Type Hydrogen Research Articles

Zero-Emission Hydrogen Production at on-Site Hydrogen Refueling Station Using Excess Electricity in Kyushu

Introduction In Japan, the shift from CO2-emitting energy sources toward carbon neutrality is proceeding rapidly. Approximately 27% of the electricity generated in Japan is generated using zero CO2 emission energy sources including renewable energy. Especially in Kyushu island, located in the western region of Japan, approximately 58% of electric energy is provided by zero-emission power generation, and energy conversion is steadily progressing toward achieving carbon neutrality by 2050. The introduction of offshore wind power and other renewable energy facilities is planned for the Kyushu region in the future, which is expected to further reduce CO2 emissions in the power generation sector. Meanwhile, energy management issues have become apparent, such as the fact that some electricity generated cannot be used due to reasons such as the imbalance between supply and demand of electricity. In this study, to investigate methods to store and use excess electricity and resolve the imbalance, we aims to clarify the effect of hydrogen production system on imbalance resolution. To evaluate its effect, demonstration studies are currently underway at an on-site hydrogen production type hydrogen station. Research Issues In this demonstration study, an on-site hydrogen station has been installed and demonstrated that can produce hydrogen using a water electrolyzer(Hitachi Zosen Corp.), compress hydrogen using a hydrogen compressor(Hydro-Pac. Inc.), and fill hydrogen using a hydrogen supply unit (TATSUNO Corp.) with a pre-cooling heat exchanger (ORION Machinery Co., Ltd.). Energy management equipment that makes effective use of electric power that cannot be used even if generated and equipment that associates the power required when operating facilities with zero-emission power sources have also been installed. And the realization of carbon neutrality for the entire hydrogen station's power consumption, its component power sources, and excess power usage status are being analyzed and examined in this study. This presentation will report the results and its analysis of the demonstration of hydrogen production by zero-emission power source using the above facilities. Acknowledgement This research was supported by New Energy and Industrial Technology Development Organization (NEDO), project No. JPNP14026.

PH-Independent Selective Formation of VO2+ Motif Incorporating a Family of Hydrazone Ligands: Synthesis, Structure, and Luminescence-Based Sensing Studies toward Selective Metal Ions.

Two new dioxidovanadium(V) compounds with the general formula [VVO2(L)] (L = hydrazone ligand) were synthesized using three different methods (acidic, neutral, and basic media) with either VIVOSO4. 5H2O, [VIVO(acac)2], or NH4VVO3 as the starting material and hydrazone ligands. In both cases, five coordinated V5+ ions adopted distorted square pyramidal geometry through the coordination of two oxido ligands and one hydrazone ligand. In compound 1, the presence of free hydroxyl groups stabilized the molecular species through intramolecular O-H•••N type hydrogen bond interactions. In compound 2, the free amino groups are involved in both intramolecular N-H•••N type and intermolecular N-H•••O type hydrogen bond interactions. Compound 1 showed highly selective luminescence turn-on behavior, along with a 33-nm blue shift in the presence of Al3+ ions in an aqueous medium. The experimental limit of detection (LOD) was found to be 66 nM. Whereas compound 2 showed luminescence quenching behavior in the presence of Fe3+, Al3+, and Cr3+ ions. The LODs were observed to be 312, 408, and 280 nM for Fe3+, Al3+, and Cr3+ ions, respectively. The luminescence response mechanisms of both compounds in the presence of metal ions have been correlated with molecular-level interactions.

A monoclinic polymorph of chloro-thia-zide.

A new polymorph of the diuretic chloro-thia-zide, 6-chloro-1,1-dioxo-2H-1,2,4-benzo-thia-zine-7-sulfonamide, C7H6ClN3O4S2, is described. Crystallized from basic aqueous solution, this monoclinic polymorph is found to be less thermodynamically favoured than the known triclinic polymorph and to feature only N-H⋯O type inter-molecular hydrogen bonds as opposed to the N-H⋯O and N-H⋯N type hydrogen bonds found in the P1 form.

