-5 for Methane Dehydroaromatization

Authors: Deepti Mishra, Arindam Modak, K. K. Pant, Xiu Song Zhao

Abstract:

The promotional effect of mixed ceria-zirconia oxides (CZO) over the Mo/HZSM-5 catalyst for methane dehydroaromatization (MDA) reaction was studied. The surface and structural properties of the synthesized catalyst were characterized using a range of spectroscopic and microscopic techniques, and the correlation between catalytic properties and its performance for MDA reaction is discussed. The impregnation of CZO solid solution on Mo/HZSM-5 was observed to give an excellent catalytic performance and improved benzene formation rate (4.5 μmol/gcat. s) as compared to the conventional Mo/HZSM-5 (3.1 μmol/gcat. s) catalyst. In addition, a significant reduction in coke formation was observed in the CZO-modified Mo/HZSM-5 catalyst. The prevailing comprehension for higher catalytic activity could be because of the redox properties of CZO deposited Mo/HZSM-5, which acts as a selective oxygen supplier and performs hydrogen combustion during the reaction, which is indirectly probed by O₂-TPD and H₂-TPR analysis. The selective hydrogen combustion prevents the over-oxidation of aromatic species formed during the reaction while the generated steam helps in reducing the amount of coke generated in the MDA reaction. Thus, the advantage of CZO incorporated Mo/HZSM-5 is manifested as it promotes the reaction equilibrium to shift towards the formation of benzene which is favourable for MDA reaction.

Keywords: Mo/HZSM-5, ceria-zirconia (CZO), in-situ combustion, methane dehydroaromatization

Procedia PDF Downloads 96
954 Forecast of Polyethylene Properties in the Gas Phase Polymerization Aided by Neural Network

Authors: Nasrin Bakhshizadeh, Ashkan Forootan

Abstract:

A major problem that affects the quality control of polymer in the industrial polymerization is the lack of suitable on-line measurement tools to evaluate the properties of the polymer such as melt and density indices. Controlling the polymerization in ordinary method is performed manually by taking samples, measuring the quality of polymer in the lab and registry of results. This method is highly time consuming and leads to producing large number of incompatible products. An online application for estimating melt index and density proposed in this study is a neural network based on the input-output data of the polyethylene production plant. Temperature, the level of reactors' bed, the intensity of ethylene mass flow, hydrogen and butene-1, the molar concentration of ethylene, hydrogen and butene-1 are used for the process to establish the neural model. The neural network is taught based on the actual operational data and back-propagation and Levenberg-Marquart techniques. The simulated results indicate that the neural network process model established with three layers (one hidden layer) for forecasting the density and the four layers for the melt index is able to successfully predict those quality properties.

Keywords: polyethylene, polymerization, density, melt index, neural network

Procedia PDF Downloads 144
953 Overview Studies of High Strength Self-Consolidating Concrete

Authors: Raya Harkouss, Bilal Hamad

Abstract:

Self-Consolidating Concrete (SCC) is considered as a relatively new technology created as an effective solution to problems associated with low quality consolidation. A SCC mix is defined as successful if it flows freely and cohesively without the intervention of mechanical compaction. The construction industry is showing high tendency to use SCC in many contemporary projects to benefit from the various advantages offered by this technology. At this point, a main question is raised regarding the effect of enhanced fluidity of SCC on the structural behavior of high strength self-consolidating reinforced concrete. A three phase research program was conducted at the American University of Beirut (AUB) to address this concern. The first two phases consisted of comparative studies conducted on concrete and mortar mixes prepared with second generation Sulphonated Naphtalene-based superplasticizer (SNF) or third generation Polycarboxylate Ethers-based superplasticizer (PCE). The third phase of the research program investigates and compares the structural performance of high strength reinforced concrete beam specimens prepared with two different generations of superplasticizers that formed the unique variable between the concrete mixes. The beams were designed to test and exhibit flexure, shear, or bond splitting failure. The outcomes of the experimental work revealed comparable resistance of beam specimens cast using self-compacting concrete and conventional vibrated concrete. The dissimilarities in the experimental values between the SCC and the control VC beams were minimal, leading to a conclusion, that the high consistency of SCC has little effect on the flexural, shear and bond strengths of concrete members.

