Design Strategy of Microneedle Systems for Skin Wound Healing: Based on the Structure of Tips and Therapeutic Methodologies.

The skin, being the largest organ of the human body, is susceptible to damage resulting in wounds that are vulnerable to pathogenic attacks and fail to provide effective protection for internal tissues. Therefore, it is crucial to expedite wound healing. In recent years, microneedles have garnered significant attention as an innovative drug delivery system owing to their noninvasive and painless administration, simplified application process, precise control over drug release, and versatile loading capabilities. Consequently, they hold immense potential for the treatment of skin wound. This review presents a comprehensive design strategy for the microneedle system in promoting skin wound healing. First, the process of skin wound healing and the characteristics of specific wounds are elucidated. The design strategies for microneedles are subsequently presented and classified based on their structural and therapeutic methodologies. Finally, a succinct recapitulation of the previously discussed points and a prospective analysis are provided.

Spinel-Based ZnAl2O4: 0.5%Cr3+ Red Phosphor Ceramics for WLED.

To address the issue of the lack of red light in traditional Ce3+: YAG-encapsulated blue LED white light systems, we utilized spark plasma sintering (SPS) to prepare spinel-based Cr3+-doped red phosphor ceramics. Through phase and spectral analysis, the SPS-sintered ZnAl2O4: 0.5%Cr3+ phosphor ceramic exhibits good density, and Cr3+ is incorporated into [AlO6] octahedra as a red emitting center. We analyzed the reasons behind the narrow-band emission and millisecond-level lifetime of ZAO: 0.5%Cr3+, attributing it to the four-quadrupole interaction mechanism as determined through concentration quenching modeling. Additionally, we evaluated the thermal conductivity and thermal quenching performance of the ceramic. The weak electron-phonon coupling (EPC) effects and emission from antisite defects at 699 nm provide positive assistance in thermal quenching. At a high temperature of 150 °C, the thermal conductivity reaches up to 14 W·m-1·K-1, and the 687 nm PL intensity is maintained at around 70% of room temperature. Furthermore, the internal quantum efficiency (IQE) of ZAO: 0.5%Cr3+ phosphor ceramic can reach 78%. When encapsulated with Ce3+: YAG for a 450 nm blue LED, it compensates for the lack of red light, adjusts the color temperature, and improves the color rendering index (R9). This provides valuable insights for the study of white light emitting diodes (WLEDs).

Molecular-level transformations of biomass burning-derived water-soluble organic carbon during dark aqueous OH oxidation: Insights from absorption, fluorescence, high-performance size exclusion chromatography and high-resolution mass spectrometry analysis.

Biomass burning (BB) releases large amounts of water-soluble organic carbon (WSOC), which would undergo heterogenous oxidation processes that induce transformations in both molecular structures and compositions within BB WSOC. This study designed an aqueous oxidation initiated by OH radicals in the absence of light for WSOC extracted from smoke particles generated by burning of corn straw and fir wood. The BB WSOC was comprehensively characterized using a combination of UV-visible spectra, excitation-emission matrix fluorescence in conjunction with parallel factor analysis (EEM-PARAFAC), high-performance size exclusion chromatography (HPSEC), and high-resolution mass spectrometry (HRMS) analyses. Over the course of oxidation, both chromophores and fluorophores exhibited gradual decreases. Moreover, EEM-PARAFAC revealed a preferential degradation of larger-sized protein-like/phenol-like organic matters, accompanied by the accumulation and/or formation of humic-like substances in aged BB WSOC. HPSEC analysis showed notable changes in molecular weight (MW) distributions for both types of BB WSOC during oxidation. Specifically, high MW species (>1 kDa) displayed a tendency to form along with oxidation, possibly attributed to the formation of assemblies via intermolecular weak forces. After oxidation, evidence of CHO compound degradation and enrichment/formation of CHON compounds was observed for both types of BB WSOC. Remarkably, the resistant, degraded and produced molecules for BB WSOC were dominated by CHO (38-73 %) and lignin-like molecules (41-47 %), suggesting diverse responses to oxidation within these two groups. Furthermore, polyphenols experienced selective degradation, while CHON, aliphatic and poly-aromatic molecules tended to form during the oxidation process for both types of BB WSOC. In summary, this study provides a comprehensive understanding of the molecular-level transformations undergone by BB WSOC during dark aqueous OH oxidation. The findings significantly contribute to our insights into atmospheric evolution of BB WSOC, thereby playing a crucial role in accurately assessing their effects within climate models and informing policy decisions.

