Search results for: molecular hydrogen adsorption

Authors: M. Nasrullah, Siti Norsita, Lakhveer Singh, A. W. Zulrisam, Mimi Sakinah

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The purposes of this study were to investigate the effects of polyaluminum chloride (PAC) and hydrogen peroxide on COD removal by electrocoagulation. The current density was varied between 30-80 mA cm−2, polyaluminum chloride (1-3 g L-1) as coagulant aid and 1 and 2 percent of hydrogen peroxide as an oxidizing agent. It has been shown that 86.67% of COD was removed by the iron electrode in 180 min while 81.11% of COD was removed by the aluminum electrode in 210 min which indicate that iron was more effective than aluminum. As much as 88.25% COD was removed by using 80 mA cm−2 as compared to 72.86% by using 30 mA cm−2 in 240 min. When PAC and H2O2 increased, the percent of COD removal was increasing as well. The highest removal efficiency of 95.08% was achieved by adding 2% of H2O2 in addition of 3 g L−1 PAC. The general results demonstrate that electrocoagulation is very efficient and able to achieve more than 70% COD removal in 180 min at current density 30-80 mAcm-2 depending on the concentration of H2O2 and coagulant aid.

Keywords: electrocaogulation, palm oil mill effluent, hydrogen peroxide, polialuminum chloride, chemical oxygen demand

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Authors: Badr Eddine Lebrouhi, Melissa Lopez Viveros, Silvia De Los Santos, Kolthoum Missaoui, Pamela Ramirez Vidal

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Since the Paris Climate Agreement, numerous countries, including France, have committed to achieving carbon neutrality by 2050 by enhancing renewable energy capacity and decarbonizing various sectors, including aviation. In this way, the Occitanie region aspires to become a renewable energy pioneer and has focused on Toulouse's Blagnac airport—a prominent hub characterized by high-energy demands. As part of a holistic strategy to reduce the airport's energy dependency, green hydrogen has emerged as a promising alternative fuel, offering the potential to significantly enhance aviation's environmental sustainability. This study assesses the technical and economic aspects of green hydrogen production, particularly its potential to replace fossil kerosene in aviation at Toulouse-Blagnac airport. It analyzes future liquid hydrogen fuel demand, calculates energy requirements for electrolysis and liquefaction, considers diverse renewable energy scenarios, and assesses the Levelized Cost of Hydrogen (LCOH) for economic viability. The research also projects LCOH evolution from 2023 to 2050, offering a comprehensive view of green hydrogen's feasibility as a sustainable aviation fuel, aligning with the region's renewable energy and sustainable aviation objectives.

Keywords: Toulouse-Blagnac Airport, green hydrogen, aviation decarbonization, electrolysis, renewable energy, technical-economic feasibility

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Authors: M. Wajahat, M. Shoaib, A. Waheed

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As a result of increase in world energy demand as well as the demand for heating, refrigeration and air conditioning, energy engineers are now more inclined towards the renewable energy especially solar based thermal driven refrigeration and air conditioning systems. This research is emphasized on solar assisted adsorption refrigeration system to provide comfort conditions for a building in Islamabad. The adsorption chiller can be driven by low grade heat at low temperature range (50 -80 °C) which is lower than that required for generator in absorption refrigeration system which may be furnished with the help of common flat plate solar collectors (FPC). The aim is to offset the total energy required for building’s heating and cooling demand by using FPC’s thus reducing dependency on primary energy source hence saving energy. TRNSYS is a dynamic modeling and simulation tool which can be utilized to simulate the working of a complete solar based adsorption chiller to meet the desired cooling and heating demand during summer and winter seasons, respectively. Modeling and detailed parametric analysis of the whole system is to be carried out to determine the optimal system configuration keeping in view various design constraints. Main focus of the study is on solar thermal loop of the adsorption chiller to reduce the contribution from the auxiliary devices.

Keywords: flat plate collector, energy saving, solar assisted adsorption chiller, TRNSYS

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Authors: Fatimah Al-Hayazi, Ehteram. A. Noor, Aisha H. Moubaraki

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The inhibitive effect of Securigera securidaca seed extract (SSE) on mild steel corrosion in 1 M HCl solution has been studied by weight loss and electrochemical techniques at four different temperatures. All techniques studied provided data that the studied extract does well at all temperatures, and its inhibitory action increases with increasing its concentration. SEM images indicate thin-film formation on mild steel when corroded in solutions containing 1 g L-1 of inhibitor either at low or high temperatures. The polarization studies showed that SSE acts as an anodic inhibitor. Both polarization and impedance techniques show an acceleration behaviour for SSE at concentrations ≤ 0.1 g L-1 at all temperatures. At concentrations ≥ 0.1 g L-1, the efficiency of SSE is dramatically increased with increasing concentration, and its value does not change appreciably with increasing temperature. It was found that all adsorption data obeyed Temkin adsorption isotherm. Kinetic activation and thermodynamic adsorption parameters are evaluated and discussed. The results revealed an endothermic corrosion process with an associative activation mechanism, while a comprehensive adsorption mechanism for SSE on mild steel surfaces is suggested, in which both physical and chemical adsorption are involved in the adsorption process. A good correlation between inhibitor constituents and their inhibitory action was obtained.

