Search results for: hydrogen bonds

Authors: Priyanka Sharma, Rajeshwar Nath Srivastava

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Hydrogen has a high level of efficacy in suppressing tumour growth. The role of hydrogen in cancer treatment is unclear. This groundbreaking research will focus on the most effective therapeutic approach for osteosarcoma. Recent data reveals that hydrogen, a naturally occurring gaseous chemical, can protect cells from death. However, little is known about the signalling pathways that regulate cardiac cell death and individual apoptosis signalling by H2 and its downstream targets. According to certain research, the anti-tumor effect of H2 released by magnesium-based biomaterials is mediated by the P53-mediated lysosome-mitochondria apoptosis signalling pathway, bolstering the biomaterial's therapeutic potential as a localised anti-tumor treatment. The role of the H2 molecule in the signalling of apoptotic, autophagic, necroptotic, and pyroptotic cell death in Osteosarcoma is discussed in this paper. Potential Hydrogen-based therapy techniques will broaden the treatment horizon for Osteosarcoma.

Keywords: osteosarcoma, metastasis, hhydrogen, therapeutic

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Authors: Sanjay Upadhyay, Om Prakash Pandey

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Hydrogen has been promoted as an alternative source of energy, which is renewable, cost-effective, and nature-friendly. Hydrogen evolution reaction (HER) can be used for mass production of hydrogen at a very low cost through electrochemical water splitting. An active and efficient electrocatalyst is required to perform this reaction. Till date, platinum (Pt) is a stable and efficient electrocatalyst towards HER. But its high cost and low abundance hiders its large scale uses. Molybdenum carbide having a similar electronic structure to platinum can be a great alternative to costly platinum. In this study, pure phase molybdenum carbide (Mo₂C) has been synthesized in a single step. Synthesis temperature and holding time have been optimized to obtain pure phases of Mo₂C. The surface, structural and morphological properties of as-synthesized compounds have been studied. The HER activity of as-synthesized compounds has been explored in detail.

Keywords: capacitance, hydrogen fuel, molybdenum carbide, nanoparticles

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Authors: Jennifer Cuellar, Angie L. Parada, Kevin N. S. Chacon, Sol M. Mejia

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The purification of bio-ethanol through distillation methods is an unresolved issue at the biofuel industry because of the ethanol-water azeotrope formation, which increases the steps of the purification process and subsequently increases the production costs. Therefore, understanding the mixture nature at the molecular level could provide new insights for improving the current methods and/or designing new and more efficient purification methods. For that reason, the present study focuses on the evaluation and analysis of (ethanol)₉-water heterodecamers, as the systems with the minimum molecular proportion that represents the azeotropic concentration (96 %m/m in ethanol). The computational modelling was carried out with B3LYP-D3/6-311++G(d,p) in Gaussian 09. Initial explorations of the potential energy surface were done through two methods: annealing simulated runs and molecular dynamics trajectories besides intuitive structures obtained from smaller (ethanol)n-water heteroclusters, n = 7, 8 and 9. The energetic order of the seven stable heterodecamers determines the most stable heterodecamer (Hdec-1) as a structure forming a bicyclic geometry with the O-H---O hydrogen bonds (HBs) where the water is a double proton donor molecule. Hdec-1 combines 1 water molecule and the same quantity of every ethanol conformer; this is, 3 trans, 3 gauche 1 and 3 gauche 2; its abundance is 89%, its decamerization energy is -80.4 kcal/mol, i.e. 13 kcal/mol most stable than the less stable heterodecamer. Besides, a way to understand why methanol does not form an azeotropic mixture with water, analogous systems ((ethanol)10, (methanol)10, and (methanol)9-water)) were optimized. Topologic analysis of the electron density reveals that Hec-1 forms 33 weak interactions in total: 11 O-H---O, 8 C-H---O, 2 C-H---C hydrogen bonds and 12 H---H interactions. The strength and abundance of the most unconventional interactions (H---H, C-H---O and C-H---O) seem to explain the preference of the ethanol for forming heteroclusters instead of clusters. Besides, O-H---O HBs present a significant covalent character according to topologic parameters as the Laplacian of electron density and the relationship between potential and kinetic energy densities evaluated at the bond critical points; obtaining negatives values and values between 1 and 2, for those two topological parameters, respectively.

Keywords: ADMP, DFT, ethanol-water azeotrope, Grimme dispersion correction, simulated annealing, weak interactions

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Authors: Pei Li, Chunyi Zhi

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Conversion-type lithium-ion batteries show great potential as high-energy-density, low-cost and sustainable alternatives to current transition-metal-based intercalation cells. Li-Cl₂/Li⁻I₂ conversion batteries, based on anionic redox reactions of Cl⁻/Cl⁰ or I⁻/I⁰, are highly attractive due to their superior voltage and capacity. However, a redox-active and reversible chlorine cathode has not been developed in organic electrolytes. And thermodynamic instability and shuttling issues of iodine cathodes have plagued the active iodine loading, capacity retention and cyclability. By reversible chemical bonds, we develop reversible chlorine redox reactions in organic electrolytes with interhalogen bonds between I and Cl for Li-I₂ batteries and develop a highly thermally stable I/I₃--bonded organic salts with iodine content up to 80% as cathode materials for the rechargeable Li-I₂ batteries. The demonstration of reversible chemical bonds enabled rechargeable Li-halogen batteries opens a new avenue to develop halogen compound cathodes.