Chemical analysis of Moringa oleifera (Moringaceae) seed oil and potentiation of antibiotic activity against standard and multidrug-resistant bacterial strains

Moringa oleifera (“moringa”) seeds are sources of fixed oil with a composition of fatty acids important for their biological properties. This work aimed to verify the fixed oil of seed, regarding chemical composition, antibacterial activity alone and in association with antibiotics against standard and multidrug resistant bacterial strains. In the chemical composition of the fixed oil, the unsaturated fatty acids (78.26 %) predominated in relation to saturated fatty acids (17.34 %). The palmitic acid (5.88 %), behenic acid (4.27 %), stearic acid (4.17 %) and oleic acid (74.15 %) were the main constituents. Physicalchemical analyzes for moisture, acidity, pH, relative density, peroxide index and refractive index indicated chemical quality of the oil. We performed docking calculation to prioritize low affinity major molecules present in the chemical composition. The docking result of the all compounds showed that highest binding energy type Hydrogen bond, water hydrogen bond and hydrophobic interaction. The fixed oil did not show antibacterial activity alone with a minimum inhibitory concentration (MIC ≥ 1024 μg/mL) for the analyzed bacterial strains. Synergistic effects were verified in the association of the fixed oil with gentamicin, ofloxacin and penicillin against multiresistant strains, with reductions in MICs.

Supramolecular assemblies of Zn(II) complex based on dithiolate-amine binary ligands: Synthesis, crystal structure, Hirshfeld surface, DFT, molecular docking, and anticancer studies

In this article, synthesis of the novel zinc(II) complex [Zn(tren)(i-mnt)] from diethylenetriamine (tren) and 1,1-dicyano-2,2-ethylenedithiolate di-potassium salt (K2i-mnt) has been presented and characterized by spectroscopic methods. The trigonal bipyramidal geometry of [Zn(tren)(i-mnt)] in solid state has been confirmed by X-ray diffraction analysis where stacked assembly of parallel chains interlinked by N–H⋯S, N–H⋯N, and C–H⋯N type hydrogen bonds observed in 3D supramolecular packing. Hirshfeld Surface (HS) optimizations show prominent N⋯H/H⋯N (32%), S⋯H/H⋯S (21%), and C⋯H/H⋯C (18.5%) interactions that well corroborate with X-ray data. Moreover, Density Functional Theory (DFT) at B3LYP/6-31 g(d) and LMKLL/DZDP basis sets have been used to ascertain geometry and long-range interactions in the complex. In addition, DNA-binding analysis has been assessed by inspecting its binding capability to calf-thymus DNA (CT DNA) and cytotoxic effects of the complex, and K2i-mnt were investigated against Dalton’s Lymphoma (DL) malignant cancer cells to assess their anticancer activity. The molecular docking study shows that the complex has a better binding affinity for 3DK8 (Protein Data Bank ID), leading to a higher inhibition constant and interactions.

Development of Ti-Zr-Mn based AB2 type metal hydrides alloys for an 865 bar two-stage hydrogen compressor

This study reports the development of a new Ti-Zr-Mn-based AB2 type hydrogen storage alloys for a two-stage metal hydride hydrogen compressor (MHHC). The hydrogen storage alloys are designed to compress hydrogen from 35 to 865 bar within a temperature difference of 115 °C. High-pressure PCT measurements up to 700 bar were carried out to test the performance of the alloys. The alloys' hysteresis and the plateau slope were reduced by optimizing the composition. The introduction of fugacity correction into the Van't hoff equation reduces the deviation between calculation and actual pressure to 24 bar at a pressure above 350 bar. A precise relation between the Ti/Zr ratio and the desorption pressure is described and helps make a correct design of the alloy composition. The designed alloy shows looses less than 1% of the capacity over 3000 full cycles. The desorption plateau pressure of the alloy is constant within 92% during the whole cycling process. A 2 stages compressor working with two types of alloys offers compression with a temperature range between -20 and 95 °C for the refueling hydrogen vehicles up to 865 bar.