Keywords: corrosion, inhibition of steel, hydrochloric acid, thermodynamic study

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Authors: Mohsen Azarmjoo, Yasaman Azarmjoo, Zahra Alikhani Koopaei

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The increasing global population and continued growth in energy consumption underscore the need for renewable and sustainable energy sources more than ever. Soil batteries are a method for generating electrical energy by using recycled materials. Recycled materials include galvanized and copper sheets and recycled tires. Additionally, hydrogen, being a clean and efficient fuel, has the potential to replace fossil fuels. Consequently, hydrogen production from water presents a sustainable solution for energy supply. By utilizing aged materials, hydrogen production becomes more cost-effective and environmentally friendly. This article focuses on energy-deprived agricultural lands, explaining how soil batteries and hydrogen can provide the necessary energy for agricultural equipment, such as irrigation, lighting, greenhouse ventilation, and heating. The article explores the benefits of utilizing this method, emphasizing its potential to reduce environmental pollution through the use of recyclable materials. It is worth mentioning that these technologies face challenges, but their progress toward achieving zero-energy consumer standards positions them as promising future technologies for electricity generation. This article provides detailed insights into emerging technologies using a constructed case study involving soil batteries and a hydrogen fuel production device.

Keywords: electricity generation, soil batteries, tires, hydrogen, heat supply, water, aged materials, recycling, agricultural lands

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Authors: Turin Datta, Kisor K. Sahu

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Structural materials used in today’s oil and gas exploration and drilling of both onshore and offshore oil and gas wells must possess superior tensile properties, excellent resistance to corrosive degradation that includes general, localized (pitting and crevice) and environment assisted cracking such as stress corrosion cracking and hydrogen embrittlement. The High Pressure and High Temperature (HPHT) wells are typically operated at temperature and pressure that can exceed 300-3500F and 10,000psi (69MPa) respectively which necessitates the use of exotic materials in these exotic sources of natural resources. This research investigation is focussed on the evaluation of tensile properties and corrosion behavior of AISI 4140 High-Strength Low Alloy Steel (HSLA) possessing tempered martensitic microstructure and Duplex 2205 Stainless Steel (DSS) having austenitic and ferritic phase. The selection of this two alloys are primarily based on economic considerations as 4140 HSLA is cheaper when compared to DSS 2205. Due to the harsh aggressive chemical species encountered in deep oil and gas wells like chloride ions (Cl-), carbon dioxide (CO2), hydrogen sulphide (H2S) along with other mineral organic acids, DSS 2205, having a dual-phase microstructure can mitigate the degradation resulting from the presence of both chloride ions (Cl-) and hydrogen simultaneously. Tensile properties evaluation indicates a ductile failure of DSS 2205 whereas 4140 HSLA exhibit quasi-cleavage fracture due to the phenomenon of ‘tempered martensitic embrittlement’. From the potentiodynamic polarization testing, it is observed that DSS 2205 has higher corrosion resistance than 4140 HSLA; the former exhibits passivity signifying resistance to localized corrosion while the latter exhibits active dissolution in all the environmental parameters space that was tested. From the Scanning Electron Microscopy (SEM) evaluation, it is understood that stable pits appear in DSS 2205 only when the temperature exceeds the critical pitting temperature (CPT). SEM observation of the corroded 4140 HSLA specimen tested in aqueous 3.5 wt.% NaCl solution reveals intergranular cracking which appears due to the adsorption and diffusion of hydrogen during polarization, thus, causing hydrogen-induced cracking/hydrogen embrittlement. General corrosion testing of DSS 2205 in acidic brine (pH~3.0) solution at ambient temperature using coupons indicate no weight loss even after three months whereas the corrosion rate of AISI 4140 HSLA is significantly higher after one month of testing.

Keywords: DSS 2205, polarization, pitting, SEM

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Authors: Kiurski S. Jelena, Ranogajec G. Jonjaua, Kecić S. Vesna, Oros B. Ivana

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The present study investigates the effectiveness of newly designed clayey pellets (fired clay pellets diameter sizes of 5 and 8 mm, and unfired clay pellets with the diameter size of 15 mm) as the beds in the column adsorption process. The adsorption experiments in the batch mode were performed before the column experiment with the purpose to determine the order of adsorbent package in the column which was to be designed in the investigation. The column experiment was performed by using a known mass of the clayey beds and the volume of the waste printing developer, which was purified. The column was filled in the following order: fired clay pellets of the diameter size of 5 mm, fired clay pellets of the diameter size of 8 mm, and unfired clay pellets of the diameter size of 15 mm. The selected order of the adsorbents showed a high removal efficiency for zinc (97.8%) and copper (81.5%) ions. These efficiencies were better than those in the case of the already existing mode adsorption. The obtained experimental data present a good basis for the selection of an appropriate column fill, but further testing is necessary in order to obtain more accurate results.