Keywords: self-consolidating concrete (SCC), high-strength concrete, concrete admixtures, mechanical properties of hardened SCC, structural behavior of reinforced concrete beams

Procedia PDF Downloads 253
952 Devulcanization of Waste Rubber Tyre Utilizing Deep Eutectic Solvents and Ultrasonic Energy

Authors: Ricky Saputra, Rashmi Walvekar, Mohammad Khalid, Kaveh Shahbaz, Suganti Ramarad

Abstract:

This particular study of interest aims to study the effect of coupling ultrasonic treatment with eutectic solvents in devulcanization process of waste rubber tyre. Specifically, three different types of Deep Eutectic Solvents (DES) were utilized, namely ChCl:Urea (1:2), ChCl:ZnCl₂ (1:2) and ZnCl₂:urea (2:7) in which their physicochemical properties were analysed and proven to have permissible water content that is less than 3.0 wt%, degradation temperature below 200ᵒC and freezing point below 60ᵒC. The mass ratio of rubber to DES was varied from 1:20-1:40, sonicated for 1 hour at 37 kHz and heated at variable time of 5-30 min at 180ᵒC. Energy dispersive x-rays (EDX) results revealed that the first two DESs give the highest degree of sulphur removal at 74.44 and 76.69% respectively with optimum heating time at 15 minutes whereby if prolonged, reformation of crosslink network would be experienced. Such is supported by the evidence shown by both FTIR and FESEM results where di-sulfide peak reappears at 30 minutes and morphological structures from 15 to 30 minutes change from smooth with high voidage to rigid with low voidage respectively. Furthermore, TGA curve reveals similar phenomena whereby at 15 minutes thermal decomposition temperature is at the lowest due to the decrease of molecular weight as a result of sulphur removal but increases back at 30 minutes. Type of bond change was also analysed whereby it was found that only di-sulphide bond was cleaved and which indicates partial-devulcanization. Overall, the results show that DES has a great potential to be used as devulcanizing solvent.

Keywords: crosslink network, devulcanization, eutectic solvents, reformation, ultrasonic

Procedia PDF Downloads 173
951 Influence of Hydrogen Ion Concentration on the Production of Bio-Synthesized Nano-Silver

Authors: M.F. Elkady, Sahar Zaki, Desouky Abd-El-Haleem

Abstract:

Silver nanoparticles (AgNPs) are already widely prepared using different technologies. However, there are limited data on the effects of hydrogen ion concentration on nano-silver production. In this investigation, the impact of the pH reaction medium toward the particle size, agglomeration and the yield of the produced bio-synthesized silver were established. Quasi-spherical silver nanoparticles were synthesized through the biosynthesis green production process using the Egyptian E. coli bacterial strain 23N at different pH values. The formation of AgNPs has been confirmed with ultraviolet–visible spectra through identification of their characteristic peak at 410 nm. The quantitative production yield and the orientation planes of the produced nano-silver were examined using X-ray spectroscopy (EDS) and X-ray diffraction (XRD). Quantitative analyses indicated that the silver production yield was promoted at elevated pH regarded to increase the reduction rate of silver precursor through both chemical and biological processes. As a result, number of the nucleus and thus the size of the silver nanoparticles were tunable through changing pH of the reaction system. Accordingly, the morphological structure and size of the produced silver and its aggregates were determined using scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images. It was considered that the increment in pH value of the reaction media progress the aggregation of silver clusters. However, the presence of stain 23N biomass decreases the possibility of silver aggregation at the pH 7.

Keywords: silver nanoparticles, biosynthesis, reaction media pH, nano-silver characterization

Procedia PDF Downloads 371
950 Conformal Noble Metal High-Entropy Alloy Nanofilms by Atomic Layer Deposition for Enhanced Hydrogen Evolution Reaction/Oxygen Evolution Reaction Electrocatalysis Applications

Authors: Jing Lin, Zou Yiming, Goei Ronn, Li Yun, Amanda Ong Jiamin, Alfred Tok Iing Yoong

Abstract:

High-entropy alloy (HEA) coatings comprise multiple (five or more) principal elements that give superior mechanical, electrical, and thermal properties. However, the current synthesis methods of HEA coating still face huge challenges in facile and controllable preparation, as well as conformal integration, which seriously restricts their potential applications. Herein, we report a controllable synthesis of conformal quinary HEA coating consisting of noble metals (Rh, Ru, Ir, Pt, and Pd) by using the atomic layer deposition (ALD) with a post-annealing approach. This approach realizes low temperature (below 200 °C), precise control (nanoscale), and conformal synthesis (over complex substrates) of HEA coating. Furthermore, the resulting quinary HEA coating shows promising potential as a platform for catalysis, exhibiting substantially enhanced electrocatalytic hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) performances as compared to other noble metal-based structures such as single metal coating or multi-layered metal composites.