Keywords: conversion-type, chlorine, halogen cathode, high energy density, iodine, interhalogen bond, lithium-ion batteries

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Authors: Said Alshukri, Mazhar Hussain Malik

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Green hydrogen is hydrogen produced using renewable energy sources. In the last few years, Oman aimed to reduce its dependency on fossil fuels. Recently, the hydrogen economy has become a global trend, and many countries have started to investigate the feasibility of implementing this sector. Oman created an alliance to establish the policy and rules for this sector. With motivation coming from both global and local interest in green hydrogen, this paper investigates the potential of producing hydrogen from wind and solar energies in three different locations in Oman, namely Duqm, Salalah, and Sohar. By using machine learning-based software “WEKA” and local metrological data, the project was designed to figure out which location has the highest wind and solar energy potential. First, various supervised models were tested to obtain their prediction accuracy, and it was found that the Random Forest (RF) model has the best prediction performance. The RF model was applied to 2021 metrological data for each location, and the results indicated that Duqm has the highest wind and solar energy potential. The system of one wind turbine in Duqm can produce 8335 MWh/year, which could be utilized in the water electrolysis process to produce 88847 kg of hydrogen mass, while a solar system consisting of 2820 solar cells is estimated to produce 1666.223 MWh/ year which is capable of producing 177591 kg of hydrogen mass.

Keywords: green hydrogen, machine learning, wind and solar energies, WEKA, supervised models, random forest

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Authors: Paula M. Lantz

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In the United States, significant socioeconomic and racial inequalities exist in many population-based indicators of health and social welfare. Although a number of effective prevention programs and interventions are available, local and state governments often do not pursue prevention in the face of budgetary constraints and more acute problems. There is growing interest in and excitement about Pay for Success” (PFS) strategies, also referred to as social impact bonds, as an approach to financing and implementing promising prevention programs and services that help the public sector either save money or achieve greater value for an investment. The PFS finance model implements evidence-based interventions using capital from investors who only receive a return on their investment from the government if agreed-upon, measurable outcomes are achieved. This paper discusses the current landscape regarding social impact bonds in the U.S., and their potential and challenges in addressing serious health and social problems. The paper presents an analysis of a number of social science issues that are fundamental to the potential for social impact bonds to successfully address social inequalities in health and social welfare. This includes: a) the economics of the intervention and a potential public payout; b) organizational and management issues in intervention implementation; c) evaluation research design and methods; d) legal/regulatory issues in public payouts to investors; e) ethical issues in the design of social impact bond deals and their evaluation; and f) political issues. Despite significant challenges in the U.S. context, there is great potential for social impact bonds as a type of social impact investing to encourage private investments in evidence-based interventions that address important public health and social problems in underserved populations and provide a return on investment.

Keywords: pay for success, public/private partnerships, social impact bonds, social impact investing

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Authors: Ajay Dwivedi, M. Suresh Kumar, A. N. Vaidya

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The problem of fruit and vegetable waste management is a grave one and with ever increasing need to feed the exponentially growing population, more and more solid waste in the form of fruit and vegetables waste are generated and its management has become one of the key issues in protection of environment. Energy generation from fruit and vegetables waste by dark anaerobic fermentation is a recent an interesting avenue effective management of solid waste as well as for generating free and cheap energy. In the present study 17 vegetables were characterized for their physical as well as chemical properties, these characteristics were used to determine the hydrogen and methane potentials of vegetable from various models, and also lab scale batch experiments were performed to determine their actual hydrogen and methane production capacity. Lab scale batch experiments proved that vegetable waste can be used as effective substrate for bio hydrogen and methane production, however the expected yield of bio hydrogen and methane was much lower than predicted by models, this was due to the fact that other vital experimental parameters such as pH, total solids content, food to microorganism ratio was not optimized.

Keywords: vegetable waste, physico-chemical characteristics, hydrogen, methane

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Authors: Turan Çalban, Nursel Keskin, Sabri Çolak, Soner Kuşlu

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Gypsum (CaSO4.2H2O) is a mineral that is found in large quantities in the Turkey and in the World. The dissolution of this mineral in the diammonium hydrogen phosphate solutions has not been studied so far. Investigation of the dissolution and dissolution kinetics gypsum in diammonium hydrogen phosphate solutions will be useful for evaluating of solid wastes containing gypsum. In this study, parameters such as diammonium hydrogen phosphate concentration, temperature and stirring speed affecting on the dissolution rate of the gypsum in diammonium hydrogen phosphate solutions were investigated. In experimental studies have researched effectiveness of the selected parameters. The dissolution of gypsum were examined in two parts at low and high temperatures. The experimental results were successfully correlated by linear regression using Statistica program. Dissolution curves were evaluated shrinking core models for solid-fluid systems. The activation energy was found to be 34.58 kJ/mol and 44.45 kJ/mol for the low and the high temperatures. The dissolution of gypsum was controlled by chemical reaction both low temperatures and high temperatures. Reaction rate expressions of dissolution of gypsum at the low temperatures and the high temperatures controlled by chemical reaction are as follows, respectively. = k1.e-5159.5/T.t = k2.e-5346.8/T.t Where k1 and k2 are constants depending on the diammonium hydrogen phosphate solution concentration, the solid/liquid ratio, the stirring speed and the particle size.

Keywords: diammonium hydrogen phosphate, dissolution kinetics, gypsum, kinetics.