Investigating the molecular weight distribution of atmospheric water-soluble brown carbon using high-performance size exclusion chromatography coupled with diode array and fluorescence detectors.

Atmospheric brown carbon (BrC) contain amounts of organic species, but their molecular weight (MW) distributions is still poorly understood. This study applied high-performance size exclusion chromatography (HPSEC) coupled with a diode array detector (DAD) and fluorescence detector (FLD) to characterize the MW distributions of typical chromophores and fluorophores within water-soluble BrC. The investigation focused on the spring season, encompassing both typical urban and rural aerosols. Our results showed that chromophores (at 254 and 365 nm), and humic-like and protein-like fluorophores identified by excitation-emission matrix parallel factor analysis (EEM-PARAFAC) within BrC were broadly distributed along the MW continuum (∼50-20,000 Da). This suggests that BrC mainly comprises complex chromophores and fluorophores with heterogeneous molecular sizes. High-MW (HMW, >1 kDa) species (66%-74%) dominated the chromophores at 254 and 365 nm. However, the latter chromophores were enriched with more HMW species. This result suggested that the HMW chromophores might contribute more to BrC absorption at longer wavelengths. The PARAFAC-derived fluorescent components also exhibited different MW distributions. Three humic-like substances (HULIS) were all dominated by HMW fractions (51%-74%), but protein-like fluorescent component (PLOM) enriched low-MW (LMW, <1 kDa) species (60%-66%). Furthermore, the molecular size (i.e., weight-averaged and number-averaged MW) and the ratios between HMW and LMW species decreased in the order highly-oxygenated HULIS > less-oxygenated HULIS > PLOM, indicating that the fluorophores with longer Em were generally related to larger MW. To our knowledge, this is the first report on the molecular size of individual fluorescent components within aerosol BrC. The results obtained here enhanced our knowledge of heterogeneous composition, complex physicochemical properties, and potential atmospheric fates of aerosol BrC.

Surface Structure Analysis and Formaldehyde Removal Mechanism of Lotus Shell Biochar: An Experimental and Theoretical Perspective.

The adsorption of gaseous HCHO by raw lotus shell biochar carbonized at 500, 700, and 900 °C from the perspective of its internal crystal structure and surface functional groups was investigated by an integrated approach of experiments and density functional theory calculations. The results showed that lotus shell biochar carbonized at 700 °C had the best adsorption effect at a HCHO concentration of 10.50 ± 0.30 mg/m3, with an adsorption removal rate of 87.64%. The HCHO removal efficiency by lotus shell biochar carbonized at 500 and 900 °C was determined to be 80.96 and 83.07%, respectively. The HCHO adsorption on lotus shell biochar carbonized at 700 °C conformed to pseudo-second-order kinetics and was predominantly controlled by chemical adsorption. The Langmuir isotherm was the underlying mechanism for the monomolecular layer adsorption with a maximum adsorption capacity of 0.329 mg/g. The density functional theory calculations revealed that the adsorption of HCHO on the surface of CaCO3 and KCl in lotus shell biochar carbonized at 700 °C was a chemical adsorption process, with adsorption energies ranging from -64.375 to -87.554 kJ/mol. The strong interaction between HCHO and the surface was attributed to the electron transfer from HCHO to the surface, facilitated by metal atoms (Ca or K) and the oxygen atoms of HCHO. The carboxyl group on the surface of lotus shell biochar carbonized at 700 °C was identified as the key functional group responsible for HCHO adsorption. This study advanced our understanding of the environmental functions of inorganic crystals and surface functional groups in raw biochar and will enable the further development of biochar materials in environmental applications.