Keywords: clay materials, fix bed adsorption column, metal ions, printing developer

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Authors: A. Aslihan Gokaltun, Martin L. Yarmush, Ayse Asatekin, O. Berk Usta

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Poly(dimethylsiloxane) (PDMS) is one of the most widely used materials in the fabrication of microfluidic devices. It is easily patterned and can replicate features down to nanometers. Its flexibility, gas permeability that allows oxygenation, and low cost also drive its wide adoption. However, a major drawback of PDMS is its hydrophobicity and fast hydrophobic recovery after surface hydrophilization. This results in significant non-specific adsorption of proteins as well as small hydrophobic molecules such as therapeutic drugs limiting the utility of PDMS in biomedical microfluidic circuitry. While silicon, glass, and thermoplastics have been used, they come with problems of their own such as rigidity, high cost, and special tooling needs, which limit their use to a smaller user base. Many strategies to alleviate these common problems with PDMS are lack of general practical applicability, or have limited shelf lives in terms of the modifications they achieve. This restricts large scale implementation and adoption by industrial and research communities. Accordingly, we aim to tailor biocompatible PDMS surfaces by developing a simple and one step bulk modification approach with novel smart materials to reduce non-specific molecular adsorption and to stabilize long-term cell analysis with PDMS substrates. Smart polymers that blended with PDMS during device manufacture, spontaneously segregate to surfaces when in contact with aqueous solutions and create a < 1 nm layer that reduces non-specific adsorption of organic and biomolecules. Our methods are fully compatible with existing PDMS device manufacture protocols without any additional processing steps. We have demonstrated that our modified PDMS microfluidic system is effective at blocking the adsorption of proteins while retaining the viability of primary rat hepatocytes and preserving the biocompatibility, oxygen permeability, and transparency of the material. We expect this work will enable the development of fouling-resistant biomedical materials from microfluidics to hospital surfaces and tubing.

Keywords: cell culture, microfluidics, non-specific protein adsorption, PDMS, smart polymers

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Authors: Sony, Ashok N. Bhaskarwar

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Production of hydrogen from a renewable raw material without any co-synthesis of harmful greenhouse gases is the current need for sustainable energy solutions. The sulfur-iodine (SI) thermochemical cycle, using intermediate chemicals, is an efficient process for producing hydrogen at a much lower temperature than that required for the direct splitting of water. No net byproduct forms in the cycle. Hydrogen iodide (HI) decomposition is a crucial reaction in this cycle, as the product, hydrogen, forms only in this step. It is an endothermic, reversible, and equilibrium-limited reaction. The theoretical equilibrium conversion at 550°C is just a meagre of 24%. There is a growing interest, therefore, in enhancing the HI conversion to near-equilibrium values at lower reaction temperatures and by possibly improving the rate. The reaction is relatively slow without a catalyst, and hence catalytic decomposition of HI has gained much significance. Bi-metallic Ni-Co, Ni-Mn, Co-Mn, and tri-metallic Ni-Co-Mn catalysts over zirconia support were tested for HI decomposition reaction. The catalysts were synthesized via a sol-gel process wherein Ni was 3wt% in all the samples, and Co and Mn had equal weight ratios in the Co-Mn catalyst. Powdered X-ray diffraction and Brunauer-Emmett-Teller surface area characterizations indicated the polycrystalline nature and well-developed mesoporous structure of all the samples. The experiments were performed in a vertical laboratory-scale packed bed reactor made of quartz, and HI (55 wt%) was fed along with nitrogen at a WHSV of 12.9 hr⁻¹. Blank experiments at 500°C for HI decomposition suggested conversion of less than 5%. The activities of all the different catalysts were checked at 550°C, and the highest conversion of 23.9% was obtained with the tri-metallic 3Ni-Co-Mn-ZrO₂ catalyst. The decreasing order of the performance of catalysts could be expressed as: 3Ni-Co-Mn-ZrO₂ > 3Ni-2Co-ZrO₂ > 3Ni-2Mn-ZrO₂ > 2.5Co-2.5Mn-ZrO₂. The tri-metallic catalyst remained active till 360 mins at 550°C without any observable drop in its activity/stability. Among the explored catalyst compositions, the tri-metallic catalyst certainly has a better performance for HI conversion when compared to the bi-metallic ones. Owing to their low costs and ease of preparation, these trimetallic catalysts could be used for large-scale hydrogen production.

