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Modeling and optimization of characterization of nanostructure anodized aluminium oxide membranes
摘要： This study indicates the importance of statistical analysis and modeling to investigate the synthesis and optimization of anodized aluminium oxide (AAO) properties for template-assisted synthesis of nanostructure particles. The response surface methodology was used to optimize pore size and porosity of AAO. The impacts of four main parameters including type of acidic electrolyte, concentration of acid, bath temperature and electrical potential of anodization on characterization of AAO were investigated. Statistical analysis showed that the linear and quadratic terms of these variables had significant effects. Based on the statistical analysis, a possible mechanism of the anodization was proposed. The proposed mechanism helped us to develop an analytical model. The analytical model could predict the experimental results with an appropriate accuracy. Results indicated the rate-limiting reaction in anodization process is water dissociation which was conducted at the pore bottom of the AAO. In addition, concentrated electrical field at pore base induced water splitting so that the activation energy of water dissociation decreased ten times and reached to 9898.5 J/mol.
关键词： Statistical analysis,Anodized aluminium oxide,Electrochemical synthesis,Pore perforation,Nanoporous materials
更新于2025-09-23 15:23:52
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Chiral Analysis || Quantitative Chiral Analysis by Molecular Rotational Spectroscopy
摘要： This chapter presents early results from the emerging field of quantitative chiral analysis by molecular rotational spectroscopy. The focus is on the development of measurement techniques to solve the challenging analytical chemistry problem of determining the ratios of all stereoisomers for a chiral molecule. This analysis becomes particularly challenging as the number of chiral centers in the molecule increases. Furthermore, this area of spectroscopy has the goal of creating measurement techniques that can be used directly on complex chemical mixtures to perform chiral analysis without the need of chemical separation by chromatography. Examples of chemical samples that fall into this category include natural products like essential oils from plants that are a rich mixture of volatile species and reaction flask samples where stereospecific chemical reactions are performed and which contain unreacted reagents, desired and undesired reaction products, and solvents in the mixture.
关键词： stereoisomers,chiral tag,diastereomers,molecular rotational spectroscopy,chirality,enantiomers,three-wave mixing,analytical chemistry,quantitative chiral analysis
更新于2025-09-23 15:23:52
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Q-graphene-scaffolded covalent organic frameworks as fluorescent probes and sorbents for the fluorimetry and removal of copper ions
摘要： Metal-free fluorescent covalent organic frameworks (COFs) were synthesized initially with Q-Graphene (QG) scaffolds by the one-step covalent reactions of melamine-aldehyde and phenol-aldehyde poly-condensations using paraformaldehyde. It was discovered that onion-like hollow QG, which consists of multi-layer graphene and different carbon allotropes having a high proportion of folded edges and surface defects, could endow the scaffolded COFs with enhanced green fluorescence and environmental stability. Unexpectedly, they could exhibit the powerful absorption for Cu2+ ions resulting in the specific quenching of fluorescence. A fluorimetric strategy with QG-scaffolded COFs was thereby developed to probe Cu2+ ions separately in blood and wastewater with the linear concentration ranges of 0.0010 - 10.0 μM (limit of detection of 0.50 nM) and 0.0032 - 32.0 μM (limit of detection of 2.4 nM), respectively, promising the potential applications for the field-applicable monitoring of Cu2+ ions in the clinical and environmental analysis fields. In addition, the prepared COFs sorbents were employed to absorb Cu2+ ions in wastewater showing high removal efficiency. More importantly, such an one-pot fabrication route with hollow QG scaffolds may be tailorable extensively for the preparation of a variety of metal-free multifunctional COFs with enhanced fluorescence, water solubility, environmental stability, and metal removal capability.
关键词： Q-Graphene Scaffold；Covalent Organic Frameworks；Fluorescent Analysis；Removal Sorbents；Copper Ions
更新于2025-09-23 15:23:52
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Cu and Zr surface sites in photocatalytic activity of TiO2 nanoparticles: The effect of Zr distribution
摘要： The present work is focused on the role of ZrO2 modification in the performance of CuO modified TiO2. Zirconia loading leads to formation of more resistant photocatalytic layers compared to samples modified with only copper containing species. Surface modification of mixed phase TiO2 with CuO/ZrO2 improves the degradation of Reactive blue 19 dye under simulated solar irradiation. An in-depth investigation of the catalysts showed that in case of CuO/ZrO2 modification, the covering of the TiO2 surface with zirconium containing species prevents morphological and harmful energetic changes induced by copper species formed on the rutile TiO2 phase at a higher copper loading.