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Authors: Sourav Ray, Christoph Stein, Marcus Weber

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A new class of drug candidates, initially derived from mathematical modeling of ligand-receptor interactions, activate the μ-opioid receptor (MOR) preferentially at acidic extracellular pH-levels, as present in injured tissues. This is of commercial interest because it may preclude the adverse effects of conventional MOR agonists like fentanyl, which include but are not limited to addiction, constipation, sedation, and apnea. Animal studies indicate the importance of taking the pH value of the chemical environment of MOR into account when designing new drugs. Hydrogen bonds (HBs) play a crucial role in stabilizing protein secondary structure and molecular interaction, such as ligand-protein interaction. These bonds may depend on the pH value of the chemical environment. For the MOR, antagonist naloxone and agonist [D-Ala2,N-Me-Phe4,Gly5-ol]-enkephalin (DAMGO) form HBs with ionizable residue HIS 297 at physiological pH to modulate signaling. However, such interactions were markedly reduced at acidic pH. Although fentanyl-induced signaling is also diminished at acidic pH, HBs with HIS 297 residue are not observed at either acidic or physiological pH for this strong agonist of the MOR. Molecular dynamics (MD) simulations can provide greater insight into the interaction between the ligand of interest and the HIS 297 residue. Amino acid protonation states are adjusted to the model difference in system acidity. Unbiased and unrestrained MD simulations were performed, with the ligand in the proximity of the HIS 297 residue. Ligand-receptor complexes were embedded in 1-palmitoyl-2-oleoyl-sn glycero-3-phosphatidylcholine (POPC) bilayer to mimic the membrane environment. The occurrence of HBs between the different ligands and the HIS 297 residue of MOR at acidic and physiological pH values were tracked across the various simulation trajectories. No HB formation was observed between fentanyl and HIS 297 residue at either acidic or physiological pH. Naloxone formed some HBs with HIS 297 at pH 5, but no such HBs were noted at pH 7. Interestingly, DAMGO displayed an opposite yet more pronounced HB formation trend compared to naloxone. Whereas a marginal number of HBs could be observed at even pH 5, HBs with HIS 297 were more stable and widely present at pH 7. The HB formation plays no and marginal role in the interaction of fentanyl and naloxone, respectively, with the HIS 297 residue of MOR. However, HBs play a significant role in the DAMGO and HIS 297 interaction. Post DAMGO administration, these HBs might be crucial for the remediation of opioid tolerance and restoration of opioid sensitivity. Although experimental studies concur with our observations regarding the influence of HB formation on the fentanyl and DAMGO interaction with HIS 297, the same could not be conclusively stated for naloxone. Therefore, some other supplementary interactions might be responsible for the modulation of the MOR activity by naloxone binding at pH 7 but not at pH 5. Further elucidation of the mechanism of naloxone action on the MOR could assist in the formulation of cost-effective naloxone-based treatment of opioid overdose or opioid-induced side effects.

Keywords: effect of system acidity, hydrogen bond formation, opioid action, receptor activation

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Authors: Abdulla Rahil, Rupert Gammon, Neil Brown

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The rapid growth of renewable energy sources and their integration into the grid have been motivated by the depletion of fossil fuels and environmental issues. Unfortunately, the grid is unable to cope with the predicted growth of renewable energy which would lead to its instability. To solve this problem, energy storage devices could be used. Electrolytic hydrogen production from an electrolyser is considered a promising option since it is a clean energy source (zero emissions). Choosing flexible operation of an electrolyser (producing hydrogen during the off-peak electricity period and stopping at other times) could bring about many benefits like reducing the cost of hydrogen and helping to balance the electric systems. This paper investigates the price of hydrogen during flexible operation compared with continuous operation, while serving the customer (hydrogen filling station) without interruption. The optimization algorithm is applied to investigate the hydrogen station in both cases (flexible and continuous operation). Three different scenarios are tested to see whether the off-peak electricity price could enhance the reduction of the hydrogen cost. These scenarios are: Standard tariff (1 tier system) during the day (assumed 12 p/kWh) while still satisfying the demand for hydrogen; using off-peak electricity at a lower price (assumed 5 p/kWh) and shutting down the electrolyser at other times; using lower price electricity at off-peak times and high price electricity at other times. This study looks at Derna city, which is located on the coast of the Mediterranean Sea (32° 46′ 0 N, 22° 38′ 0 E) with a high potential for wind resource. Hourly wind speed data which were collected over 24½ years from 1990 to 2014 were in addition to data on hourly radiation and hourly electricity demand collected over a one-year period, together with the petrol station data.

Keywords: hydrogen filling station off-peak electricity, renewable energy, off-peak electricity, electrolytic hydrogen

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Authors: Ravi Prakash

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The effects of Zr addition on kinetics and hydrogen absorption characteristics of BCC alloy 52Ti-12V-36Cr doped with x wt% of Zr (x = 0, 4, 8 & 12) was investigated. The samples have been characterized by X-ray diffraction, and activation study were made at four different temperatures- 100 oC, 200 oC, 300 oC and 400 oC. First hydrogenation kinetics of alloys were studied at 20 bar of hydrogen pressure and room temperature after giving heat treatment at different temperatures for 6 hours. Among the various Zr doped alloys studied, the composition 52Ti-12V-36Cr + 4wt% Zr shows maximum hydrogen storage capacity of 3.6wt%. Small amount of Zr shows advantageous effects on kinetics of alloy. It was also found out that alloys with the higher Zr concentration can be activated by giving heat treatment at lower temperatures. There is reduction in hydrogen storage capacity with increasing Zr content in the alloy primarily due to increasing abundance of secondary phase as established by X-Ray Diffraction and Scanning Electron Microscope results.