Keywords: high-entropy alloy, thin-film, catalysis, water splitting, atomic layer deposition

Procedia PDF Downloads 124
949 Influence of Cathodic Protection on High Strength, Pre-Stressed Corroded Tendons

Authors: Ibrahim R. Elomari, Fin O'Flaherty, Ibrahim R. Elomari, Paul Lambert

Abstract:

Cathodic protection (CP) is a technique commonly used to arrest corrosion of steel in infrastructure. However, it is not generally used on high strength, pre-stressed tendons due to the risk of hydrogen generation, leading to possible embrittlement. This paper investigates its use in such circumstances where the applied protection potential is varied to determine if CP can be safely employed on pre-stressed tendons. Plain steel tendons measuring 5.4 mm diameter were pre-stressed in timber moulds and embedded in sand/cement mortar, formulated to represent gunite. Two levels of pre-stressing were investigated (400MPa and 1200MPa). Pre-corrosion of 0% (control), 3% and 6% target loss of cross-sectional area was applied to replicate service conditions. Impressed current cathodic protection (ICCP) was then applied to the tendons at two levels of potential to identify any effect on strength. Instant-off values up to -950mV were used for normal protection with values of -1100mV or more negative to achieve overprotection. Following the ICCP phase, the tendons were removed from the mortar, cleaned and weighed to confirm actual percentage of corrosion. Tensile tests were then conducted on the tendons. The preliminary results show the influence of normal levels and overprotection of CP on the ultimate strength of the tendons.

Keywords: pre-stressed concrete, corrosion, cathodic protection, hydrogen embrittlement

Procedia PDF Downloads 266
948 Effect of Non-Regulated pH on the Dynamics of Dark Fermentative Biohydrogen Production with Suspended and Immobilized Cell Culture

Authors: Joelle Penniston, E. B. Gueguim-Kana

Abstract:

Biohydrogen has been identified as a promising alternative to the use of non-renewable fossil reserves, owing to its sustainability and non-polluting nature. pH is considered as a key parameter in fermentative biohydrogen production processes, due to its effect on the hydrogenase activity, metabolic activity as well as substrate hydrolysis. The present study assesses the influence of regulating pH on dark fermentative biohydrogen production. Four experimental hydrogen production schemes were evaluated. Two were implemented using suspended cells under regulated pH growth conditions (Sus_R) and suspended and non-regulated pH (Sus_N). The two others regimes consisted of alginate immobilized cells under pH regulated growth conditions (Imm_R) and immobilized and non-pH regulated conditions (Imm_N). All experiments were carried out at 37.5°C with glucose as sole source of carbon. Sus_R showed a lag time of 5 hours and a peak hydrogen fraction of 36% and a glucose degradation of 37%, compared to Sus_N which showed a peak hydrogen fraction of 44% and complete glucose degradation. Both suspended culture systems showed a higher peak biohydrogen fraction compared to the immobilized cell system. Imm_R experiments showed a lag phase of 8 hours, a peak biohydrogen fraction of 35%, while Imm_N showed a lag phase of 5 hours, a peak biohydrogen fraction of 22%. 100% glucose degradation was observed in both pH regulated and non-regulated processes. This study showed that biohydrogen production in batch mode with suspended cells in a non-regulated pH environment results in a partial degradation of substrate, with lower yield. This scheme has been the culture mode of choice for most reported studies in biohydrogen research. The relatively lower slope in pH trend of the non-regulated pH experiment with immobilized cells (Imm_N) compared to Sus_N revealed that that immobilized systems have a better buffering capacity compared to suspended systems, which allows for the extended production of biohydrogen even under non-regulated pH conditions. However, alginate immobilized cultures in flask systems showed some drawbacks associated to high rate of gas production that leads to increased buoyancy of the immobilization beads. This ultimately impedes the release of gas out of the flask.

Keywords: biohydrogen, sustainability, suspended, immobilized

Procedia PDF Downloads 342
947 Biophysical Characterization of Archaeal Cyclophilin Like Chaperone Protein

Authors: Vineeta Kaushik, Manisha Goel

Abstract:

Chaperones are proteins that help other proteins fold correctly, and are found in all domains of life i.e., prokaryotes, eukaryotes and archaea. Various comparative genomic studies have suggested that the archaeal protein folding machinery appears to be highly similar to that found in eukaryotes. In case of protein folding; slow rotation of peptide prolyl-imide bond is often the rate limiting step. Formation of the prolyl-imide bond during the folding of a protein requires the assistance of other proteins, termed as peptide prolyl cis-trans isomerases (PPIases). Cyclophilins constitute the class of peptide prolyl isomerases with a wide range of biological function like protein folding, signaling and chaperoning. Most of the cyclophilins exhibit PPIase enzymatic activity and play active role in substrate protein folding which classifies them as a category of molecular chaperones. Till date, there is not very much data available in the literature on archaeal cyclophilins. We aim to compare the structural and biochemical features of the cyclophilin protein from within the three domains to elucidate the features affecting their stability and enzyme activity. In the present study, we carry out in-silico analysis of the cyclophilin proteins to predict their conserved residues, sites under positive selection and compare these proteins to their bacterial and eukaryotic counterparts to predict functional divergence. We also aim to clone and express these proteins in heterologous system and study their biophysical characteristics in detail using techniques like CD and fluorescence spectroscopy. Overall we aim to understand the features contributing to the folding, stability and dynamics of the archaeal cyclophilin proteins.