关键词： Hammett indicators,titanium dioxide,surface modification,XAS analysis,surface acidity
更新于2025-09-23 15:23:52
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Mapping the thermal structure and minor species of Venus mesosphere with ALMA submillimeter observations
摘要： Context. Water vapor and sulfur compounds are key species in the photochemistry of Venus mesosphere. These species, together with mesospheric temperatures, exhibit drastic temporal variations, both on short timescales (diurnal and day-to-day) as well on long timescales, far from being understood. Aims. We targeted CO, SO, HDO and SO2 transitions in the submillimeter range using the Atacama Large Millimeter Array (ALMA) to study their spatial and temporal variations. Methods. Four sets of observations were acquired on different dates in November 2011 during the first ALMA Early Science observation Cycle 0. Venus angular diameter was about 11'' with an illumination factor of 92%, so that mostly the day side of the planet was mapped. Assuming a nominal CO abundance profile, we retrieved vertical temperature profiles over the entire disk as a function of latitude and local time. Temperature profiles were later used to retrieve SO, SO2, and H2O. We used HDO as a tracer for water assuming a D/H enrichment of 200 times the terrestrial value. Results. We derived 3D maps of mesospheric temperatures in the altitude range 70?105 km. SO, SO2, and H2O are characterized by a negligible abundance below ～85 km followed by an increase with altitude in the upper mesosphere. Disk-averaged SO abundances present a maximum mixing ratio of 15.0 ± 3.1 ppb on November 26 followed the next day by a minimum value of 9.9 ± 1.2 ppb. Due to a very low S/N, SO2 could only be derived from the disk-averaged spectrum on the first day of observation revealing an abundance of 16.5 ± 4.6 ppb. We found a SO2/SO ratio of 1.5 ± 0.4. Global maps of SO reveal strong variations both with latitude and local time and from day to day with abundance ranging from <1 to 15 ppb. H2O disk-averages retrievals reveal a steady decrease from November 14 to 27, with the abundance varying from 3.6 ± 0.6 ppm on the first day to 2.9 ± 0.7 ppm on the last day. H2O maps reveal a slightly higher abundance on the evening side compared to the morning side and a strong depletion between the first and the second day of observation.
关键词： planets and satellites: individual: Venus,methods: data analysis,planets and satellites: atmospheres,submillimeter: planetary systems,instrumentation: interferometers,radiative transfer
更新于2025-09-23 15:23:52
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Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics
摘要： We propose an “automatic” approach to analyze the results of the on-the-fly trajectory surface hopping simulation on the multi-channel nonadiabatic photoisomerization dynamics by considering the trajectory similarity and the configuration similarity. We choose a representative system phytochromobilin (PΦB) chromophore model to illustrate the analysis protocol. After a large number of trajectories are obtained, it is possible to define the similarity of different trajectories by the Fréchet distance and to employ the trajectory clustering analysis to divide all trajectories into several clusters. Each cluster in principle represents a photoinduced isomerization reaction channel. This idea provides an effective approach to understand the branching ratio of the multi-channel photoisomerization dynamics. For each cluster, the dimensionality reduction is employed to understand the configuration similarity in the trajectory propagation, which provides the understanding of the major geometry evolution features in each reaction channel. The results show that this analysis protocol not only assigns all trajectories into different photoisomerization reaction channels but also extracts the major molecular motion without the requirement of the pre-known knowledge of the active photoisomerization site. As a side product of this analysis tool, it is also easy to find the so-called “typical” or “representative” trajectory for each reaction channel.
关键词： trajectory similarity,multi-channel nonadiabatic photoisomerization dynamics,Fréchet distance,dimensionality reduction,phytochromobilin chromophore,on-the-fly surface-hopping simulation,configuration similarity,clustering analysis
更新于2025-09-23 15:23:52
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G-quadruplex specific dye-based ratiometric FRET aptasensor for robust and ultrafast detection of toxin
摘要： G-quadruplex specific dyes are powerful tools for probing nucleic acid structures. Among nucleic acids, aptamers are of great interest, and widely exploited to construct versatile bioassays. Herein, based on G-quadruplex selective dye, thioflavin T (ThT), for probing the intrinsic structure of aptamers, we proposed a ratiometric fluorescence resonance energy transfer (FRET) aptasensor enabling robust and ultrafast detection of toxin. The binding of target ochratoxin A (OTA) would destruct the G-quadruplex structure of aptamer. It would lead to the detachment of ThT dye from aptamer which diminished the FRET effect between ThT and terminal-labeled dye, thus allowing quantification of OTA via FRET signals. The FRET aptasensor would confer an enhancement of 76.9% of signal to background ratio compared to the ThT-based non-FRET aptasensor. Remarkably, the FRET mechanism would eliminate the signal fluctuation resulted from varied probe concentration, thus benefiting the robustness of the assay. The aptasensor could achieve a detection of limit of 0.38 ng/mL for OTA detection. And the detection of OTA could be finished within 30 s. Besides, the assay was successful in analyzing OTA in coffee and oat samples with recoveries rate of 93.93%–107.59%. Therefore, G-quadruplex specific dye-based probing and FRET method would be a compelling design strategy for aptasensor, and may facilitate their practical application in food safety and environmental screening.