Insight into the evolution characteristics on molecular weight of compost dissolved organic matters using high-performance size exclusion chromatography combined with a two-dimensional correlation analysis.

The information on molecular weight (MW) characteristics of DOM and relevant evolution behaviors during composting are limited. In this study, DOM extracted from co-composting of chicken manure and rice husks were comprehensively analyzed by using high-performance size exclusion chromatography (HPSEC) combined with a two-dimensional correlation spectroscopy (2D COS) to explore the evolution characteristics of MW of compost DOM. The HPSEC detected at UV of 254 nm and at fluorescence (FL) Ex/Em wavelengths (315/410, 270/455 nm) all showed a gradual increase in both weight-average and number-average MW for DOM, suggesting that the large MW fractions were continuously generated and polymerized during composting. The 2D COS applied on HPSEC-UV and -FL further identified the key active MW chromophoric (i.e., 0.5, 7.2. 9.5, 26.3, 30.7, and 83.9 kDa) and fluorophoric (i.e., 0.55 and 3.5 kDa) molecules that mainly participated in the transformation processes of compost DOM. Moreover, these active MW species were preferentially formed by the order of small to large molecules. A hetero-2D COS analysis disclosed the change sequence in the order of 0.5 and 7.2 kDa chromophores → 3.5 kDa fluorophores, and the 0.55 and 3.5 kDa fluorophores → 26.3 and 83.9 kDa chromophores.

Theoretical insight into mercury species adsorption on graphene-based Pt single-atom catalysts.

Mercury emission from coal-fired flue gases is environmentally crucial. Revealing the interaction between mercury (Hg) and functional materials is significant to controlling emission. We conducted an investigation into the adsorption mechanism of mercury species onto graphene-based Platinum (Pt) single-atom catalysts (SACs). Single-atom Pt is the active center for Hg species chemisorption, with an adsorption energy range of 0.555-3.792 eV. In addition, Hg species adsorbed preferentially at lower temperatures. Pt/3N-GN exhibits a higher adsorption ability than Pt/SV-GN. The strong interaction of Hg0 with Pt SACs contributed to atomic-orbital hybridization between them. Further analysis revealed that s, p orbitals of Hg contribute significantly to orbital hybridization with Pt SACs. Moreover, the charge decomposition analysis confirmed that s, p orbitals of Hg hybridized with d, s orbitals of Pt SACs. The net charge transfer from Hg0 to Pt/SV-GN and Pt/3N-GN are 0.059 and 0.097 e-, respectively. The higher the charge transfers, the more intense the electron and orbital interaction between Hg and the surface. Consequently, Pt/3N-GN is a highly effective catalyst for Hg adsorption.

Theoretical insights into the oxidation of elemental mercury by O2 on graphene-based Pt single-atom catalysts.

Pt single-atom catalysts (SACs) exhibit good performance for oxygen activation, which plays a significant role in the oxidation of Hg0 by O2 in flue gas. Density functional theory calculations are carried out to reveal the interfacial behavior of Hg0, O2 and HgO on Pt SACs (single vacancy and 3 N doped defected graphene, Pt/SV-GN and Pt/3N-GN) and the mechanism of Hg0 oxidation by O2. The results show that the flue gas components are chemically adsorbed and bond with the Pt of the Pt SACs with adsorption energies ranging from -0.555 to -5.154 eV. Electronic structure analysis indicates that Hg0 is an electron donor and transfers 0.114-0.128 e- to the Pt SACs. Both O2 and HgO are electron acceptors and obtain 0.184-0.303 e- from the slabs. Pt/3N-GN has a higher activity than that of Pt/SV-GN for these three flue gas compositions. The significant charge transfer and orbital hybridization between the gas molecules and atomic catalysts lead to a strong interaction. Furthermore, the Pt-3C and Pt-3N states can increase the band gap compared with pristine graphene, corresponding to 0.195 and 0.129 eV, respectively. Narrow band gaps indicate easier electron excitation properties, which enhance the activity of the reaction. Through a transition states (TSs) search, the lower O2 dissociation barrier is found to correspond to the lower Hg0 oxidation barrier. Pt/3N-GN has higher catalytic oxidation performance for Hg0 in the presence of O2, with a rate determining reaction barrier of 2.016 eV. Compared to traditional selective catalytic reduction and Fe-based SACs, the Pt/3N-GN catalyst has a good oxidation reaction capability with a lower activation energy, indicating that it is a promising catalyst for the oxidation of Hg0 by O2.