Keywords: sulfur-iodine cycle, hydrogen production, hydrogen iodide decomposition, bi-, and tri-metallic catalysts

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Authors: Manal A. Mohsen, Ahmed Tawfik

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Hydrogen production from cake wastewater by anaerobic dark fermentation via upflow anaerobic staged reactor (UASR) was investigated in this study. The reactor was continuously operated for four months at constant hydraulic retention time (HRT) of 21.57 hr, PH value of 6 ± 0.6, temperature of 21.1°C, and organic loading rate of 2.43 gCOD/l.d. The hydrogen production was 5.7 l H₂/d and the hydrogen yield was 134.8 ml H₂ /g COD_removed. The system showed an overall removal efficiency of TCOD, TBOD, TSS, TKN, and Carbohydrates of 40 ± 13%, 59 ± 18%, 84 ± 17%, 28 ± 27%, and 85 ± 15% respectively during the long term operation period. Based on the available results, the system is not sufficient for the effective treatment of cake wastewater, and the effluent quality of UASR is not complying for discharge into sewerage network, therefore a post treatment is needed (not covered in this study).

Keywords: cake wastewater industry, chemical oxygen demand (COD), hydrogen production, up-flow anaerobic staged reactor (UASR)

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Authors: H. Mokaddem, D. Miroud, N. Azouaou, F. Si-Ahmed, Z. Sadaoui

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The synthesis and characterization of activated carbon from local lignocellulosic precursor (Algerian alfa) was carried out for the removal of cationic dyes from aqueous solutions. The effect of the production variables such as impregnation chemical agents, impregnation ratio, activation temperature and activation time were investigated. Carbon obtained using the optimum conditions (CaCl2/ 1:1/ 500°C/2H) was characterized by various analytical techniques scanning electron microscopy (SEM), infrared spectroscopic analysis (FTIR) and zero-point-of-charge (pHpzc). Adsorption tests of methylene blue on the optimal activated carbon were conducted. The effects of contact time, amount of adsorbent, initial dye concentration and pH were studied. The adsorption equilibrium examined using Langmuir, Freundlich, Temkin and Redlich–Peterson models reveals that the Langmuir model is most appropriate to describe the adsorption process. The kinetics of MB sorption onto activated carbon follows the pseudo-second order rate expression. The examination of the thermodynamic analysis indicates that the adsorption process is spontaneous (ΔG ° < 0) and endothermic (ΔH ° > 0), the positive value of the standard entropy shows the affinity between the activated carbon and the dye. The present study showed that the produced optimal activated carbon prepared from Algerian alfa is an effective low-cost adsorbent and can be employed as alternative to commercial activated carbon for removal of MB dye from aqueous solution.

Keywords: activated carbon, adsorption, cationic dyes, Algerian alfa

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Authors: El-Sadek H. Nour El-deen, K. Harby

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Energy saving and environment friendly applications are turning out to be one of the most important topics nowadays. In this work, a simulation analysis using TRNSYS software has been carried out to study the benefit of employing a solar adsorption cooling system under the climatic conditions of Al-Minya city, Egypt. A theoretical model was carried out on a two bed adsorption cooling system employing granular activated carbon-HFC-404A as working pair. Temporal and averaged history of solar collector, adsorbent beds, evaporator and condenser has been shown. System performance in terms of daily average cooling capacity and average coefficient of performance around the year has been investigated. The results showed that maximum yearly average coefficient of performance (COP) and cooling capacity are about 0.26 and 8 kW respectively. The maximum value of the both average cooling capacity and COP cyclic is directly proportional to the maximum solar radiation. The system performance was found to be increased with the average ambient temperature. Finally, the proposed solar powered adsorption cooling systems can be used effectively under Al-Minya climatic conditions.

Keywords: adsorption, cooling, Egypt, environment, solar energy

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Authors: Pham-Thi Huong, Byeong-Kyu Lee, Chi-Hyeon Lee, Jitae Kim

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In this study synthesized Cu-nano-zeolite was evaluated for its potential use in CO2 capture. The specific surface area of Cu-nano zeolite was measured as 869.32 m2/g with a pore size of 3.86 nm. The adsorption capacity of CO2 by Cu-nano zeolite was decreased with increasing temperature. The identified adsorption capacity of CO2 by Cu-nano zeolite was 7.16 mmol/g at a temperature of 20 oC and at pressure of 1 atm. The adoption selectivity of CO2 over N2 strongly depend on the temperature and the highest selectivity by Cu-nano zeolite was 50.71 at 20 oC. From analysis of regeneration characteristics of CO2 loaded adsorbent, the percentage removal of CO2 was maintained at more than 78.2 % even after 10 cycles of adsorption-desorption. Based on these result, the Cu-nano zeolite can be used as an effective and economical adsorbent for CO2 capture.