关键词： Fluorescence resonance energy transfer,G-quadruplex specific dyes,Homogeneous analysis,Toxin,Thioflavin T,Aptamer
更新于2025-09-23 15:23:52
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Photocatalytic hydrogen production by biomimetic indium sulfide using Mimosa pudica leaves as template
摘要： Biomimetic sulfur-deficient indium sulfide (In2.77S4) was synthesized by a template-assisted hydrothermal method using leaves of Mimosa pudica as a template for the first time. The effect of this template in modifying the morphology of the semiconductor particles was determined by physicochemical characterization, revealing an increase in surface area, decrease in microsphere size and pore size and an increase in pore volume density in samples synthesized with the template. X-ray photoelectron spectroscopy (XPS) analysis showed the presence of organic sulfur (S-O/S-C/S-H) and sulfur oxide species (eSO2, SO3^2-, SO4^2-) at the surface of the indium sulfide in samples synthesized with the template. Biomimetic indium sulfide also showed significant amounts of Fe introduced as a contaminant present on the Mimosa pudica leaves. The presence of these sulfur and iron species favors the photocatalytic activity for hydrogen production by their acting as a sacrificial reagent and promoting water oxidation on the surface of the templated particles, respectively. The photocatalytic hydrogen production rates over optimally-prepared biomimetic indium sulfide and indium sulfide synthesized without the organic template were 73 and 22 mmol g^-1 h^-1, respectively, indicating an improvement by a factor of three in the templated sample.
关键词： Photocatalytic hydrogen production,XPS analysis,In2.77S4,Template-assisted hydrothermal
更新于2025-09-23 15:23:52
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MultOpt++: a fast regression-based model for the development of compositions with high robustness against scatter of element concentrations
摘要： Alloys-by-design is a term used to describe new alloy development techniques based on numerical simulation. These approaches are extensively used for nickel-base superalloys to increase the chance of success in alloy development. During alloy production of numerically optimized compositions, unavoidable scattering of the element concentrations occurs. In the present paper, we investigate the effect of this scatter on the alloy properties. In particular, we describe routes to identify alloy compositions by numerical simulations that are more robust than other compositions. In our previously developed alloy development program package MultOpt, we introduced a sensitivity parameter that represents the influence of alloying variations on the final alloy properties in the post-optimization process, because the established sensitivity calculations require high computational effort. In this work, we derive a regression-based model for calculating the sensitivity that only requires one-time calculation of the regression coefficients. The model can be applied to any function with nearly linear behavior within the uncertainty range. The model is then successfully applied to the computational alloys-by-design work flow to facilitate alloy selection using the sensitivity of a composition owing to the inaccuracies in the manufacturing process as an additional minimization goal.
关键词： sensitivity,CALPHAD,regression analysis,alloys-by-design,superalloys
更新于2025-09-23 15:23:52
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Detection of the adulteration of extra virgin olive oil by near-infrared spectroscopy and chemometric techniques
摘要： Introduction and Objectives: Due to the value of extra virgin olive oil (EVOO), adulteration has become an important issue in the industry, which has created demand for quick and inexpensive fraud detection testing. In contrast to many current food fraud detection methods, near-infrared spectroscopy (NIRS) can be inexpensive and convenient by minimizing sample preparation and measurement times. In this study, we developed a method using NIRS and chemometrics to detect adulteration of EVOO with other edible oil types that does not require sample preparation and can be completed in less than 10 min. Methods, Results, and Discussions: First, a single EVOO was adulterated with corn oil from 2.7% to 25% w/w. Spectra for the unadulterated sample and its adulterated counterparts were measured. A principal component analysis (PCA) scores plot showed separation between the adulterated mixtures and the unadulterated sample, which demonstrated that the developed method could detect as low as 2.7% w/w adulteration if an unadulterated sample of the oil in question is provided. To study adulteration detection without an unadulterated sample for reference, the spectra of unadulterated samples and samples adulterated with corn, sunflower, soybean, and canola oils were measured. A PCA with soft independent modelling of class analogy was used for adulteration detection. Lower limits of adulteration detection for corn, sunflower, soybean, and canola oils were found to be approximately 20%, 20%, 15%, and 10%, respectively. Conclusions: These results demonstrate that the developed method can be used to rapidly screen for adulterated olive oils.
关键词： principal component analysis,olive oil adulteration,chemometrics,NIR,spectroscopy
更新于2025-09-23 15:23:52