Feasibility analysis and study of an intrahepatic portal vein infection hepatic alveolar echinococcosis C57 mouse model.

Objective: The aim of the study was to establish and study an intrahepatic portal vein infection hepatic alveolar echinococcosis (HAE) C57 mouse model and provide a theoretical basis for clinical research on HAE. Methods: C57 mice were used to establish the HAE mouse model. The location, size, morphology, appearance, and pathological changes in liver lesions in different groups of mice were characterized using ultrasound, magnetic resonance imaging (MRI), and haematoxylin and eosin staining. Results: The mortality rate of the C57 mice was 20%, and the success rate of infection was 75%. The abdominal ultrasound images and MRIs clearly indicated the location, size, shape, and appearance of the liver lesions and the relationship between the lesions and the adjacent organs. The size, morphology, and signal of the livers in the control group were normal. The pathological results of the experimental group indicated a hepatic vesicular acinar cyst, while those of the control group exhibited normal livers. Conclusion: The intrahepatic portal vein infection HAE mouse model was successfully established.

Influence of Electric Current and Magnetic Flow on Firing Patterns of Pre-Bötzinger Complex Model.

The dynamics of neuronal firing activity is vital for understanding the pathological respiratory rhythm. Studies on electrophysiology show that the magnetic flow is an essential factor that modulates the firing activities of neurons. By adding the magnetic flow to Butera's neuron model, we investigate how the electric current and magnetic flow influence neuronal activities under certain parametric restrictions. Using fast-slow decomposition and bifurcation analysis, we show that the variation of external electric current and magnetic flow leads to the change of the bistable structure of the system and hence results in the switch of neuronal firing pattern from one type to another.

Insight into binding characteristics of copper(II) with water-soluble organic matter emitted from biomass burning at various pH values using EEM-PARAFAC and two-dimensional correlation spectroscopy analysis.

The metal-binding characteristics of water-soluble organic matter (WSOM) emitted from biomass burning (BB, i.e., rice straw (RS) and corn straw (CS)) with Cu(II) under various pH conditions (i.e., 3, 4.5, and 6) were comprehensively investigated. Two-dimensional correlation spectroscopy (2D-COS) and excitation-emission matrix (EEM) -PARAFAC analysis were applied to investigate the binding affinity and mechanism of BB WSOM. The results showed that pH was a sensitive factor affecting binding affinities of WSOM, and BB WSOMs were more susceptible to bind with Cu(II) at pH 6.0 than pH 4.5, followed by pH 3.0. Therefore, the Cu(II)-binding behaviors of BB WSOMs at pH 6.0 were then investigated in this study. The 2D-absorption-COS revealed that the preferential binding with Cu(II) was in the order short and long wavelengths (237-239 nm and 307-309 nm) > moderate wavelength (267-269 nm). The 2D-synchronous fluorescence-COS results suggested that protein-like substances generally exhibited a higher susceptibility and preferential interaction with Cu(II) than fulvic-like substances. EEM-PARAFAC analysis demonstrated that protein-like (C1) substances had a greater complexation ability than fulvic-like (C2) and humic-like (C3) substances for both BB WSOM. This indicated that protein-like substances within WSOM played dominant roles in the interaction with Cu(II). As a comparison, RS WSOM generally showed stronger complexation capacity than CS WSOM although they exhibited similar chemical properties and compositions. This suggested the occurrence of heterogeneous active metal-binding sites even within similar chromophores for different WSOM. The results enhanced our understanding of binding behaviors of BB WSOM with Cu(II) in relevant atmospheric environments.