Keywords: CO2 capture, selectivity, Cu-nano zeolite, regeneration.

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Authors: Ambrish Singh

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The corrosion inhibition performance of pyran (AP) and benzimidazole (BI) derivatives on J55 steel in 3.5% NaCl solution saturated with CO₂ was investigated by electrochemical, weight loss, surface characterization, and theoretical studies. The electrochemical studies included electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), electrochemical frequency modulation (EFM), and electrochemical frequency modulation trend (EFMT). Surface characterization was done using contact angle, scanning electron microscopy (SEM), and atomic force microscopy (AFM) techniques. DFT and molecular dynamics (MD) studies were done using Gaussian and Materials Studio softwares. All the studies suggested the good inhibition by the synthesized inhibitors on J55 steel in 3.5% NaCl solution saturated with CO₂ due to the formation of a protective film on the surface. Molecular dynamic simulation was applied to search for the most stable configuration and adsorption energies for the interaction of the inhibitors with Fe (110) surface.

Keywords: corrosion, inhibitor, EFM, AFM, DFT, MD

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Authors: Selvam Noyel Victoria, Kavita Yadav, Manivannan Ramachandran

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The extract of Tagetes erecta (marigold flower) was used as a green corrosion inhibitor for mild steel (MS) in nitric acid medium. The weight loss measurements were performed to understand the inhibition mechanism. The effect of temperature on the behaviour of mild steel corrosion without and with inhibitor was studied. The temperature studies revealed that the activation energy increased from 12 kJ/mol to 28.8 kJ/mol with the addition of 500 ppm inhibitor concentration. The thermodynamic analysis and the adsorption isotherm studies revealed that the molecules of inhibitor show physical adsorption on the surface of mild steel. Based on weight loss measurements, adsorption of the inhibitor on the surface of mild steel follows Langmuir isotherm.

Keywords: Tagetes erecta, corrosion, adsorption, inhibitor

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Authors: Ahmed Farghali, Heba Amar, Mohamed Khedr

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NiAl-Layered Double Hydroxide (NiAl-LDH), one of anionic functional layered materials, has been prepared by a simple co-precipitation process. X-ray diffraction patterns confirm the formation of the desired compounds of NiAl hydroxide single phase and the crystallite size was found to be about 4.6 nm. The morphology of the prepared samples was investigated using scanning electron microscopy and the layered structure was appeared under the transmission electron microscope. The thermal stability and the function groups of NiAl-LDH were investigated using thermal gravimetric analysis (TGA) and Fourier transform infrared (FTIR) respectively. NiAl-LDH was investigated as a photo-catalyst for the degradation of some toxic dyes such as toluidine blue and bromopyrogallol red. It shows good catalytic efficiency in visible light and even in dark. For the first time NiAl-LDH was used for hydrogen storage application. NiAl-LDH samples were exposed to 20 bar applied hydrogen pressure at room temperature, 100 and -193 oC. NiAl-LDH samples appear to have feasible hydrogen storage capacity. It was capable to adsorb 0.1wt% at room temperature, 0.15 wt% at 100oC and storage capacity reached 0.3 wt% at -193 oC.

Keywords: NiAl-LDH, preparation, characterization, photo-catalysis, hydrogen storage

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Authors: Mandana Amiri, Sima Nouhi, Yashar Azizan-Kalandaragh

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Silver nanostructures have been successfully fabricated by using electrodeposition method onto indium-tin-oxide (ITO) substrate. Scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS) and ultraviolet-visible spectroscopy (UV-Vis) techniques were employed for characterization of silver nanostructures. The results show nanostructures with different morphology and electrochemical properties can be obtained by various the deposition potentials and times. Electrochemical behavior of the nanostructures has been studied by using cyclic voltammetry. Silver nanostructures exhibits good electrocatalytic activity towards the reduction of H₂O₂. The presented electrode can be employed as sensing element for hydrogen peroxide.

Keywords: electrochemical sensor, electrodeposition, hydrogen peroxide, silver nanostructures

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Authors: Maryam Hamlehdar, Guillermo A. Narsilio