Keywords: hydrogen storage, metal hydrides, bcc alloy, heat treatment

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Authors: Ebru Kaymaz, Aslı İlbay Hamamcı, Yakup Enes Garip, Samet Ay

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The use of hydrogen as a fuel is important for decreasing carbon emissions. For the steel industry, reducing carbon emissions is one of the most important agendas of recent times globally. Because of the Paris Agreement requirements, European steel industry studies on green steel production. Although many literature reviews have analyzed this topic from technological and hydrogen based ironmaking, there are very few studies focused on patents of decarbonize parts of the steel industry. Hence, this study focus on technological progress of hydrogen based ironmaking and on understanding the main trends through patent data. All available patent data were collected from Questel Orbit. The trend analysis of more than 900 patent documents has been carried out by using Questel Orbit Intellixir to analyze a large number of data for scientific intelligence.

Keywords: hydrogen based ironmaking, DRI, direct reduction, carbon emission, steelmaking, patent analysis

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Authors: H. Rezzouk, M. Hatti, H. Rahmani, S. Atoui

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This paper discusses the design and analysis of a hybrid PV-Fuel cell energy system destined to power a DC load. The system is composed of a photovoltaic array, a fuel cell, an electrolyzer and a hydrogen tank. HOMER software is used in this study to calculate the optimum capacities of the power system components that their combination allows an efficient use of solar resource to cover the hourly load needs. The optimal system sizing allows establishing the right balance between the daily electrical energy produced by the power system and the daily electrical energy consumed by the DC load using a 28 KW PV array, a 7.5 KW fuel cell, a 40KW electrolyzer and a 270 Kg hydrogen tank. The variation of powers involved into the DC bus of the hybrid PV-fuel cell system has been computed and analyzed for each hour over one year: the output powers of the PV array and the fuel cell, the input power of the elctrolyzer system and the DC primary load. Equally, the annual variation of stored hydrogen produced by the electrolyzer has been assessed. The PV array contributes in the power system with 82% whereas the fuel cell produces 18%. 38% of the total energy consumption belongs to the DC primary load while the rest goes to the electrolyzer.

Keywords: electrolyzer, hydrogen, hydrogen fueled cell, photovoltaic

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Authors: Anna Trusek-Holownia, Andrzej Noworyta

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Using an enzyme of known specificity the hydrolysis of protein was carried out in a controlled manner. The aim was to obtain oligopeptides being the so-called active peptides or their direct precursors. An original way of expression of the protein hydrolysis kinetics was introduced. Peptide bonds contained in the protein were recognized as a diverse-quality substrate for hydrolysis by the applied protease. This assumption was positively verified taking as an example the hydrolysis of albumin by thermolysin. Peptide linkages for this system should be divided into at least four groups. One of them is a group of bonds non-hydrolyzable by this enzyme. These that are broken are hydrolyzed at a rate that differs even by tens of thousands of times. Designated kinetic constants were k'F = 10991.4 L/g.h, k'M = 14.83L/g.h, k'S about 10-1 L/g.h for fast, medium and slow bonds, respectively. Moreover, a procedure for unfolding of the protein, conducive to the improved susceptibility to enzymatic hydrolysis (approximately three-fold increase in the rate) was proposed.

Keywords: peptide bond hydrolysis, kinetics, enzyme specificity, biologically active peptides

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Authors: M. Heidari, A. Safekordi, A. Zamaniyan, E. Ganji Babakhani, M. Amanipour

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Perovskite-type membrane Ba_0.5Sr_0.5Ce_0.9Y_0.1O_3-δ (BSCY) was successfully synthesized by liquid citrate method. The hydrogen permeation and stability of BSCY perovskite-type membranes were studied at high temperatures. The phase structure of the powder was characterized by X-ray diffraction (XRD). Scanning electron microscopy (SEM) was used to characterize microstructures of the membrane sintered under various conditions. SEM results showed that increasing in sintering temperature, formed dense membrane with clear grains. XRD results for BSCY membrane that sintered in 1150 °C indicated single phase perovskite structure with orthorhombic configuration, and SEM results showed dense structure with clear grain size which is suitable for permeation tests. Partial substitution of Sr with Ba in SCY structure improved the hydrogen permeation flux through the membrane due to the larger ionic radius of Ba²⁺. BSCY membrane shows high hydrogen permeation flux of 1.6 ml/min.cm² at 900 °C and partial pressure of 0.6.

Keywords: hydrogen separation, perovskite, proton conducting membrane.

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Authors: Yew Mun Yip, Dawei Zhang

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Proteins are the biological machinery that executes specific vital functions in every cell of the human body by folding into their 3D structures. When a protein misfolds from its native structure, the machinery will malfunction and lead to misfolding diseases. Although in vitro experiments are able to conclude that the mutations of the amino acid sequence lead to incorrectly folded protein structures, these experiments are unable to decipher the folding process. Therefore, molecular dynamic (MD) simulations are employed to simulate the folding process so that our improved understanding of the folding process will enable us to contemplate better treatments for misfolding diseases. MD simulations make use of force fields to simulate the folding process of peptides. Secondary structures are formed via the hydrogen bonds formed between the backbone atoms (C, O, N, H). It is important that the hydrogen bond energy computed during the MD simulation is accurate in order to direct the folding process to the native structure. Since the atoms involved in a hydrogen bond possess very dissimilar electronegativities, the more electronegative atom will attract greater electron density from the less electronegative atom towards itself. This is known as the polarization effect. Since the polarization effect changes the electron density of the two atoms in close proximity, the atomic charges of the two atoms should also vary based on the strength of the polarization effect. However, the fixed atomic charge scheme in force fields does not account for the polarization effect. In this study, we introduce the polarized structure-specific backbone charge (PSBC) model. The PSBC model accounts for the polarization effect in MD simulation by updating the atomic charges of the backbone hydrogen bond atoms according to equations derived between the amount of charge transferred to the atom and the length of the hydrogen bond, which are calculated from quantum-mechanical calculations. Compared to other polarizable models, the PSBC model does not require quantum-mechanical calculations of the peptide simulated at every time-step of the simulation and maintains the dynamic update of atomic charges, thereby reducing the computational cost and time while accounting for the polarization effect dynamically at the same time. The PSBC model is applied to two different β-peptides, namely the Beta3s/GS peptide, a de novo designed three-stranded β-sheet whose structure is folded in vitro and studied by NMR, and the trpzip peptides, a double-stranded β-sheet where a correlation is found between the type of amino acids that constitute the β-turn and the β-propensity.