Keywords: biophysical characterization, x-ray crystallography, chaperone-like activity, cyclophilin, PPIase activity

Procedia PDF Downloads 213
946 Nitrate Photoremoval in Water Using Nanocatalysts Based on Ag / Pt over TiO2

Authors: Ana M. Antolín, Sandra Contreras, Francesc Medina, Didier Tichit

Abstract:

Introduction: High levels of nitrates (> 50 ppm NO3-) in drinking water are potentially risky to human health. In the recent years, the trend of nitrate concentration in groundwater is rising in the EU and other countries. Conventional catalytic nitrate reduction processes into N2 and H2O lead to some toxic intermediates and by-products, such as NO2-, NH4+, and NOx gases. Alternatively, photocatalytic nitrate removal using solar irradiation and heterogeneous catalysts is a very promising and ecofriendly technique. It has been scarcely performed and more research on highly efficient catalysts is still needed. In this work, different nanocatalysts supported on Aeroxide Titania P25 (P25) have been prepared varying: 0.5-4 % wt. Ag); Pt (2, 4 % wt.); Pt precursor (H2PtCl6/K2PtCl6); and impregnation order of both metals. Pt was chosen in order to increase the selectivity to N2 and decrease that to NO2-. Catalysts were characterized by nitrogen physisorption, X-Ray diffraction, UV-visible spectroscopy, TEM and X Ray-Photoelectron Spectroscopy. The aim was to determine the influence of the composition and the preparation method of the catalysts on the conversion and selectivity in the nitrate reduction, as well as going through an overall and better understanding of the process. Nanocatalysts synthesis: For the mono and bimetallic catalysts preparation, wise-drop wetness impregnation of the precursors (AgNO3, H2PtCl6, K2PtCl6) followed by a reduction step (NaBH4) was used to obtain the metal colloids. Results and conclusions: Denitration experiments were performed in a 350 mL PTFE batch reactor under inert standard operational conditions, ultraviolet irradiations (λ=254 nm (UV-C); λ=365 nm (UV-A)), and presence/absence of hydrogen gas as a reducing agent, contrary to most studies using oxalic or formic acid. Samples were analyzed by Ionic Chromatography. Blank experiments using respectively P25 (dark conditions), hydrogen only and UV irradiations without hydrogen demonstrated a clear influence of the presence of hydrogen on nitrate reduction. Also, they demonstrated that UV irradiation increased the selectivity to N2. Interestingly, the best activity was obtained under ultraviolet lamps, especially at a closer wavelength to visible light irradiation (λ = 365 nm) and H2. 2% Ag/P25 leaded to the highest NO3- conversion among the monometallic catalysts. However, nitrite quantities have to be diminished. On the other hand, practically no nitrate conversion was observed with the monometallics based on Pt/P25. Therefore, the amount of 2% Ag was chosen for the bimetallic catalysts. Regarding the bimetallic catalysts, it is observed that the metal impregnation order, amount and Pt precursor highly affects the results. Higher selectivity to the desirable N2 gas is obtained when Pt was firstly added, especially with K2PtCl6 as Pt precursor. This suggests that when Pt is secondly added, it covers the Ag particles, which are the most active in this reaction. It could be concluded that Ag allows the nitrate reduction step to nitrite, and Pt the nitrite reduction step toward the desirable N2 gas.

Keywords: heterogeneous catalysis, hydrogenation, nanocatalyst, nitrate removal, photocatalysis

Procedia PDF Downloads 272
945 Growth of Multi-Layered Graphene Using Organic Solvent-PMMA Film as the Carbon Source under Low Temperature Conditions

Authors: Alaa Y. Ali, Natalie P. Holmes, John Holdsworth, Warwick Belcher, Paul Dastoor, Xiaojing Zhou

Abstract:

Multi-layered graphene has been produced under low temperature chemical vapour deposition (CVD) growth conditions by utilizing an organic solvent and polymer film source. Poly(methylmethacrylate) (PMMA) was dissolved in chlorobenzene solvent and used as a drop-cast film carbon source on a quartz slide. A source temperature (Tsource) of 180 °C provided sufficient carbon to grow graphene, as identified by Raman spectroscopy, on clean copper foil catalytic surfaces.  Systematic variation of hydrogen gas (H2) flow rate from 25 standard cubic centimeters per minute (sccm) to 100 sccm and CVD temperature (Tgrowth) from 400 to 800 °C, yielded graphene films of varying quality as characterized by Raman spectroscopy. The optimal graphene growth parameters were found to occur with a hydrogen flow rate of 75 sccm sweeping the 180 °C source carbon past the Cu foil at 600 °C for 1 min. The deposition at 600 °C with a H2 flow rate of 75 sccm yielded a 2D band peak with ~53.4 cm-1 FWHM and a relative intensity ratio of the G to 2D bands (IG/I2D) of 0.21. This recipe fabricated a few layers of good quality graphene.