Investigation for the hydrogen storage properties of XCrH3 (X=Na, K) and KYH3(Y[dbnd]Mo, W) perovskite type hydrides based on first-principles

Perovskite type hydrides have emerged as a focal point in hydrogen storage applications as potential candidates in recent years. However, the currently synthesized perovskite hydrogen storage materials suffer from high hydrogen desorption temperatures and unstable reactions. To identify promising perovskite hydrogen storage materials, this study explores the hydrogen storage properties of XCrH3 (X = Na, K) and KYH3 (YMo, W) based on first-principles (FPs) calculations. The results indicate that NaCrH3 and KCrH3 exhibit half-metallic properties, while KMoH3 and KWH3 are metallic materials with high hydrogen storage safety. Mechanical property analysis reveals that NaCrH3 exhibits the highest hardness, indicating better stability for hydrogen storage. Thermodynamic analysis shows that KCrH3 has a lower hydrogen desorption temperature than the other three compounds, with NaCrH3 having the second-lowest. The gravimetric hydrogen storage capacities of NaCrH3, KCrH3, KMoH3, and KWH3 are 3.85 wt%, 3.21 wt%, 2.19 wt%, and 1.34 wt%, respectively. Overall, NaCrH3 demonstrates superior gravimetric hydrogen storage capacity, stability, and safety, making it a promising candidate for new perovskite type hydrogen storage materials.

HOFs structured CN template enables the dual regulation of Cu–O and Cu–N active sites in porous Cu-g-CN for synergistic photo-Fenton process

Photo-Fenton catalysis with strong oxidation potential and cyclic stability represents a promising technique for addressing the escalating environmental challenges. However, the photo-Fenton activity using Fe/Cu doped graphitic carbon nitride (g-CN) catalysts is significantly hindered by the limited reaction interface and non-tunable surface-active sites. Herein, we present a novel CN polymer type hydrogen bonded organic framework (CN-HOFs) template derived Cu-g-CN (Cu/CH-g-CN) based hybriding catalyst (CN-HOFs/Cu/CH-g-CN), which process greatly optimized surface features for high-performance photo-Fenton reaction with exceptional durability in a broad pH range of 3–11. Importantly, the distinctive porous structure of CN-HOFs template offers not only high specific surface area, but also the possibility to regulate Cu active sites. The coexistence of Cu–O and Cu–N active sites is identified by XPS, which facilitates the separation and migration of photogenerated charges, expediting the redox cycle. The synergistic photo-Fenton reaction boosted by the porous CN-HOFs structure and the dual Cu active sites (Cu–O and Cu–N) was verified by degradation activity of tetracycline. Under visible light irradiation at a concentration of 20 mg/L, the degradation efficiency reaches nearly 100% within 20 min, with exceptional cycling stability. Further investigations have revealed that the Cu–O active site is conducive to the adsorption of organic pollutants, while the Cu–N active site promotes electron transfer, accelerates the cyclic conversion of Cu+ and Cu2+. The dual copper active site is beneficial for the generation of hydroxyl radicals and the stable operation of the catalyst, resulting in significant photo-Fenton activity. This work underscores the importance of regulating the nanoscale morphology and electronic structure of photofunctional catalysts, not only to increase the active sites for photo-Fenton reactions but also to facilitate charge transfer and the cycling of active metal ions, thereby improving the sustainability of heterogeneous photo-Fenton process.

Ab initio Modeling of Hydrogen Bonding of Remdesivir and Adenosine with Uridine.

Remdesivir (RDV) emerged as an effective drug against the SARS-CoV-2 virus pandemic. One of the crucial steps in the mechanism of action of RDV is its incorporation into the growing RNA strand. RDV, an adenosine analogue, forms Watson-Crick (WC) type hydrogen bonds with uridine in the complementary strand and the strength of this interaction will control efficacy of RDV. While there is a plethora of structural and energetic information available about WC H-bonds in natural base pairs, the interaction of RDV with uridine has not been studied yet at the atomic level. In this article, we aim to bridge this gap, to understand RDV and its hydrogen bonding interactions, by employing density functional theory (DFT) at the M06-2X/cc-pVDZ level. The interaction energy, QTAIM analysis, NBO and SAPT2 are performed for RDV, adenosine, and their complex with uridine to gain insights into the nature of hydrogen bonding. The computations show that RDV has similar geometry, energetic, molecular orbitals, and aromaticity as adenosine, suggesting that RDV is an effective adenosine analogue. The important geometrical parameters, such as bond distances and red-shift in the stretching vibrational modes of adenosine, RDV and uridine identify two WC-type H-bonds. The relative strength of these two H-bonds is computed using QTAIM parameters and the computed hydrogen bond energy. Finally, the SAPT2 study is performed at the minima and at non-equilibrium base pair distances to understand the dominant intermolecular physical force. This study, based on a thorough analysis of a variety of computations, suggests that both adenosine and RDV have similar structure, energetic, and hydrogen bonding behaviour.