Keywords: hydrogen bond, polarization effect, protein folding, PSBC

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Authors: Magy Magdy Danial Riad

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Introduction: Glycosides: Enzymatic and hydrolysis reactions of glycosides, mechanism of action, SAR, therapeutic uses and toxicity of glycosides. Cardiac glycosides of digitalis, bufa and squill. Structure of salicin, hesperidin and rutin. Glycosides are certain molecules in which a sugar part is bound to some other part. Glycosides play numerous important roles in living organisms. Formally, a glycoside is any molecule in which a sugar group is bonded through its anomeric carbon to another group and form glycosidic bonds via an O-glycosidic bond or an S-glycosidic bond; glycosides involving the latter are also called thioglycosides. The purpose: the addition of sugar be bonded to a non-sugar for the molecule to qualify as a glycoside, The sugar group is then known as the glycone and the non-sugar group as the aglycone or genin part of the glycoside. The glycone can consist of a single sugar group (monosaccharide) or several sugar groups (oligosaccharide). The glycone and aglycone portions can be chemically separated by hydrolysis in the presence of acid. Methods: There are also numerous enzymes that can form and break glycosidic bonds. Results: The most important cleavage enzymes are the glycoside hydrolases, and the most important synthetic enzymes in nature are glycosyltransferases. Mutant enzymes termed glycosynthases have been developed that can form glycosidic bonds. Conclusions: There are a great many ways to chemically synthesize glycosidic bonds.

Keywords: glycosides, bufa, squill, thioglycosides

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Authors: Zeynep Yilmazer Hitit, Patrick C. Hallenbeck

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Fuel reserve requirements due to depletion of fossil fuels have increased interest in biohydrogen since the 1990’s. In fermentative hydrogen production, pure, mixed, and co-cultures can be used to produce hydrogen. Several previous studies have evaluated hydrogen production by pure cultures of Clostridium butyricum or Enterobacter aerogenes. Evaluating hydrogen production by co-culture of these microorganisms is an interestıng approach since E. aerogenes is a facultative microorganism with resistance to oxygen in contrast to the strict anaerobe C. butyricum, and therefore has the ability to maintain anaerobic conditions. It was found that using co-cultures of facultative E. aerogenes (as a reducing agent and H2 producer) and the obligate anaerobe C. butyricum for producing hydrogen increases the yield of hydrogen by about 50% compared to C. butyricum by itself. Also, using different types of microorganisms for hydrogen production eliminates the need to use expensive reducing agents. C. butyricum strain pre-cultured anaerobically at 37 0C for 15h by inoculating 100 mL of GP medium (pH 6.8) consisting of 1% glucose, 2% polypeptone, 0.2% KH2PO4, 0.05% yeast extract, 0.05% MgSO4. 7H2O and E. aerogenes strain was pre-cultured aerobically at 30 0C, 150 rpm for 9 h by inoculating 100 mL of TGY medium (pH 6.8), consisting of 0.1% glucose, 0.5% tryptone, 0.1% K2HPO4, 0.5% yeast extract. All duplicate batch experiments were conducted in 100 mL bottles with different inoculum ratios of Clostridium butyricum and Enterobater aerogenes (C:E) using 5x diluted rich media (GP) consisting of 2 g/L glucose, 4g/L polypeptone, 0.4 g/L KH2PO4, 0.1 g/L yeast extract, 0.1 MgSO4.7H2O. The range of inoculum ratio of C. butyricum to E. aerogenes were 2:1,4:1,8:1, 1:2,1:4, 1:8, 1:0, 0:1. Using glucose as a carbon source aided in the observation of microbial behavior as well as making the effect of inoculum ratio more evident. Nearly all the glucose in the medium was used to produce hydrogen, except at a 1:0 ratio of inoculum (i.e. containing only C. butyricum). Low glucose consumption leads to a higher hydrogen yield due to cumulative hydrogen production and consumption of glucose, but not as much as C:E, 8:1. The lowest hydrogen yield was achieved in 1:8 inoculum ratio of C:E, 71.9 mL, 1.007±0.01 mol H2/mol glucose and the highest cumulative hydrogen, hydrogen yield and dry cell weight were achieved in 8:1 inoculum ratio of C:E, 117.4 mL, 2.035±0.082 mol H2/mol glucose, 0.4 g/L respectively. In this study effect of inoculum ratio on dark fermentative biohydrogen production using C. butyricum and E. aerogenes was investigated. The maximum hydrogen yield of 2.035mol H2/mol glucose was obtained using 2g/L glucose, an initial pH of 6 and an inoculum ratio of C. butyricum to E. aerogenes of 8:1. Results showed that inoculum ratio is an important parameter on hydrogen production due to competition between the two microorganisms in using substrate for growth and production of by-products. The results presented here could be of great significance for further waste management studies using co-culture hydrogen production.