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To enhance the feasibility of utilising geothermal hot sedimentary aquifers (HSAs) for clean hydrogen production, one approach is the implementation of solar-integrated geothermal energy systems. This detailed modelling study conducts a thermo-economic assessment of an advanced Organic Rankine Cycle (ORC)-based hydrogen production system that uses low-temperature geothermal reservoirs, with a specific focus on hot sedimentary aquifers (HSAs) over a 30-year period. In the proposed hybrid system, solar-thermal energy is used to raise the water temperature extracted from the geothermal production well. This temperature increase leads to a higher steam output, powering the turbine and subsequently enhancing the electricity output for running the electrolyser. Thermodynamic modeling of a parabolic trough solar (PTS) collector is developed and integrated with modeling for a geothermal-based configuration. This configuration includes a closed regenerator cycle (CRC), proton exchange membrane (PEM) electrolyser, and thermoelectric generator (TEG). Following this, the study investigates the impact of solar energy use on the temperature enhancement of the geothermal reservoir. It assesses the resulting consequences on the lifecycle performance of the hydrogen production system in comparison with a standalone geothermal system. The results indicate that, with the appropriate solar collector area, a combined solar-geothermal hydrogen production system outperforms a standalone geothermal system in both cost and rate of production. These findings underscore a solar-assisted geothermal hybrid system holds the potential to generate lower-cost hydrogen with enhanced efficiency, thereby boosting the appeal of numerous low to medium-temperature geothermal sources for hydrogen production.

Keywords: clean hydrogen production, integrated solar-geothermal, low-temperature geothermal energy, numerical modelling

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Ahmet Aslan, Safiye Meric Acikel, Raziye Hilal Senay, Sinan Akgol

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Different chemical substances and too much water are used during leather production. Therefore, the waste water load of the leather industry is harmful to the environment. One of the pollution sources is the production of leather coloring process is a further need to focus on the removal of dye waste waters subject. These water-soluble dyes have a small organic molecular size. Besides the environmental hazards, these dyes cannot be underestimated, they also have harmful effects on human health. In this study, poly(hydroxyethyl methacrylate-glycidyl methacrylate) p(HEMA-GMA) hydrogel membranes were synthesized by UV polymerization method. The hydrogel synthesized is modified with imino diacetic acid (IDA) and then chelated with Cr (III) ions. The chelating capacity of the membranes was determined according to the time, pH and concentration parameters. Dynamic swelling test, elemental analysis, ninhydrin analysis and adsorption, desorption and reusability performances of membranes were also determined.

Keywords: adsorption, dye, leather, p(HEMA-GMA)-IDA

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Authors: Adel Belayadi, Ahmed Mougari, Boualem Bourahla

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Molecular junctions are currently considered a promising style in the miniaturization of electronic devices. In this contribution, we provide a tight-binding model to investigate the quantum transport properties across-molecular junctions sandwiched between 2D-graphene nanoribbons in the zigzag direction. We investigate, in particular, the effect of embedded atoms such as Gold and Silicon across the molecular junction. The results exhibit a resonance behavior in terms of incident Fermi levels, depending on the molecular junction type. Additionally, the transport properties under a perpendicular magnetic field exhibit an oscillation for the transmittance versus the magnetic field strength.

Keywords: molecular junction, 2D-graphene nanoribbons, quantum transport properties, magnetic field

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Authors: Riham Hazzaa , Mohamed Hussien Abd El Megid

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Dyes are toxic and cause severe problems to aquatic environment. The use of agricultural solid wastes is considered as low-cost and eco-friendly adsorbents for removing dyes from waste water. Date palm fibre, an abundant agricultural by-product in Egypt was used to prepare activated carbon by physical activation method. This study investigates the use of date palm fiber (DPF) and activated carbon (DPFAC) for the removal of a basic dye, methylene blue (MB) from simulated waste water. The effects of temperature, pH of solution, initial dye (concentration, adsorbent dosage and contact time were studied. The experimental equilibrium adsorption data were analyzed by Langmuir, Freundlich, Temkin, Dubinin, Radushkevich and Harkins–Jura isotherms. Adsorption kinetics data were modeled using the pseudo-first and pseudo-second order and Elvoich equations. The mechanism of the adsorption process was determined from the intraparticle diffusion model. The results revealed that as the initial dye concentration , amount of adsorbent and temperature increased, the percentage of dye removal increased. The optimum pH required for maximum removal was found to be 6. The adsorption of methylene blue dye was better described by the pseudo-second-order equation. Results indicated that DPFAC and DPF could be an alternative for more costly adsorbents used for dye removal.

Keywords: adsorption, basic dye, palm fiber, activated carbon

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Authors: Jung-Hwan Oh, Rajesh Kumar, Il-Kwon Oh