Multi‐dimensional stimulus response organic silicone polymer elastomer and its application

AbstractThis work investigated the influence of melamine up to 15 wt% on the stimulation response properties of organic silicone polymer elastomer. The opacity of organic silicone film was attributed to the addition of melamine. For silicone and melamine composite thin films, deformation was increased from 152 to 172%, because the density of NH···O type hydrogen bond decreased the thermal motion of the polymer chain. The thin film of fluorescence and phosphorescence spectra indicated that the maximum luminescence wavelength red‐shifted about 14 nm. The Elastomer with melamine exhibited two‐dimensional stimulus response performance with the change of scale shape‐time‐afterglow emission properties. The phosphorescence of the silicone composite film was derived from the energy donor of melamine. In summary, the study provides detailed guidelines for the preparation of multi‐dimensional organic room temperature phosphorescent elastic materials.

Study of different interactions in piperazine benzoate and its effect on biological properties: Experimental and theoretical approach

Piperazine benzoate (PPB), an antibacterial molecule, was synthesized and characterized using FT-IR, FT-Raman, UV, and NMR spectra as well as biological research. The optimized geometry of the molecule was performed using Gaussian'09w programme at B3LYP with 6–311G++(d,p) basis set. Hyper conjugative interaction σ(CH) → σ*(OH) enhances NH…O interaction and C-H…O interaction arises mainly from charge transfer between the molecules. The electronic transitions in the molecule were exhibited by comparing the UV–vis spectrum with the observed spectrum using the TD-DFT method in gaseous phase. FMO analysis, natural charge analysis, and global chemical reactivity descriptors methods were investigated. PPB is a soft molecule with significant polarizability and chemical reactivity because of its low molecular orbital energy gap. Normal coordinate analysis (NCA) was used to determine the detailed interpretation of the fundamental modes. The chemical shifts of the molecule were determined from the recorded 13C and 1H NMR spectra using the gauge independent atomic orbital (GIAO) method. Using NBO analysis, concerns related to molecular stability and bond strength have been presented. The topological properties were studied using MEP, ELF, and LOL maps. From AIM findings, the PPB is defined by two BCPs, one each for an ON…H and CO…H type hydrogen bond. Through RDG investigation, the interactions inside the PPB molecule were examined. The interaction areas in the molecular structure of PPB are confirmed by the RDG graph data. PPB's absorption rate was 78.18 percent. This figure led to the conclusion that PPB had the highest percentage of absorption. Bacterial proteins were used for molecular docking, and docking parameters were derived. Based on Lipinski's rule of five, drug similarity was determined, and the ADMET variables were also predicted.

Design strategy of polyamine for CO2 absorption guided by a novel descriptor of hydrogen bond strength

Mixed amine solutions have been proposed as a promising method for improving the efficiency of CO2 adsorption. However, the process of experimentally screening the performance of different amine pairings can be labor-intensive. Here, a novel descriptor was proposed for the proton transfer energy barrier (Eb) to accelerate this process. The Eb of the proton transfer process was calculated using density functional theory (DFT) for 42 mixed systems. The independent gradient model based on Hirshfeld partition (IGMH) found the N–H⋯N type hydrogen bond (HB) is the dominant factor for the interactions. Based on the Atoms-In-Molecules (AIM) approach, the stronger the hydrogen bond, the lower the Eb of the proton transfer process. Three descriptors were identified (electron density (ρ-BCP), energy density (E(r)), and the electron localization function (ELF)) for linking the energy barrier to the strength of HBs. Surprisingly, this descriptor can also be applicable to tri-mixed amine systems, with a high square of the correlation coefficient (R2 > 0.8). Using this descriptor, the Eb of the proton transfer process for the quaternary mixed amines system was successfully predicted. We successfully build the relationship between the hydrogen bond strength and the reaction energy barrier, providing theoretical guidance for the design of mixed amines.