Role of lncRNA NR2F1-AS1 and lncRNA H19 Genes in Hepatocellular Carcinoma and Their Effects on Biological Function of Huh-7.

OBJECTIVE: This research was designed to probe into the expression and related mechanism of lncRNA NR2F1-AS1 and H19 in hepatocellular carcinoma (HCC). METHODS: Forty-two HCC patients who came to our hospital from February 2018 to August 2019 were included into a research group (RG). Meanwhile, 46 healthy controls were regarded as a control group (CG). BEL-7402, Huh-7 human hepatoma cells and HL-7702 human normal liver cells were purchased, and the NR2F1-AS1 and H19 levels in serum and tissues of HCC patients were detected. PcDNA3.1-NR2F1-AS1, si-NR2F1-AS1, NC, pcDNA3.1-H19 and si-H19 were transfected into BEL-7402 and Huh-7 cells. The NR2F1-AS1 and H19 levels in samples were detected via qRT-PCR, and the expression of apoptosis-related proteins in cells was tested through WB. Cell proliferation, invasion, or apoptosis was detected by CCK8, Transwell or flow cytometry, respectively. RESULTS: The NR2F1-AS1 and H19 levels were high in human hepatoma cells, and AUCs of lncRNA NR2F1-AS1 and lncRNA H19 were both >0.8. The lncRNA NR2F1-AS1 and lncRNA H19 were associated with HCC staging. After transfection of pcDNA3.1-NR2F1-AS1, si-NR2F1-AS1, NC, pcDNA3.1-H19, si-H19 BEL-7402 and Huh-7 cells, silencing NR2F1-AS1 and H19 expression can promote apoptosis and inhibit cell growth, while silencing their over-expression can inhibit the EMT process of Huh-7 cells. CONCLUSION: lncRNA NR2F1-AS1 and lncRNA H19 genes are abnormally expressed in HCC. Furthermore, the two can suppress the EMT process of Huh-7 cells and promote apoptosis effectively.

Biochar-activated persulfate for organic contaminants removal: Efficiency, mechanisms and influencing factors.

Turning biomass into biochar as a multifunctional carbon-based material for water remediation has attracted much research attention. Sawdust and rice husk were selected as feedstock for biochar (BC) production, aiming to explore their performance as a catalyst to activate persulfate (PS) for degrading acid orange 7 (AO7). There was an excellent synergistic effect in the combined BC/PS system. Sawdust biochar (MX) showed a faster and more efficient performance for the AO7 degradation due to its abundant oxygen functional groups, compared to rice husk biochar (DK). In the BC/PS system, AO7 was well decolorized and mineralized. Based on the two-dimensional correlation analysis method, the azo conjugation structure and naphthalene ring of AO7 molecule changed first then benzene ring changed during the reaction. Moreover, AO7 decolorization efficiency increased with the increase of PS concentration and biochar dosage, and the deacrease of pH. Biochar deactivated after used twice. When the biochar reached its adsorption equilibrium of AO7, the AO7 could not be degraded in the BC/PS system. SO4- and OH participated in the reaction together and OH played the main role in activating PS to AO7 decolorization based on the radical scavengers experiment. All of results indicate using biochar to activate PS for degradation of AO7 contaminated water is a promising method.

Effect of calcium dihydrogen phosphate addition on carbon retention and stability of biochars derived from cellulose, hemicellulose, and lignin.