Keywords: biohydrogen, Clostridium butyricum, dark fermentation, Enterobacter aerogenes, inoculum ratio in biohydrogen production

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Authors: Mahdi Asghari

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The cavitation phenomenon is the formation and production of micro-bubbles and eventually the bursting of the micro-bubbles inside the liquid fluid, which results in localized high pressure and temperature, causing physical and chemical fluid changes. This pressure and temperature are predicted to be 2000 atmospheres and 5000 °C, respectively. As a result of small bubbles bursting from this process, temperature and pressure increase momentarily and locally, so that the intensity and magnitude of these temperatures and pressures provide the energy needed to break the molecular bonds of heavy compounds such as fuel oil. In this paper, we study the theory of cavitation and the methods of cavitation production by acoustic and hydrodynamic methods and the necessary mechanical equipment and reactors for industrial application of the hydrodynamic cavitation method to break down the molecular bonds of the fuel oil and convert it into useful and economical products.

Keywords: Cavitation, Hydrodynamic Cavitation, Cavitation Reactor, Fuel Oil

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

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

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

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Authors: S. Jaikeaw, S. Chavadej

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The objective of this study was to determine the effects of COD loading rate on hydrogen and methane production and micronutrient transportation using a two-stage upflow anaerobic sludge blanket (UASB) system under mesophilic temperature (37°C) with a constant recycle ratio of 1:1 (final effluent flow rate: feed flow rate). The first (hydrogen) UASB unit having 4 L liquid holding volume was controlled at pH 5.5 but the second (methane) UASB unit having 24 L liquid holding volume had no pH control. The two-stage UASB system operated at different COD loading rates from 8 to 20 kg/m³d based on total UASB working volume. The results showed that, at the optimum COD loading rate of 13 kg/m³d, the produced gas from the hydrogen UASB unit contained 1.5% H₂, 16.5% CH₄, and 82% CO₂ with H₂S of 252 ppm and also provided a hydrogen yield of 1.66 mL/g COD removed (or 0.56 mL/g COD applied) and a specific hydrogen production rate of 156.85 ml H₂/LRd (or 5.12 ml H₂/g MLVSS d). Under the optimum COD loading rate, the produced gas from the methane UASB unit mainly contained methane and carbon dioxide without hydrogen of 74 and 26%, respectively with hydrogen sulfide of 287 ppm and the system also provided a maximum methane yield of 407.00 mL/g COD removed (or 263.23 mL/g COD applied) and a specific methane production rate of 2081.44 ml CH₄/LRd (or 99.75 ml CH₄/g MLVSS d). Under the optimum COD loading rate, all micronutrients markedly dropped by the sulfide precipitation reactions. The reduction of micronutrients mostly appeared in the methane UASB unit. Under the studied conditions, both Co and Ni were found to be greatly precipitated out, causing the deficiency to microbial activity. It is hypothesized that an addition of both Co and Ni can improve the methanogenic activity.

Keywords: hydrogen and methane production, ethanol wastewater, a two-stage upflow anaerobic blanket (UASB) system, mesophillic temperature, microbial concentration (MLVSS), micronutrients

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Authors: J. Alcisto, M. Papakyriakou, J. Guerra, A. Dominguez, M. Miller, J. Foyos, E. Jones, N. Ula, M. Hahn, L. Zeng, Y. Li, O. S. Es-Said

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Current methods of testing for hydrogen charging are slow and time consuming. The objective of this paper was to determine if hydrogen charging can be detected quantitatively through the use of Charpy Impact (CI) testing. CI is a much faster and simpler process than current methods for detecting hydrogen charging. Steel plates were Electro Discharge Machined (EDM) into ninety-six 4340 steel CI samples and forty-eight tensile bars. All the samples were heat treated at 900°C to austentite and then rapidly quenched in water to form martensite. The samples were tempered at eight different target strengths/target temperatures (145, 160, 170, 180, 190, 205, 220, to 250KSI, thousands of pounds per square inch)/(1100, 1013, 956, 898, 840, 754, 667, 494 degrees Celsius). After a tedious process of grinding and machining v-notches to the Charpy samples, they were divided into four groups. One group was kept as received baseline for comparison while the other three groups were sent to Alcoa (Fasteners) Inc. in Torrance to be cadmium coated. The three groups were coated with three thicknesses (2, 3 and 5 mils). That means that the samples were charged with ascending hydrogen levels. The samples were CI tested and tensile tested, and the data was tabulated and compared to the baseline group of uncharged samples of the same material. The results of this study were successful and indicated that CI testing was able to quantitatively detect hydrogen charging.

Keywords: Charpy impact toughness, hydrogen charging, 4340 steel, Electro Discharge Machined (EDM)

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Authors: Rafayel K. Kostanyan

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The opportunities of use of metallic magnesium as a generator of hydrogen gas, as well as thermal and electric energy is presented in the paper. Various schemes of magnesium application are discussed and power characteristics of corresponding devices are presented. Economic estimation of hydrogen price obtained by different methods is made, including the use of magnesium as a source of hydrogen for transportation in comparison with gasoline. Details and prospects of our new inexpensive technology of magnesium production from magnesium hydroxide and magnesium bearing rocks (which are available worldwide and in Armenia) are analyzed. It is estimated the threshold cost of Mg production at which application of this metal in power engineering is economically justified.