Development of a condensing-type hydrogen liquefaction system for improving cooling efficiency and long-term storage

In this study, the experimental investigations for production of liquid hydrogen were conducted using a manufactured condensing-type hydrogen liquefaction device. A direct-cooling type hydrogen liquefier was designed, fabricated, and tested using a commercially available cryo-coolers, heat pipe, ortho-para converter, LN2 shield, and LN2 pre-cooler. In order to effectively carry out the experimental investigations in the presence of two cryo-coolers and LN2 shield in addition to the small-scale liquefaction system, this study introduced the new experimental system based on the cryogenic techniques. The production of liquid hydrogen could be achieved just by controlling the temperature and pressure inside the storage vessel. The cooling time of the vessel was reduced by approximately 100 min using new experimental system. The total time required to produce the same amount of liquid hydrogen, around 20L, was reduced by approximately 200 min. The experiments successfully demonstrated the liquefaction of hydrogen gas in the vessel at a rate of approximately 3.5L/h, corresponding to a level meter reading of 14.5 cm (6.95 % of the vessel's height). Therefore, the cooling time of the vessel and the total time required for liquid hydrogen production were found to be significantly influenced by the gas used to cool the initial container and the presence of LN2 shield.

Crucial role of Mg on phase transformation and stability of Sm–Mg–Ni-based AB2 type hydrogen storage alloy

Rare earth–Mg–Ni-based alloys are promising candidate for high-capacity hydrogen storage materials, and Mg is the key elements to maintain its crystal structure stable. In order to understand the role of Mg element in rare earth–Mg–Ni based alloys, the alloys with the composition of RE1–xMgxNi1.97Co0.03Al0.07 (RE = Sm0.80Y0.20; x = 0.35, 0.44, 0.52) were synthesized by powder sintering treatment. The increasing Mg content promotes the phase transformation from SmNi2 (Fd-3 m group) phase to MgCu4Sn-type (F-43 m group) phase. First-principle calculations and XRD simulations show that Mg element is reasonably approximated as the para-position substitution of rare earth elements at 4c sites when it enters into the unit cell of SmNi2 phase. The Sm0.38Y0.10Mg0.52Ni1.93Co0.03Al0.05 alloy with Mg fully occupying the 4c sites forms a stable structure, and it shows flat hydrogen absorption/desorption platforms, with a hydrogen absorption capacity of 1.12 wt%. Meanwhile, it has more excellent cycling stability. After 20 cycles of hydrogen absorption, the crystal structure of the alloy still maintains MgCu4Sn-type phase, and the capacity retention rate can reach 94.42 %.

Nanocomposite HKUST-1@polysulfone membrane for the adsorptive removal of tetracyclines in waters

To mitigate the presence of tetracyclines in water, it is essential to implement proper wastewater treatment processes that can effectively remove these compounds. In this work we develop a polymeric filtration membrane functionalized with nanocrystals of a metallic organic framework, designated by HKUST-1. The membrane was evaluated for the remotion of oxytetracycline (OTC), tetracycline (TC), and chlortetracycline (CTC) in water samples. The membrane was fabricated using polysulfone (PSU), polyethyleneglycol (PEG), MOF (HKUST-1), and N-methyl-2-pyrrolidone (NMP) through the nonsolvent induced phase separation (NIPS) method. The membrane that presents the best antibiotic rejection characteristics was prepared with 15 % (w/w) PSU, 3 % (w/w) PEG, 1 % (w/w) HKUST-1, and 81 % (w/w) N-methyl-2-pyrrolidone (NMP). This membrane exhibited a pure water flux of up to 76.2 L.m−2.h−1, approximately 40 times more than the one achieved for pristine membranes. Once determined the best membrane composition, a physical–chemical characterization of membrane was done. A high antibiotic rejection rate was obtained for OTC, TC, and CTC, around 91 %, 91 %, and 99 % respectively. The pH of solutions has a strong influence on membrane rejection. The results suggest that intermolecular forces such as π-π type interactions and hydrogen bonds exist between the neutral molecules of tetracyclines (pH > pKa1 and < pKa2) and HKUST-1@PSU MMM, which are greater than the electrostatic forces at pH < pKa1 or pH > pKa2. Furthermore, FTIR spectra demonstrate the formation of a Cu-tetracycline complex as another adsorption mechanism. Finally, the interaction of the tetracyclines in the mixture on the removal performance was evaluated. The study revealed that chlortetracycline (CTC) exhibited superior removal performance, even over extended periods of time, despite having a lower initial concentration in the mixture. This innovative membrane represents a new generation of highly efficient filter systems specifically designed for water purification purposes.