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Porous graphene has extensive potential applications in variety of fields such as hydrogen storage, CO oxidation, gas separation, supercapacitors, fuel cells, nanoelectronics, oil adsorption, and so on. However, the generation of some carbon atoms vacancies for precise small holes have been not extensively studied to prevent the agglomerates of graphene sheets and to obtain porous graphene with high surface area. Recently, many research efforts have been presented to develop physical and chemical synthetic approaches for porous graphene. But physical method has very high cost of manufacture and chemical method consumes so many hours for porous graphene. Herein, we propose a porous graphene contained holes with atomic scale precision by embedding metal nano-particles through microwave irradiation for hydrogen storage and CO oxidation multi- functionalities. This proposed synthetic method is appropriate for fast and convenient production of three dimensional nanostructures, which have nanoholes on the graphene surface in consequence of microwave irradiation. The metal nanoparticles are dispersed quickly on the graphene surface and generated uniform nanoholes on the graphene nanosheets. The morphological and structural characterization of the porous graphene were examined by scanning electron microscopy (SEM), transmission scanning electron microscopy (TEM) and RAMAN spectroscopy, respectively. The metal nanoparticle-embedded porous graphene exhibits a microporous volume of 2.586cm3g-1 with an average pore radius of 0.75 nm. HR-TEM analysis was carried out to further characterize the microstructures. By investigating the RAMAN spectra, we can understand the structural changes of graphene. The results of this work demonstrate a possibility to produce a new class of porous graphene. Furthermore, the newly acquired knowledge for the diffusion into graphene can provide useful guidance for the development of the growth of nanostructure.

Keywords: CO oxidation, hydrogen storage, nanocomposites, porous graphene

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Authors: S. N. Hussain, H. M. A. Asghar, H. Sattar, E. P. L. Roberts

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Arvia™ introduced a novel technology consisting of adsorption followed by electrochemical regeneration with a graphite intercalation compound adsorbent that takes place in a single unit. The adsorbed species may lead to the formation of intermediate by-products products due to incomplete mineralization during electrochemical regeneration. Therefore, the investigation of breakdown products due to incomplete oxidation is of great concern regarding the commercial applications of this process. In the present paper, the formation of the chlorinated breakdown products during continuous process of adsorption and electrochemical regeneration based on a graphite intercalation compound adsorbent has been investigated.

Keywords: GIC, adsorption, electrochemical regeneration, chlorphenols

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Authors: Aderonke A. Okoya, Oluwaseun A. Somoye, Omotayo S. Amuda, Ifeanyi E. Ofoezie

Abstract:

This study assessed the efficiency of Hydroxyapatite Powder (HAP) in the removal of dyes in wastewater in comparison with Commercial Activated Carbon (CAC). This was with a view to developing cost effective method that could be more environment friendly. The HAP and CAC were used as adsorbent while Indigo dye was used as the adsorbate. The batch adsorption experiment was carried out by varying initial concentrations of the indigo dye, contact time and adsorbent dosage. Adsorption efficiency was classified by adsorption Isotherms using Langmuir, Freundlich and D-R isotherm models. Physicochemical parameters of a textile industry wastewater were determined before and after treatment with the adsorbents. The results from the batch experiments showed that at initial concentration of 125 mg/L of adsorbate in simulated wastewater, 0.9276 ± 0.004618 mg/g and 3.121 ± 0.006928 mg/g of indigo adsorbed per unit time (qt) of HAP and CAC respectively. The ratio of HAP to CAC required for the removal of indigo dye in simulated wastewater was 2:1. The isotherm model of the simulated wastewater fitted well to Freundlich model, the adsorption intensity (1/n) presented 1.399 and 0.564 for HAP and CAC, respectively. This revealed that the HAP had weaker bond than the electrostatic interactions which were present in CAC. The values of some physicochemical parameters (acidity, COD, Cr, Cd) of textile wastewater when treated with HAP decreased. The study concluded that HAP, an environment-friendly adsorbent, could be effectively used to remove dye from textile industrial wastewater with added advantage of being regenerated.

Keywords: adsorption isotherm, commercial activated carbon, hydroxyapatite powder, indigo dye, textile wastewater

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Authors: Hakim Aguedal, Abdelkader Iddou, Abdallah Aziz, Djillali Reda Merouani, Ferhat Bensaleh, Saleh Bensadek

Abstract:

The textile industry produces high amount of colored effluent each year. The management or treatment of these discharges depends on the applied techniques. Adsorption is one of wastewater treatment techniques destined to treat this kind of pollution, and the performance and efficiency predominantly depend on the nature of the adsorbent used. Therefore, scientific research is directed towards the development of new materials using different physical and chemical treatments to improve their adsorption capacities. In the same perspective, we looked at the effect of the heat treatment on the effectiveness of diatomite, which is found in abundance in Algeria. The textile dye Orange Bezaktiv (SRL-150) which is used as organic pollutants in this study is provided by the textile company SOITEXHAM in Oran city (west Algeria). The effect of different physicochemical parameters on the adsorption of SRL-150 on natural and modified diatomite is studied, and the results of the kinetics and adsorption isotherms were modeled.