Keywords: graphene, chemical vapor deposition, carbon source, low temperature growth

Procedia PDF Downloads 165
944 Optimization of Sequential Thermophilic Bio-Hydrogen/Methane Production from Mono-Ethylene Glycol via Anaerobic Digestion: Impact of Inoculum to Substrate Ratio and N/P Ratio

Authors: Ahmed Elreedy, Ahmed Tawfik

Abstract:

This investigation aims to assess the effect of inoculum to substrate ratio (ISR) and nitrogen to phosphorous balance on simultaneous biohydrogen and methane production from anaerobic decomposition of mono-ethylene glycol (MEG). Different ISRs were applied in the range between 2.65 and 13.23 gVSS/gCOD, whereas the tested N/P ratios were changed from 4.6 to 8.5; both under thermophilic conditions (55°C). The maximum obtained methane and hydrogen yields (MY and HY) of 151.86±10.8 and 22.27±1.1 mL/gCODinitial were recorded at ISRs of 5.29 and 3.78 gVSS/gCOD, respectively. Unlikely, the ammonification process, in terms of net ammonia produced, was found to be ISR and COD/N ratio dependent, reaching its peak value of 515.5±31.05 mgNH4-N/L at ISR and COD/N ratio of 13.23 gVSS/gCOD and 11.56. The optimum HY was enhanced by more than 1.45-fold with declining N/P ratio from 8.5 to 4.6; whereas, the MY was improved (1.6-fold), while increasing N/P ratio from 4.6 to 5.5 with no significant impact at N/P ratio of 8.5. The results obtained revealed that the methane production was strongly influenced by initial ammonia, compared to initial phosphate. Likewise, the generation of ammonia was markedly deteriorated from 535.25±41.5 to 238.33±17.6 mgNH4-N/L with increasing N/P ratio from 4.6 to 8.5. The kinetic study using Modified Gompertz equation was successfully fitted to the experimental outputs (R2 > 0.9761).

Keywords: mono-ethylene glycol, biohydrogen and methane, inoculum to substrate ratio, nitrogen to phosphorous balance, ammonification

Procedia PDF Downloads 381
943 Use of Low-Cost Hydrated Hydrogen Sulphate-Based Protic Ionic Liquids for Extraction of Cellulose-Rich Materials from Common Wheat (Triticum Aestivum) Straw

Authors: Chris Miskelly, Eoin Cunningham, Beatrice Smyth, John. D. Holbrey, Gosia Swadzba-Kwasny, Emily L. Byrne, Yoan Delavoux, Mantian Li.

Abstract:

Recently, the use of ionic liquids (ILs) for the preparation of lignocellulose derived cellulosic materials as alternatives to petrochemical feedstocks has been the focus of considerable research interest. While the technical viability of IL-based lignocellulose treatment methodologies has been well established, the high cost of reagents inhibits commercial feasibility. This work aimed to assess the technoeconomic viability of the preparation of cellulose rich materials (CRMs) using protic ionic liquids (PILs) synthesized from low cost alkylamines and sulphuric acid. For this purpose, the tertiary alkylamines, triethylamine, and dimethylbutylamine were selected. Bulk scale production cost of the synthesized PILs, triethylammonium hydrogen sulphate and dimetheylbutylammonium hydrogen sulphate, was reported as $0.78 kg-1 to $1.24 kg-1. CRMs were prepared through the treatment of common wheat (Triticum aestivum) straw with these PILs. By controlling treatment parameters, CRMs with a cellulose content of ≥ 80 wt% were prepared. This was achieved using a T. aestivum straw to PIL loading ratio of 1:15 w/w, a treatment duration of 180 minutes, and ethanol as a cellulose antisolvent. Infrared spectra data and decreased onset degradation temperature of CRMs (ΔTONSET ~ 70 °C) suggested the formation of cellulose sulphate esters during treatment. Chemical derivatisation can aid the dispersion of prepared CRMs in non-polar polymer/ composite matrices, but act as a barrier to thermal processing at temperatures above 150 °C. It was also shown that treatment increased the crystallinity of CRMs (ΔCrI ~ 40 %) without altering the native crystalline structure or crystallite size (~ 2.6 nm) of cellulose; peaks associated with the cellulose I crystalline planes (110), (200), and (004) were observed at Bragg angles 16.0 °, 22.5 ° and 35.0 ° respectively. This highlighted the inability of assessed PILs to dissolve crystalline cellulose and was attributed to the high acidity (pKa ~ - 1.92 to - 6.42) of sulphuric acid derived anions. Electron micrographs revealed that the stratified multilayer tissue structure of untreated T. aestivum straw was significantly modified during treatment. T. aestivum straw particles were disassembled during treatment, with prepared CRMs adopting a golden-brown film-like appearance. This work demonstrated the degradation of non-cellulosic fractions of lignocellulose without dissolution of cellulose. It is the first to report on the derivatisation of cellulose during treatment with protic hydrogen sulphate ionic liquids, and the potential implications of this with reference to biopolymer feedstock preparation.