Combined density functional theory and molecular dynamics analyses on Lithium/Sodium ion interaction and diffusion in gel polymer electrolytes with poly-vinylidene fluoride scaffold, propylene carbonate/Ionic Liquid solvent, and perchlorate salt

Choice of a proper electrolyte is very crucial to enhance the overall performance of a metal-ion battery. In this work, dispersion corrected density functional theory and classical molecular dynamics simulations are carried out to explore the metal ion (Li+ and Na+) interaction and diffusion through polyvinylidene fluoride (PVDF)-based gel polymer electrolytes. Four types of polymer/solvent/salt electrolyte systems are investigated considering PVDF scaffold for each case, and conventionally used propylene carbonate and rarely used, albeit cheaper, ionic liquid [BMIM][ClO4] as solvent, along with metal perchlorate salts LiClO4 and NaClO4. Inter-unit interactions within the electrolyte clusters, electrolyte uptake, and electrochemical stability of the electrolytes are explained by gas-phase DFT analyses, considering the polymer/solvent/salt components in 1:1:1 molecular ratio. Diffusion of the ions and ionic conductivity of the electrolytes are explored by MD simulation referring to two different size and time scales. From the DFT-based non-bonding interaction analyses, metal ions are found to exhibit strong non-covalent interactions with the adjacent O and F atoms, where the O atoms are parts of PC and [ClO4]- ions, and F atoms are from the PVDF chains. [BMIM]+, [ClO4]-, and PVDF are found to interact through weak van der Waals type hydrogen bonds. Both DFT and MD calculations suggest that, Li+ and Na+ ions are primarily coordinated with [ClO4]- ions. Dynamics studies confirm that for PVDF/IL/salt, total ionic conductivity is predominated by [BMIM]+ and [ClO4]-, exhibiting lower metal ion diffusivity as compared to PC-containing electrolytes. For both Li- and Na-ion systems, owing to the availability of higher number of charge carriers, electrolytes containing ILs show higher ionic conductivity compared to those containing PC as the solvent.

Theoretical and Experimental Study of CO2 Absorption by N-2-ethylhexylethylenediaminium-TFS Type Protic Ionic Liquid

The CO2 absorption using the mixture of ethylenediaminium type protic ionic liquid [HEtHexen][TFS] and H2O with different molar ratio was investigated by the measurement of pH, density, viscosity and conductivity at 30°C. Meanwhile, we studied the hydrogen bonding between [HEtHexen][TFS] and CO2 using DFT calculation, the result of the interaction energy, vibration frequency and second-order perturbation energy, etc. shows that a weak or medium strength N-H···O type hydrogen bonding occurred between [HEtHexen][TFS] and nCO2 (n=1−4). The result of experimental and theoretical study indicates that one [HEtHexen][TFS] molecule absorbed a maximum of three molecules of CO2.