Keywords: energy, electrodialysis, magnesium, new technology

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Authors: Kazuyuki Takase, Yoshihisa Hiraki, Gaku Takase, Isamu Kudo

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One of the most important issue is to ensure the safety of long-term waste storage containers in which fuel debris and radioactive materials are accumulated. In this case, hydrogen generated by water decomposition by radiation is accumulated in the container for a long period of time, so it is necessary to reduce the concentration of hydrogen in the container. In addition, a condition that any power supplies from the outside of the container are unnecessary is requested. Then, radioactive waste storage containers with the passive autocatalytic recombiner (PAR) would be effective. The radioactive waste storage container with PAR was used for moving the fuel debris of the Three Mile Island Unit 2 to the storage location. However, the effect of PAR is not described in detail. Moreover, the reduction of hydrogen concentration during the long-term storage period was performed by the venting system, which was installed on the top of the container. Therefore, development of a long-term storage container with PAR was started with the aim of safely storing fuel debris picked up at the Fukushima Daiichi Nuclear Power Plant for a long period of time. A fundamental experiment for reducing the concentration of hydrogen which generates in a nuclear waste long-term storage container was carried out using a small-scale container with PAR. Moreover, the circulation flow behavior of hydrogen in the small-scale container resulting from the natural convection by the decay heat was clarified. In addition, preliminary numerical analyses were performed to predict the experimental results regarding the circulation flow behavior and the reduction of hydrogen concentration in the small-scale container. From the results of the present study, the validity of the container with PAR was experimentally confirmed on the reduction of hydrogen concentration. In addition, it was predicted numerically that the circulation flow behavior of hydrogen in the small-scale container is blocked by steam which generates by chemical reaction of hydrogen and oxygen.

Keywords: hydrogen behavior, reduction of concentration, long-term storage container, small-scale, PAR, experiment, analysis

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Authors: Dake Xiong, Ben Hankamer, Ian Ross

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The most urgent challenge of our time is to replace the depleting resources of fossil fuels by sustainable environmentally friendly alternatives. Hydrogen is a promising CO2-neutral fuel for a more sustainable future especially when produced photo-biologically. Hydrogen can be photosynthetically produced in unicellular green alga like Chlamydomonas reinhardtii, catalysed by the inducible highly active and bidirectional [FeFe]-hydrogenase enzymes (HydA). However, evolutionary and physiological constraints severely restrict the hydrogen yield of algae for industrial scale-up, mainly due to its competition among other metabolic pathways on photosynthetic electrons. Among them, a major challenge to be resolved is the inferior competitiveness of hydrogen production (catalysed by HydA) with NADPH production (catalysed by ferredoxin-NADP+-reductase (FNR)), which is essential for cell growth and takes up ~95% of photosynthetic electrons. In this work, the in vivo hydrogen production efficiency of mutants with ferredoxin-hydrogenase (Fd*-HydA1*) fusion protein construct, where the electron donor ferredoxin (Fd*) is fused to HydA1* and expressed in the model organism C. reinhardtii was investigated. Once Fd*-HydA1* fusion gene is expressed in algal cells, the fusion enzyme is able to draw the redistributed photosynthetic electrons and use them for efficient hydrogen production. From preliminary data, mutants with Fd*-HydA1* transgene showed a ~2-fold increase in the photosynthetic hydrogen production rate compared with its parental strain, which only possesses the native HydA in vivo. Therefore, a solid method of having more efficient hydrogen production in microalgae can be achieved through the expression of the synthetic enzymes.

Keywords: Chlamydomonas reinhardtii, ferredoxin, fusion protein, hydrogen production, hydrogenase

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Authors: Sudhakara Naidu Neppalli, Tejas S. Bhosale

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It is well known that the block copolymer (BCP) can form a complex molecule, through non-covalent bonds such as hydrogen bond, ionic bond and co-ordination bond, with low molecular weight compound as well as with macromolecules, which provide vast applications, includes the alteration of morphology and properties of polymers. Hence we covered the research that, the importance of non-covalent bonds in increasing the non-favourable segmental interactions of the blocks was well examined by attaching and detaching the bonds between the BCP and additive. We also monitored the phase transition of block copolymer and effective interaction parameter (χeff) for Li-doped polymers using small angle x-ray scattering and transmission electron microscopy. The effective interaction parameter (χeff) between two block components was evaluated using Leibler theory based on the incompressible random phase approximation (RPA) for ionized BCP in a disordered state. Furthermore, conductivity experiments demonstrate that the ionic conductivity in the samples quenched from the different structures is morphology-independent, while it increases with increasing ion salt concentration. Morphological transitions, interaction parameter, and thermal stability also examined in quarternized block copolymer. D-spacing was used to estimate effective interaction parameter (χeff) of block components in weak and strong segregation regimes of ordered phase. Metal-containing polymer has been the topic of great attention in recent years due to their wide range of potential application. Similarly, metal- ligand complex is used as a supramolecular linker between the polymers giving rise to a ‘Metallo-Supramolecule assembly. More precisely, functionalized polymer end capped with 2, 2’:6’, 2”- terpyridine ligand can be selectively complexed with wide range of transition metal ions and then subsequently attached to other terpyridine terminated polymer block. In compare to other supramolecular assembly, BCP involved metallo-supramolecule assembly offers vast applications such as optical activity, electrical conductivity, luminescence and photo refractivity.