Pyrolysis of biomass with phosphate compound is a promising method to improve biochar characteristics. However, how phosphate compound affects the three components of biomass during the biochar formation is still unclear. In this study, a typical phosphate compound, calcium dihydrogen phosphate (Ca(H2PO4)2), was premixed with cellulose, hemicellulose, and lignin reagent, at the ratio of 20% (w/w) for biochar production through pyrolysis, aiming to investigate the effects of Ca(H2PO4)2 addition on biochar formation. Results show that, with Ca(H2PO4)2 additions, carbon retention of biochars from cellulose (MCBC) and hemicellulose (MHBC) increased by 63.4% and 48.3%, respectively, but that of lignin (MLBC) decreased by 6.7% due to the reactions between lignin and Ca(H2PO4)2. Moreover, the stable carbon proportion in the biochar decreased by 10.2% for MCBC, almost unchanged for MHBC, and increased by 6.15% for MLBC based on the potassium dichromate oxidation. During the pyrolysis process, Ca(H2PO4)2 addition fixed more volatile and/or labile carbon in biochar, resulting in greater carbon retention. Declined carbon stability of biochar might be caused by the inhibited formation of aromatic-C, evidenced by the Fourier transform infrared spectroscopy analysis. This study highlights the importance and potential mechanisms of calcium dihydrogen phosphate influencing the carbon retention and stability of biochar derived from three biomass components.

Non-small cell lung cancer cells with deficiencies in homologous recombination genes are sensitive to PARP inhibitors.

Lung cancer is the leading cause of cancer death worldwide. PARP inhibitors have become a new line of cancer therapy and a successful demonstration of the synthetic lethality concept. The mechanism and efficacy of PARP inhibitors have been well studied in some cancers, especially homologous recombination (HR)-deficient ovarian cancer and breast cancer, yet such studies are still relatively fewer in lung cancer. Here we found that HR genes are frequently mutated in lung cancer patients, exposing a window for targeted therapies by PARP inhibitors. We depleted BRCA1 and BRCA2 in non-small cell lung cancer (NSCLC) cancer cells and found these cells are hypersensitive to the PARP inhibitor olaparib in cell viability and clonogenic survival assays. Olaparib specifically induces apoptosis in A549 cells with BRCA1 or BRCA2 depletion, as determined by positive Annexin-V staining. In addition, we show that A549 cells with ATM shRNA knockdown are also hypersensitive to Olaparib. In summary, our data support the potential use of PARP inhibitors in NSCLC with HR deficiency.

A new and different insight into the promotion mechanisms of Ga for the hydrogenation of carbon dioxide to methanol over a Ga-doped Ni(211) bimetallic catalyst.

The hydrogenation of CO2 to CH3OH is one of the most promising technologies for the utilization of captured CO2 in the future. Nano Ni-Ga bimetallic catalysts have been proven to be excellent catalysts in the hydrogenation of CO2 to CH3OH. To investigate the promotion mechanisms of Ga for the hydrogenation of CO2 to CH3OH over Ga-doped Ni catalysts and the wide application of these promotion mechanisms in other catalysts and reactions, herein, density functional theory (DFT) was employed. The reaction mechanisms and the properties of Ni(211) and Ga-Ni(211) surfaces were comparatively studied. The results show that the Ni sites on both the Ni(211) and the Ga-Ni(211) surfaces are active sites, and the most stable structures of the intermediates are similar. Moreover, the Ga-Ni(211) surface is more favorable for the hydrogenation of CO2, whereas Ni(211) is more favorable for the dissociation of CO2. The activation barrier of the rate-limiting step in the CH3OH formation pathway on Ni(211) is 0.54 eV higher than that on Ga-Ni(211). According to the analyses of the projected density of states (PDOS) and Hirshfeld charge transfer, the addition of Ga atoms demonstrates the reactivity of the Ga-doped Ni(211) surfaces. Most importantly, the replacement of some secondary active sites of Ni atoms with the non-active Ga atoms may lower the activities of the secondary active sites and strengthen the activities of the active sites at the step edge. These results provide a new perspective for the reaction mechanism of the hydrogenation of CO2 to CH3OH over the state-of-the-art Ga-doped catalysts.