Binding of Mammea A/AA (MA) to calf thymus DNA revealed by the ratiometric absorbance of MA in the UV-visible range molecular dynamic simulations and TD-DFT calculations

The in vitro anti-proliferative activity of MA ( 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(3-methyl-1-oxobutyl)-4-phenyl[1]2H-[1]benzopyran-2-one)on a variety of cancer cells was previously demonstrated. This work strives to understand the mechanisms by which MA exerts this biological activity. Thereafter, the binding of MA to calf thymus DNA was studied by monitoring the change in the UV-visible absorbance of MA. It was found that, the response of MA to binding with calf thymus DNA is characterised by an increase in the AS/AL ratio of the absorbance of the longest wavelength absorption band to the shortest one, and the appearance of a new band at about 377 nm assigned to S0→S1 transition, which is red shifted as compared to free MA. From the bands ratio, the binding constant is found to be 4.3x105 M−1, indicating strong binding. The deduced binding free energy, enthalpy and entropy are −7.7 kcal/mol, −10.89 ± 0.28 kcal/mol and −54.46 ± 4 J/K, respectively, indicating that MA binds to DNA by a non-bonding Van der Waals type interactions and hydrogen bonds. Further study with classical molecular dynamics shows that MA binds to DNA by intercalation, where it is positioned between two AT base pairs. Unlike isolated MA, TDDFT calculations on ten images extracted from the MD trajectory show that, the frontier molecular orbitals of the complex are distributed over the DNA and MA. This indicates a strong stacking interaction and then explains the hypochromism and the red shift of the S0→S1 transition. The present work demonstrates the potency of MA as antitumor compound and as absorbance-based molecular probe. Communicated by Ramaswamy H. Sarma

Design and operation performance of the plate-heat transfer type hydrogen production reactor for bio-methanol reforming

In this paper, the plate-heat transfer type bio-methanol steam reforming reactor for hydrogen fuel cell vehicles and its operation performance was studied. The structure of the plate-heat transfer type for bio-methanol reforming has been designed and optimized with the application parameters of hydrogen production capacity, hydrogen production rate, bio-methanol conversion rate, volume limitation. Results showed the catalyst particle size has little influence when it less than 0.85 mm; However, when the catalyst loading was 20 g and the feed rate of bio-methanol solution was 1.5 mL/min, the effect of reforming bio-methanol was the best. At this time, the specific hydrogen production was 64.062 mL/gcat.min, the hydrogen production rate was 21.354 mL/s, the bio-methanol conversion rate was 82.25%. This paper can provide scientific reference for further research and development of high-efficiency and low-cost bio-methanol reforming hydrogen production equipment.

Synthesis, molecular structure, spectral characterization, and biological activities of ethyl 2-(4-(4-chlorobenzyl)-3-methyl-6-oxopyridazin-1(6H)-yl)acetate

The structure of the ethyl 2-(4-(4-chlorobenzyl)-3-methyl-6-oxopyridazin-1(6H)-yl)acetate (COAP) was revealed using single crystal X-ray diffraction method, was solved and refined using the Bruker SHELXTL Software Package, using the space group P 1 21/n 1, with Z = 4 for the formula unit, C16H17ClN2O3. Its spectroscopic and electronic properties were investigated by spectroscopic methods such as 1H and 13C NMR, FT-IR and UV–vis. The electronic structure properties of the compound were investigated with quantum mechanical calculations. It was observed that crystal packaging is provided by CH…O type hydrogen bonds. Also, spectroscopic properties such as FT-IR vibrational wave numbers, proton and carbon NMR chemical shifts and UV–vis. absorption parameters were calculated. In addition, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) analyses and Molecular Electrostatic Potential (MEP) surface, NBO analysis were computed to understand the reactive regions of the title compound. All computations were performed by using DFT/B3LYP quantum chemical method with 6–311++G(d,p) basis set to compare with the experimental results. The calculations showed that HOMO orbitals localized on π and n orbitals of pyridazine while LUMO orbitals localized on π* orbitals of pyridazine. The major contribution to electronic transitions originated from HOMO LUMO transition calculated at 292.16 nm. Hirshfeld surface analysis was investigated to visualization van der Waals distances, and the space occupied by molecules and to determine the contact regions. The computed geometry parameters and vibrational wavenumbers were in good agreement with the experimental results. Moreover, the potential inhibitory activities of the compound were evaluated on enzymes α-glucosidase. Besides, the compound was tested for it potential in vitro anti-inflammatory activities by Heat induced hemolysis. The results showed that the product had a good percentage of heat induced Hemolysis inhibition.