Hydrogen inhibition in wet dust removal systems by using L-aspartic: A feasible way of hydrogen explosion control measures

Alloy dust generated from automobile wheel hub grinding, after entering the wet dust collector, will react with water to produce hydrogen, thus exposing the entire ventilation and dust removal system to potential hydrogen explosion. In this paper, the inhibition mechanism and kinetic characteristics of different concentrations of L-Aspartic acid (L-Asp) on the reaction of Al_0.9Mg_0.1 alloy with water were studied with respect to adsorption morphology, chemical kinetic modeling and molecular dynamics (MD), using L-Asp as the environmentally-safe hydrogen inhibitor. The results show that within a given temperature interval, the hydrogen production rate of Al_0.9Mg_0.1 alloy dust decreases with increasing L-Asp concentration. When the L-Asp concentration exceeds 1.0g/L, the hydrogen evolution rate is almost zero. The calculated results of chemical kinetics agree with the Langmuir adsorption model, confirming that L-Asp is an ideal monolayer physical adsorption system on the surface of alloy particles. The FTIR and MD simulation results show that –NH₂ and –COOH groups in L-Asp molecules contribute greatly to the adsorption. The research results of this paper can help fundamentally avoid hydrogen generation in wet dust collectors and guarantee intrinsic safety.     

Suppression of different functional group modified powders on 9.5% CH4-air explosion and molecular simulation mechanism

Thiol and urea functionalized montmorillonite powders were successfully prepared by silane coupling agent treatments in this work. The pyrolysis characteristics, surface functional groups, and distribution of particle size of untreated montmorillonite powders (Mt), the hydroxyl functionalized montmorillonite (O–Mt), the urea functionalized montmorillonite (N–Mt), and the thiol functionalized montmorillonite (S–Mt), which was derived from the previous research, were respectively characterized by utilizing the thermogravimetric differential scanning calorimetry, Fourier transform infrared spectroscopy, as well as the laser particle analyzer. The suppression effect of the S–Mt, O–Mt, Mt, and N–Mt on a 9.5% CH₄ explosion was tested in the duct system (5 L). The obtained results indicated that N–Mt and O–Mt exhibited a better explosion suppression effect than Mt and S–Mt at the same mass concentration. Additionally, the methane/air explosion suppression mechanism of these powders could be explained by molecular simulation results that indicated the negatively electrophilic potential regions exist on the surface of O–Mt and N–Mt. Moreover, NH₄∙、 NCO∙ and ∙OH radicals, which can interrupt explosive chain reactions, were easily generated by N–Mt and O–Mt.     

Wood Modification Effects on Weathering of HDPE-Based Wood Plastic Composites

The effects of weathering on the constituents of wood and polymer matrix behavior in wood plastic composites (WPCs) were investigated. WPCs were produced from pine, extractives-free pine, and pine holocellulose fibers (60%) together with HDPE (40%). These composites were subjected to xenon-arc accelerated and outside weathering for a total of 1200 h and 120 days, respectively. The color and chemical changes that occurred on the surface of the WPCs were analyzed using a set of analytical techniques. For pine and extractive-free pine filled composites, the results showed that the total color change, lightness, and oxidation increased, while the lignin content decreased. In addition, the weight average molecular weight (Mw) and number average molecular weight (Mn) of extracted HDPE decreased with an increase in exposure time of the composites. However, HDPE crystallinity increased with longer exposure time. Lightness of holocellulose-based WPC changed the least while the change in its HDPE crystallinity was not significant compared to the other composite types. Therefore, holocellulose-based WPC may be preferred for applications where color stability is of high priority.     

Characterization of dissolved organic matter using high-performance liquid chromatography (HPLC)-size exclusion chromatography (SEC) with a multiple wavelength absorbance detector

High-performance liquid chromatography-size exclusion chromatography (HPLC-SEC) coupled with a multiple wavelength absorbance detector (200-445 nm) was used in this study to investigate the apparent molecular weight (AMW) distributions of dissolved organic matter (DOM). Standard DOM, namely humic acid, fulvic acid and hydrophilic acid, from the Suwannee River were tested to ascertain the performance and sensitivity of the method. In addition to four compounds groups: humic substances (Peak 1, AMW 16 kD), fulvic acids (Peak 2, AMW 11 kD), low AMW acids (Peak 3, AMW 5 kD), and low AMW neutral and amphiphilic molecules, proteins and their amino acid building blocks (Peak 4, AMW 3 kD), an new group that appears to include low AMW, 6-10 kD, humic substances was found based on investigating the spectra at various elution times. The spectroscopic parameter S_>365 (slope at wavelengths >365 nm) was determined to be a good predictor of the AMW of the DOM. The detector wavelength played an important role in evaluating the AMW distribution. For some fractions, such as the humic and low AMW non-aromatic substances, the error in measurement was ±30% as determined by two-dimensional chromatograms detected at an artificially selected wavelength. HPLC-SEC with multiple wavelength absorbance detection was found to be a useful technique for DOM characterization. It characterized the AMW distributions of DOM more accurately and provided additional, potentially important information concerning the properties of DOM with varying AMWs.     