Ultra-low noise and high bandwidth bipolar current driver for precise magnetic field control.

Current sources with extremely low noise are significant for many branches of scientific research, such as experiments of ultra-cold atoms, superconducting quantum computing, and precision measurements. Here we construct and characterize an analog-controlled bipolar current source with high bandwidth and ultra-low noise. A precise and stable resistor is connected in series with the output for current sensing. After being amplified with an instrumentation amplifier, the current sensing signal is compared with an ultra-low noise reference, and proportional-integral (PI) calculations are performed via a zero-drift low-noise operational amplifier. The result of the PI calculation is sent to the output power operational amplifier for closed-loop control of the output current. In this way, a current of up to 16 A can be sourced to or sunk from a load with a compliance voltage of greater than ±12 V. The broadband current noise of our bipolar current source is about 0.5 µA/Hz and 1/f corner frequency is less than 1 Hz. Applications of this current source in a cold atom interferometer, as well as active compensation of a stray magnetic field, are presented. A method for measuring high-frequency current noise in a 10 A DC current with a sensitivity down to a level of 10 µA is also described.

Total nitrogen removal, products and molecular characteristics of 14 N-containing compounds in supercritical water oxidation.

Supercritical water oxidation (SCWO) process of 14 N-containing compounds was investigated with residence time of 150 s, at a stable pressure of 24 MPa, temperatures of 350-500 °C and 500% excess oxygen, resulted in total nitrogen (TN) removal from 41 to 96%. The products of N-containing species were mainly N2, nitrate, ammonium, as well as hardly nitrite or NOX. The yield distributions of nitrate and ammonium were different: the main nitrate concentrations were obtained from the compounds containing nitro-group and diazonium, like nitrobenzene, 2-nitrophenol and eriochrome blue black R (EBBR); the predominant ammonium yields were achieved from amino-group and N-heterocyclic compounds, such as aniline, 5-chloro-2-methylaniline, 3,4-dichloroaniline, 1-methylimidazole, 1,10-phenanthroline, cyanuric acid, indole and 2,3-indolinedione. It is interesting that 2-nitroaniline, possessing both nitro- and amino-group, would dominantly decompose into N2. To explore the relationship between TN removal and molecular structural characteristics, density functional theory (DFT) method was used to calculate molecular descriptors of all 14 N-containing compounds. The correlation results showed that among all the fifteen molecular descriptors, q(C)-, q(C-H)+ and F(0)x greatly affects temperature behavior of TN removal.

QSAR models for degradation of organic pollutants in ozonation process under acidic condition.

Although some researches about the degradation of organic pollutants have been carried out during recent years, reaction rate constants are available only for homologue compounds with similar structures or components. Therefore, it is of great significance to find a universal relationship between reaction rate and certain parameters of several diverse organic pollutants. In this study, removal ratio and kinetics of 33 kinds of organic substances were investigated by ozonation process, including azo dyes, heterocyclic compounds, ionic compounds and so on. Most quantum chemical parameters were conducted by using Gaussian 09 at the DFT B3LYP/6-311G level, including µ, q H(+), q(C)minq(C)max, ELUMO and EHOMO. Other descriptors, bond order (BO) as well as Fukui indices (f(+), f(-) and f(0)), were calculated by Material Studio 6.1 at Dmol(3)/GGA-BLYP/DNP(3.5) basis for each organic compound. The recommended model for predicting rate constants was lnk'=1.978-95.484f(0)x-3.350q(C)min+38.221f(+)x, which had the squared regression coefficient R(2)=0.763 and standard deviation SD=0.716. The results of t test and the Fisher test suggested that the model exhibited optimum stability. Also, the model was validated by internal and external validations. Recommended QSAR model showed that the highest f(0) value of main-chain carbons (f(0)x) is more closely related to lnk' than other quantum descriptors.