Keywords: band gap, block copolymer, conductivity, interaction parameter, phase transition

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Authors: John Olorunfemi Abe, Olawale Muhammed Popoola, Abimbola Patricia Idowu Popoola

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Hydrogen is an appealing alternative to fossil fuels because of its abundance, low weight, high energy density, and relative lack of contaminants. However, its low density presents a number of storage challenges. Therefore, this work studies the influence of refractory nitride additives consisting of 5 wt. % each of hexagonal boron nitride (h-BN), titanium nitride (TiN), and aluminum nitride (AlN) on hydrogen storage and electrochemical characteristics of Ti6Al4V-based materials produced by spark plasma sintering. The microstructure and phase constituents of the sintered materials were characterized using scanning electron microscopy (in conjunction with energy-dispersive spectroscopy) and X-ray diffraction, respectively. Pressure-composition-temperature (PCT) measurements were used to assess the hydrogen absorption/desorption behavior, kinetics, and storage capacities of the sintered materials, respectively. The pure Ti6Al4V alloy displayed a two-phase (α+β) microstructure, while the modified composites exhibited apparent microstructural modifications with the appearance of nitride-rich secondary phases. It is found that the diffusion process controls the kinetics of the hydrogen absorption. Thus, a faster rate of hydrogen absorption at elevated temperatures ensued. The additives acted as catalysts, lowered the activation energy and accelerated the rate of hydrogen sorption in the composites relative to the monolithic alloy. Ti6Al4V-5 wt. % h-BN appears to be the most promising candidate for hydrogen storage (2.28 wt. %), followed by Ti6Al4V-5 wt. % TiN (2.09 wt. %), whereas Ti6Al4V-5 wt. % AlN shows the least hydrogen storage performance (1.35 wt. %). Accordingly, the developed hydride system (Ti6Al4V-5h-BN) may be competitive for use in applications involving short-range continuous vehicles (~50-100km) as well as stationary applications such as electrochemical devices, large-scale storage cylinders in hydrogen production locations, and hydrogen filling stations.

Keywords: hydrogen storage, Ti6Al4V hydride system, pressure-composition-temperature measurements, refractory nitride additives, spark plasma sintering, Ti6Al4V-based materials

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Authors: T. Nozu, K. Hibi, T. Nishiie

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This paper discusses the applicability of the numerical model for a damage prediction method of the accidental hydrogen explosion occurring in a hydrogen facility. The numerical model was based on an unstructured finite volume method (FVM) code “NuFD/FrontFlowRed”. For simulating unsteady turbulent combustion of leaked hydrogen gas, a combination of Large Eddy Simulation (LES) and a combustion model were used. The combustion model was based on a two scalar flamelet approach, where a G-equation model and a conserved scalar model expressed a propagation of premixed flame surface and a diffusion combustion process, respectively. For validation of this numerical model, we have simulated the previous two types of hydrogen explosion tests. One is open-space explosion test, and the source was a prismatic 5.27 m3 volume with 30% of hydrogen-air mixture. A reinforced concrete wall was set 4 m away from the front surface of the source. The source was ignited at the bottom center by a spark. The other is vented enclosure explosion test, and the chamber was 4.6 m × 4.6 m × 3.0 m with a vent opening on one side. Vent area of 5.4 m2 was used. Test was performed with ignition at the center of the wall opposite the vent. Hydrogen-air mixtures with hydrogen concentrations close to 18% vol. were used in the tests. The results from the numerical simulations are compared with the previous experimental data for the accuracy of the numerical model, and we have verified that the simulated overpressures and flame time-of-arrival data were in good agreement with the results of the previous two explosion tests.

Keywords: deflagration, large eddy simulation, turbulent combustion, vented enclosure

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Authors: Nadia Ezzat Al-Kirbasee, Ahlam Hussein Hassan, Shatha Raheem Helal Alhimidi, Doaa Ezzat Al-Kirbasee, Muhsen Abood Muhsen Al-Ibadi

Abstract:

Through DFT/QTAIM calculations, we have provided new insights into the nature of the M-M, M-H, M-O, and M-C bonds of the (Cp*Ru)n(Cp*Os)3−n(μ3-O)2(μ-H)(Cp* = η5-C5Me5, n= 3,2,1,0). The topological analysis of the electron density reveals important details of the chemical bonding interactions in the clusters. Calculations confirm the absence of bond critical points (BCP) and the corresponding bond paths (BP) between Ru-Ru, Ru-Os, and Os-Os. The position of bridging hydrides and Oxo atoms coordinated to Ru-Ru, Ru-Os, and Os-Os determines the distribution of the electron densities and which strongly affects the formation of the bonds between these transition metal atoms. On the other hand, the results confirm that the four clusters contain a 6c–12e and 4c–2e bonding interaction delocalized over M3(μ-H)(μ-O)2 and M3(μ-H), respectively, as revealed by the non-negligible delocalization indexes calculations. The small values for electron density ρ(b) above zero, together with the small values, again above zero, for laplacian ∇2ρ(b) and the small negative values for total energy density H(b) are shown by the Ru-H, Os-H, Ru-O, and Os-O bonds in the four clusters are typical of open shell interactions. Also, the topological data for the bonds between Ru and Os atoms with the C atoms of the pentamethylcyclopentadienyl (Cp*) ring ligands are basically similar and show properties very consistent with open shell interactions in the QTAIM classification.

Keywords: metal-metal and metal-ligand interactions, organometallic complexes, topological analysis, DFT and QTAIM analyses

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Authors: Betül Özgenç, Soner Kuşlu, Sabri Çolak, Turan Çalban

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The aim of this study was investigate the leaching kinetics of ulexite in disodium hydrogen phosphate solutions in a mechanical agitation system. Reaction temperature, concentration of disodium hydrogen phosphate solutions, stirring speed, solid/liquid ratio and ulexite particle size were selected as parameters. The experimental results were successfully correlated by linear regression using Statistica program. Dissolution curves were evaluated shrinking core models for solid-fluid systems. It was observed that increase in the reaction temperature and decrease in the solid/liquid ratio causes an increase the dissolution rate of ulexite. The activation energy was found to be 63.4 kJ/mol. The leaching of ulexite was controlled by chemical reaction.

Keywords: ulexite, disodium hydrogen phosphate, leaching kinetics

Procedia PDF Downloads 382