Keywords: cellulose, extraction, protic ionic liquids, esterification, thermal stability, waste valorisation, biopolymer feedstock

Procedia PDF Downloads 36
942 PPB-Level H₂ Gas-Sensor Based on Porous Ni-MOF Derived NiO@CuO Nanoflowers for Superior Sensing Performance

Authors: Shah Sufaid, Hussain Shahid, Tianyan You, Liu Guiwu, Qiao Guanjun

Abstract:

Nickel oxide (NiO) is an optimal material for precise detection of hydrogen (H₂) gas due to its high catalytic activity and low resistivity. However, the gas response kinetics of H₂ gas molecules with the surface of NiO concurrence limitation imposed by its solid structure, leading to a diminished gas response value and slow electron-hole transport. Herein, NiO@CuO NFs with porous sharp-tip and nanospheres morphology were successfully synthesized by using a metal-organic framework (MOFs) as a precursor. The fabricated porous 2 wt% NiO@CuO NFs present outstanding selectivity towards H₂ gas, including a high sensitivity of a response value (170 to 20 ppm at 150 °C) higher than that of porous Ni-MOF (6), low detection limit (300 ppb) with a notable response (21), short response and recovery times at (300 ppb, 40/63 s and 20 ppm, 100/167 s), exceptional long-term stability and repeatability. Furthermore, an understanding of NiO@CuO sensor functioning in an actual environment has been obtained by using the impact of relative humidity as well. The boosted hydrogen sensing properties may be attributed due to synergistic effects of numerous facts including p-p heterojunction at the interface between NiO and CuO nanoflowers. Particularly, a porous Ni-MOF structure combined with the chemical sensitization effect of NiO with the rough surface of CuO nanosphere, are examined. This research presents an effective method for development of Ni-MOF derived metal oxide semiconductor (MOS) heterostructures with rigorous morphology and composition, suitable for gas sensing application.

Keywords: NiO@CuO NFs, metal organic framework, porous structure, H₂, gas sensing

Procedia PDF Downloads 44
941 Kinetic Study of Municipal Plastic Waste

Authors: Laura Salvia Diaz Silvarrey, Anh Phan

Abstract:

Municipal Plastic Waste (MPW) comprises a mixture of thermoplastics such as high and low density polyethylene (HDPE and LDPE), polypropylene (PP), polystyrene (PS) and polyethylene terephthalate (PET). Recycling rate of these plastics is low, e.g. only 27% in 2013. The remains were incinerated or disposed in landfills. As MPW generation increases approximately 5% per annum, MPW management technologies have to be developed to comply with legislation . Pyrolysis, thermochemical decomposition, provides an excellent alternative to convert MPW into valuable resources like fuels and chemicals. Most studies on waste plastic kinetics only focused on HDPE and LDPE with a simple assumption of first order decomposition, which is not the real reaction mechanism. The aim of this study was to develop a kinetic study for each of the polymers in the MPW mixture using thermogravimetric analysis (TGA) over a range of heating rates (5, 10, 20 and 40°C/min) in N2 atmosphere and sample size of 1 – 4mm. A model-free kinetic method was applied to quantify the activation energy at each level of conversion. Kissinger–Akahira–Sunose (KAS) and Flynn–Wall–Ozawa (FWO) equations jointly with Master Plots confirmed that the activation energy was not constant along all the reaction for all the five plastic studied, showing that MPW decomposed through a complex mechanism and not by first-order kinetics. Master plots confirmed that MPW decomposed following a random scission mechanism at conversions above 40%. According to the random scission mechanism, different radicals are formed along the backbone producing the cleavage of bonds by chain scission into molecules of different lengths. The cleavage of bonds during random scission follows first-order kinetics and it is related with the conversion. When a bond is broken one part of the initial molecule becomes an unsaturated one and the other a terminal free radical. The latter can react with hydrogen from and adjacent carbon releasing another free radical and a saturated molecule or reacting with another free radical and forming an alkane. Not every time a bonds is broken a molecule is evaporated. At early stages of the reaction (conversion and temperature below 40% and 300°C), most products are not short enough to evaporate. Only at higher degrees of conversion most of cleavage of bonds releases molecules small enough to evaporate.