Brood sex ratio is dependent on female mating status in polygynous great reed warblers

Females capable of adjusting the sex ratio of their offspring should be more fit than females lacking such an ability. In polygynous birds where breeding success in males is more strongly influenced by body size and/or attractiveness than in females, females might produce more sons when predicting good conditions or when mating with attractive males. Polygynous great reed warbler, Acrocephalusarundinaceus, males direct most of their feeding effort to the primary (first-hatching) nest and in these nests increase their feeding effort in relation to the brood sex ratio (proportion of sons). Therefore, with the expectation of well-nourished sons, we would predict that females which start breeding first within harems might produce more sons than those which start breeding later, and in anticipation of sons with good genes, that females mated to polygynous males might produce more sons than females mated to monogamous males. I took blood samples from hatchlings and determined the sex using DNA markers. The sex ratio of primary (monogamous and polygynous primary) broods is more male-biased (mean 0.58 males, n = 50) than that of secondary (polygynous secondary and tertiary) broods (mean 0.46, n = 25). Moreover, in the secondary broods with the largest clutch (five eggs), in which offspring are most likely to suffer food shortage, the sex ratio was distinctively female biased (mean 0.33, n = 10). In the primary broods, sex ratio was correlated to harem size. The results suggest that great reed warbler females modify the brood sex ratio to produce both well-nourished sons and sons with good genes, but the former effect is probably stronger than the latter factor. Received: 11 March 1998 / Accepted after revision: 23 May 1998     

MNLR and ANN structural group contribution methods for predicting the flash point temperature of pure compounds in the transportation fuels range

A QSPR method is presented for predicting the flash point temperature (FPT) of pure compounds in the transportation fuels range. A structural group contribution method is used to determine the flash point temperature using two techniques: multivariable nonlinear regression and artificial neural networks. The method was used to probe the structural groups that have significant contribution to the overall FPT of pure compounds and arrive at the set of 37 atom-type structural groups that can best represent the flash point for about 375 substances. The input parameters to the model are the number of occurrence of each of the 37 structural groups in each molecule. The neural network method was the better of the two techniques and can predict the flash point of pure compounds merely from the knowledge of the molecular structure with an overall correlation coefficient of 0.996 and overall average and maximum errors of 1.12% and 6.62%, respectively. The results are compared to the more traditional approach of the SGC method along with other methods in the literature.     

Anisotropic behavior of energetic materials at elevated pressure and temperature

First principles and molecular dynamics methods where used to study energetic materials (EM) of varying sensitivity, particularly nitromethane (NM) and pentaerythritol tetranitrate (PETN). Molecular and electronic structure, as well as anisotropic elastic properties, variation of charge distributions, and stress-strain behavior of these three materials were investigated. Information obtained from different levels of theory is useful to reveal and assess the anisotropic sensitivity of the studied systems. For NM, we observe a crystallographic phase transformation and a drastic change in its mechanical behavior. PETN is observed to be mechanically stable within the studied pressure range, with a marked anisotropic behavior when compressed at elevated temperatures.     

Revealing the characteristics of dissolved organic matter in urban runoff at three typical regions via optical indices and molecular composition

Dissolved organic matter (DOM) plays a major role in ecological systems and influences the fate and transportation of many pollutants. Despite the significance of DOM, understanding of how environmental and anthropogenic factors influence its composition and characteristics is limited, especially in urban stormwater runoff. In this article, the chemical properties (pollutant loads, molecular weight, aromaticity, sources, and molecular composition) of DOM in stormwater extracted from three typical end-members (traffic, residential, and campus regions) were characterized by UV–visible (UV–vis) spectroscopy, excitation-emission matrix spectroscopy combined with parallel factor analysis (EEM-PARAFAC), and ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS). There are three findings: (1) The basic properties of DOM in stormwater runoff varied obviously from three urban fields, and the effect of initial flush was also apparent. (2) The DOM in residential areas mainly came from autochthonous sources, while allochthonous sources primarily contributed to the DOM in traffic and campus areas. However, it was mainly composed of terrestrial humic-like components with CHO and CHON element composition and HULO and aliphatic formulas. (3) The parameters characterizing DOM were primarily related to terrestrial source and aromaticity, but their correlations varied. Through the combination of optical methods and UPLC-Q-TOF spectrometry, the optical and molecular characteristics of rainwater are effectively revealed, which may provide a solid foundation for the classification management of stormwater runoff in different urban regions.     

A novel chemical product design framework with the integration of safety and health aspects

Computer-aided molecular design (CAMD) technique is a powerful tool for the design of molecules that meet a set of desirable properties. In most of the CAMD problems, the molecular physical and thermodynamic properties are often selected as the target properties, while safety and health aspects were not taken into consideration. However, certain chemical substances may cause adverse effects to human's health after prolonged and repeated exposure. Therefore, in order to ensure that the generated molecule does not bring harm and health-related risks to the consumers, it is crucial to incorporate both inherent safety and health into the existing CAMD techniques. In this work, a novel chemical product design methodology has been developed to integrate both safety and health aspects into the CAMD framework presented by a single optimisation model. The measurement of safety and health indicators are based on the molecular properties that have impact on both of these aspects. Each property is assigned with an index or penalty value based on the degree of potential hazards. A molecule with a higher index value has a higher hazard level and vice versa. Hence, a molecule that satisfies the target properties and has a low penalty value will be selected as the most reasonable choice. This new approach ensures that a product that possesses the desirable properties, and at the same time meets the safety and health criteria, is produced. A case study on the solvent design for gas sweetening process has been carried out to determine the optimal molecule.