Keywords: wastewater treatment, diatomite, adsorption, dye pollution, kinetic, isotherm

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Authors: L. Khalfa, M. Bagane, M. L. Cervera, S. Najjar

Abstract:

The aim of this work is to present a low cost adsorbent for removing toxic heavy metals from aqueous solutions. Therefore, we are interested to investigate the efficiency of natural clay minerals collected from south Tunisia and their modified form using sulfuric acid in the removal of toxic metal ions: Zn(II) and Pb(II) from synthetic waste water solutions. The obtained results indicate that metal uptake is pH-dependent and maximum removal was detected to occur at pH 6. Adsorption equilibrium is very rapid and it was achieved after 90 min for both metal ions studied. The kinetics results show that the pseudo-second-order model describes the adsorption and the intraparticle diffusion models are the limiting step. The treatment of natural clay with sulfuric acid creates more active sites and increases the surface area, so it showed an increase of the adsorbed quantities of lead and zinc in single and binary systems. The competitive adsorption study showed that the uptake of lead was inhibited in the presence of 10 mg/L of zinc. An antagonistic binary adsorption mechanism was observed. These results revealed that clay is an effective natural material for removing lead and zinc in single and binary systems from aqueous solution.

Keywords: heavy metal, activated clay, kinetic study, competitive adsorption, modeling

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Authors: Amina Ramdani, Abdelkader Kadeche, Zoubida Taleb, Safia Taleb

Abstract:

The aim of this present study is to evaluate the adsorption capacity of a dye, Malachite green, on a local Algerian montmorillonite clay mineral (raw, purified and Cr-pillared). Various parameters influencing the dye adsorption process ie contact time, adsorbent dose, initial concentration of dye, pH of the solution and temperature. Cr pillared clay has been obtained with a better surface character than purified and natural clay. An increase in basal spacing from 12.45 Å (Mont-Na) to 22.88 Å (Mont-PLCr), surface area from 67 m2 /g (Mont-Na) to 102 m2 /g (Mont-PLCr). The experimental results show that the dye adsorption kinetic were fast: 5 min for Cr-pillared clay mineral, and 30 min for raw and purified clay mineral (RC and Mont-Na). The removal efficiency on Mont-PLCr (98.64%) is greater than that of Mont-Na (86.20%) and RC (82.09%). The acidity and basicity of the medium considerably affect the adsorption of the dye. It attained its maximum at pH 4.8. The equilibrium and kinetic data were found to fit well the Langmuir model and the pseudo-second-order model.

Keywords: Dye removal, pillared clay, isotherm, kinetic

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Authors: Marcia Silva, Jayme Kolarik, Brennon Garthwait, William Lee, Hai-Feng Zhang

Abstract:

Adsorption of lead by a natural porous material was studied to establish a baseline for the removal of heavy metals from drinking and waste water. Samples were examined under different conditions such as solution pH, solution concentration, solution temperature, and exposure time. New materials with potentially enhanced adsorption properties were developed by functionalizing the surface of the natural porous material to fabricate graphene based coated and sulfide based treated porous material. The functionalized materials were characterized with Fourier Transform Infrared Spectroscopy (FTIR), Raman, Thermogravimetric Analysis (TGA) and Scanning Electron Microscopy (SEM) and Energy Dispersive Spectroscopy (EDS) techniques. Solution pH effect on removal efficiency has been investigated in acidic (pH = 4), neutral (pH = 6) and basic (pH = 10) pH levels. All adsorbent materials showed highest adsorption capacities at neutral pH levels. Batch experiment was employed to assess the efficacy for the removal of lead with the sorption kinetics and the adsorption isotherms being determined for the natural and treated porous materials. The addition of graphene-based and sulfide-based materials increased the lead removal capacity of the natural clean porous material. Theoretical calculations confirmed pseudo-second order model as kinetic mechanism for lead adsorption for all adsorbents.

Keywords: heavy metals, ion exchange, adsorption, water remediation

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Authors: F. G Okibe, C. E Gimba, V. O Ajibola, I. G Ndukwe, E. D. Paul

Abstract:

A full factorial experimental design technique at two levels and four factors (24) was used to optimize the adsorption at 615 nm of Xylene Cyanol ff in aqueous solutions onto activated carbon prepared from brachystegia eurycoma seed hulls by chemical carbonization method. The effect of pH (3 and 5), initial dye concentration (20 and 60 mg/l), adsorbent dosage (0.01 and 0.05 g), and contact time (30 and 60 min) on removal efficiency of the adsorbent for the dye were investigated at 298K. From the analysis of variance, response surface and cube plot, adsorbent dosage was observed to be the most significant factor affecting the adsorption process. However, from the interaction between the variables studied, the optimum removal efficiency was 96.80 % achieved with adsorbent dosage of 0.05 g, contact time 45 minutes, pH 3, and initial dye concentration 60 mg/l.

Keywords: factorial experimental design, adsorption, optimization, brachystegia eurycoma, xylene cyanol ff

Procedia PDF Downloads 400