Keywords: kinetic, municipal plastic waste, pyrolysis, random scission

Procedia PDF Downloads 354
940 Application of Nitric Acid Modified Cocos nucifera, Pennisetum glaucum and Sorghum bicolor Activated Carbon for Adsorption of H₂S Gas

Authors: Z. N. Ali, O. A. Babatunde, S. Garba, H. M. S. Haruna

Abstract:

The potency of modified and unmodified activated carbons prepared from shells of Cocos nucifera (coconut shell), straws of Pennisetum glaucum (millet) and Sorghum bicolor (sorghum) for adsorption of hydrogen sulphide gas were investigated using an adsorption apparatus (stainless steel cylinder) at constant temperature (ambient temperature). The adsorption equilibria states were obtained when the pressure indicated on the pressure gauge remained constant. After modification with nitric acid, results of the scanning electron microscopy of the unmodified and modified activated carbons showed that HNO3 greatly improved the formation of micropores and mesopores on the activated carbon surface. The adsorption of H2S gas was found to be highest in modified Cocos nucifera activated carbon with maximum monolayer coverage of 28.17 mg/g, and the adsorption processes were both physical and chemical with the physical process being predominant. The adsorption data were well fitted into the Langmuir isotherm model with the adsorption capacities of the activated carbons in the order modified Cocos nucifera > modified Pennisetum glaucum > modified Sorghum bicolor > unmodified Cocos nucifera > unmodified Pennisetum glaucum > unmodified Sorghum bicolour.

Keywords: activated carbon adsorption, hydrogen sulphide, nitric acid, modification, stainless steel cylinder

Procedia PDF Downloads 138
939 Molecular Insights into the 5α-Reductase Inhibitors: Quantitative Structure Activity Relationship, Pre-Absorption, Distribution, Metabolism, and Excretion and Docking Studies

Authors: Richa Dhingra, Monika, Manav Malhotra, Tilak Raj Bhardwaj, Neelima Dhingra

Abstract:

5-Alpha-reductases (5AR), a membrane bound, NADPH dependent enzyme and convert male hormone testosterone (T) into more potent androgen dihydrotestosterone (DHT). DHT is the required for the development and function of male sex organs, but its overproduction has been found to be associated with physiological conditions like Benign Prostatic Hyperplasia (BPH). Thus the inhibition of 5ARs could be a key target for the treatment of BPH. In present study, 2D and 3D Quantitative Structure Activity Relationship (QSAR) pharmacophore models have been generated for 5AR based on known inhibitory concentration (IC₅₀) values with extensive validations. The four featured 2D pharmacophore based PLS model correlated the topological interactions (–OH group connected with one single bond) (SsOHE-index); semi-empirical (Quadrupole2) and physicochemical descriptors (Mol. wt, Bromines Count, Chlorines Count) with 5AR inhibitory activity, and has the highest correlation coefficient (r² = 0.98, q² =0.84; F = 57.87, pred r² = 0.88). Internal and external validation was carried out using test and proposed set of compounds. The contribution plot of electrostatic field effects and steric interactions generated by 3D-QSAR showed interesting results in terms of internal and external predictability. The well validated 2D Partial Least Squares (PLS) and 3D k-nearest neighbour (kNN) models were used to search novel 5AR inhibitors with different chemical scaffold. To gain more insights into the molecular mechanism of action of these steroidal derivatives, molecular docking and in silico absorption, distribution, metabolism, and excretion (ADME) studies were also performed. Studies have revealed the hydrophobic and hydrogen bonding of the ligand with residues Alanine (ALA) 63A, Threonine (THR) 60A, and Arginine (ARG) 456A of 4AT0 protein at the hinge region. The results of QSAR, molecular docking, in silico ADME studies provide guideline and mechanistic scope for the identification of more potent 5-Alpha-reductase inhibitors (5ARI).

Keywords: 5α-reductase inhibitor, benign prostatic hyperplasia, ligands, molecular docking, QSAR

Procedia PDF Downloads 163
938 Direct Oxidation Synthesis for a Dual-Layer Silver/Silver Orthophosphate with Controllable Tetrahedral Structure as an Active Photoanode for Solar-Driven Photoelectrochemical Water Splitting

Authors: Wen Cai Ng, Saman Ilankoon, Meng Nan Chong

Abstract:

The vast increase in global energy demand, coupled with the growing concerns on environmental issues, has triggered the search for cleaner alternative energy sources. In view of this, the photoelectrochemical (PEC) water splitting offers a sustainable hydrogen (H2) production route that only requires solar energy, water, and PEC system operating in an ambient environment. However, the current advancement of PEC water splitting technologies is still far from the commercialization benchmark indicated by the solar-to-H2 (STH) efficiency of at least 10 %. This is largely due to the shortcomings of photoelectrodes used in the PEC system, such as the rapid recombination of photogenerated charge carriers and limited photo-responsiveness in the visible-light spectrum. Silver orthophosphate (Ag3PO4) possesses many desirable intrinsic properties for the fabrication into photoanode used in PEC systems, such as narrow bandgap of 2.4 eV and low valence band (VB) position. Hence, in this study, a highly efficient Ag3PO4-based photoanode was synthesized and characterized. The surface of the Ag foil substrate was directly oxidized to fabricate a top layer composed of {111}-bound Ag3PO4 tetrahedrons layer with a porous structure, forming the dual-layer Ag/Ag3PO4 photoanode. Furthermore, the key synthesis parameters were systematically investigated by varying the concentration ratio of capping agent-to-precursor (R), the volume ratio of hydrogen peroxide (H2O2)-to-water, and reaction period. Results showed that the optimized dual-layer Ag/Ag3PO4 photoanode achieved a photocurrent density as high as 4.19 mA/cm2 at 1 V vs. Ag/AgCl for the R-value of 4, the volume ratio of H2O2-to-water of 3:5 and 20 h reaction period. The current work provides a solid foundation for further nanoarchitecture modification strategies on Ag3PO4-based photoanodes for more efficient PEC water splitting applications. This piece of information needs to be backed up by evidence; therefore, you need to provide a reference. As the abstract should be self-contained, all information requiring a reference should be removed. This is a fact known to the area of research, and not necessarily required a reference to support.

Keywords: solar-to-hydrogen fuel, photoelectrochemical water splitting, photoelectrode, silver orthophosphate

Procedia PDF Downloads 121
937 Molecular Simulation Study on the Catalytic Role of Silicon-Doped Graphene in Carbon Dioxide Hydrogenation

Authors: Wilmer Esteban Vallejo Narváez, Serguei Fomine

Abstract:

The theoretical investigation of Si-doped graphene nanoflakes (NFs) was conducted to understand their catalytic impact on CO₂ reduction using molecular hydrogen at the Density Functional Theory (DFT) level. The introduction of silicon by substituting carbon induces defects in the NF structure, resulting in a polyradical ground state. This silicon defect significantly boosts reactivity towards substrates, making Si-doped graphene NFs more catalytically active in CO₂ reduction to formic acid compared to silicene. Notably, Si-doped graphene demonstrates a preference for formic acid over carbon monoxide, mirroring the behavior of silicene. Furthermore, investigations into formic acid-to-formaldehyde and formaldehyde-to-methanol conversions reveal instances where Si-doped graphene outperforms silicene in terms of efficacy. In the final reduction step, the methanol-to-methane reaction unfolds in four stages, with the rate-determining step involving hydrogen transfer from silicon to methyl. Notably, the activation energy for this step is lower in Si-doped graphene compared to silicene. Consequently, Si-doped graphene NFs emerge as superior catalysts with lower activation energies overall. Remarkably, throughout these catalytic processes, Si-doped graphene maintains environmental stability, further highlighting its enhanced catalytic activity without compromising graphene's inherent stability.

Keywords: silicon-doped graphene, CO₂ reduction, DFT, catalysis

Procedia PDF Downloads 53
936 Influence of Driving Strategy on Power and Fuel Consumption of Lightweight PEM Fuel Cell Vehicle Powertrain

Authors: Suhadiyana Hanapi, Alhassan Salami Tijani, W. A. N Wan Mohamed

Abstract:

In this paper, a prototype PEM fuel cell vehicle integrated with a 1 kW air-blowing proton exchange membrane fuel cell (PEMFC) stack as a main power sources has been developed for a lightweight cruising vehicle. The test vehicle is equipped with a PEM fuel cell system that provides electric power to a brushed DC motor. This vehicle was designed to compete with industrial lightweight vehicle with the target of consuming least amount of energy and high performance. Individual variations in driving style have a significant impact on vehicle energy efficiency and it is well established from the literature. The primary aim of this study was to assesses the power and fuel consumption of a hydrogen fuel cell vehicle operating at three difference driving technique (i.e. 25 km/h constant speed, 22-28 km/h speed range, 20-30 km/h speed range). The goal is to develop the best driving strategy to maximize performance and minimize fuel consumption for the vehicle system. The relationship between power demand and hydrogen consumption has also been discussed. All the techniques can be evaluated and compared on broadly similar terms. Automatic intelligent controller for driving prototype fuel cell vehicle on different obstacle while maintaining all systems at maximum efficiency was used. The result showed that 25 km/h constant speed was identified for optimal driving with less fuel consumption.

Keywords: prototype fuel cell electric vehicles, energy efficient, control/driving technique, fuel economy

Procedia PDF Downloads 441