ACS OMEGA 是一个开放获取的全球性科学文章出版物，描述了化学和科学接口领域的新发现，没有对直接影响进行任何感知评估。

ACS Omega is a global open-access scientific journal that focuses on new discoveries in the field of chemistry and its interfaces, without assessing the direct impact of the research.

ACS Omega 是一本开放获取的全球性科学期刊，专注于化学及其相关科学领域的新发现，且不对研究的直接影响进行评估。

ACS Omega

This paper presents the results of studies on the production of coke at excess pressures of 0.15, 0.25, and 0.35 MPa with delayed coking of shale tar obtained by pyrolysis of oil shale in the Baltic Basin. To assess the quality of the resulting coke, properties such as the absolute density, yield of volatile substances, ash content, and total porosity were analyzed. The microstructure of the resulting coke was analyzed by X-ray diffraction, for which the evaluation criteria were the interplanar spaces d002 and d100 and the sizes of the Lc and La crystallites. The scanning electron microscopy (SEM) technique was used to confirm the results of the analysis of the formed structure of shale coke obtained earlier. The calcined samples were classified as cokes with an isotropic structure. In addition, the fractional composition of the obtained gasoline and gas oil fractions of delayed coking of shale resin was analyzed.

Maxim Yu Nazarenko

Svetlana N. Saltykova

Viacheslav A. Rudko

Olga Pihl

Production of Isotropic Coke from Shale Tar at Various Parameters of the Delayed Coking Process

The natural gas combined cycle (NGCC) is the most popular and efficient fossil fuel power plant; however, integrating a carbon capture system reduces its performance efficiency. The demand to reduce the carbon capture cost and improve eco-friendliness drives the development of alternatives. In this study, four alternative NGCC-based process schemes were designed: NGCC with amine carbon capture as a base configuration and NGCCs with three different chemical looping combustion (CLC) configurations. Detailed heat and material balances were evaluated for all four cases using the PRO/II simulation package. A comparative analysis of the gross and net power, plant efficiency, and carbon capture efficiency, which are imperative to optimizing the process configuration, was conducted for all of the proposed cases. All NGCC-CLC processes could produce higher net power than NGCC-MEA because the amine regenerator consumes a high amount of power in its operation. In the condition using an equal amount of natural gas supply, NGCC-CLC configurations using excess air could produce a net power of 510.1 MW with a plant efficiency of 44.35%. The excess air fed in both cases enabled the turbine to generate more power. NGCC-CLC using excess air with steam turbine integration has an investment cost of 132.9 $/net MWh, an operating cost of 56.7 $/net MWh year, and a levelized cost of electricity of 90.9 $/MWh. In addition, NGCC-CLC with excess air resulted in a carbon capture efficiency of 99.93% under 59.2 $/ton of CO2, which was higher than that of NGCC-MEA with a carbon efficiency of 95.1%. NGCC-CLC using excess air with steam turbine integration is considered as the most efficient process scheme for generating power from natural gas with regard to efficiency, cost, and environmental impact.

Dong-Hoon Oh

Chang-Ha Lee

Jae-Cheol Lee

Performance and Cost Analysis of Natural Gas Combined Cycle Plants with Chemical Looping Combustion

天然气联合循环电厂化学链燃烧性能与成本分析

Boronic acids have found widespread use in the field of biomaterials, primarily through their ability to bind with biologically relevant 1,2- and 1,3-diols, including saccharides and peptidoglycans, or with polyols to prepare hydrogels with dynamic covalent or responsive behavior. Despite a wide range of boronic acid architectures that have been previously considered, there is a need for greater understanding of the structure-reactivity relationships that govern binding affinity to diols. In this study, various boronic acids and other organoboron compounds were investigated to determine their pKa and their binding constants with the biologically relevant diols including sorbitol, fructose, and glucose. Boronic acid pKa values were determined through spectroscopic titration, whereas binding constants were determined by fluorescence spectroscopy during competitive binding studies. Key structure-reactivity relationships clearly indicated that both boronic acid structure and solution pH must be carefully considered. By considering a variety of boronic acids with systematically varied electronics and sterics, these results provide guidance during selection of organoboron compounds in sensing, delivery, and materials chemistry.

William L. A. Brooks

Christopher C. Deng

Brent S. Sumerlin

Structure–Reactivity Relationships in Boronic Acid–Diol Complexation

硼酸-二醇复合物中的结构-反应性关系

Polyaniline (PANI)-wrapped TiO2 nanorods (PANI/TiO2), obtained through the oxidative polymerization of aniline at the surface of hydrothermally presynthesized TiO2 nanorods, were evaluated as photocatalysts for the degradation of Bisphenol A (BPA). Fourier-transform infrared spectroscopy analysis revealed the successful incorporation of PANI into TiO2 by the appearance of peaks at 1577 and 1502 cm-1 that are due to the C=C and C-N stretch of the benzenoid or quinoid ring in PANI. Brunauer-Emmett-Teller analysis revealed that PANI/TiO2 had almost double the surface area of TiO2 (44.8999 m2/g vs 28.2179 m2/g). Transmission electron microscopy (TEM) analysis showed that TiO2 nanorods with different diameters were synthesized. The TEM analysis showed that a thin layer of PANI wrapped the TiO2 nanorods. X-ray photon spectroscopy survey scan of the PANI/TiO2 nanocomposite revealed the presence of C, O, Ti, and N. Photocatalytic activity evaluation under UV radiation through the effect of key parameters, including pH, contact time, dosage, and initial concentration of BPA, was carried out in batch studies. Within 80 min, 99.7% of 5 ppm BPA was attained using the 0.2 g/L PANI/TiO2 photocatalyst at pH 10. The quantum yield (QY) of these photocatalysts was evaluated to be 9.86 × 10-5 molecules/photon and 2.82 × 10-5 molecules/photon for PANI/TiO2 and TiO2, respectively. PANI/TiO2 showed better performance than as-synthesized TiO2 with a rate constant of 4.46 × 10-2 min-1 compared to 2.18 × 10-2 min-1. The rate of degradation of PANI/TiO2 was also superior to that of TiO2 (150 mmol/g/h vs 74.89 mmol/g/h). Nitrate ions increased the rate of degradation of BPA, while humic acid consistently inhibited the degradation of BPA. LC-MS analysis identified degradation products with m/z 213.1, 135.1, and 93.1. The PANI/TiO2 nanocomposite was reused up to five cycles with a removal of at least 80% in the fifth cycle. LC-MS results revealed three possible BPA degradation intermediates. LC-MS analysis identified degradation products which included protonated BPA, [C14H13O2+], and [C9H11O+]. The PANI/TiO2 nanocomposite demonstrated superior photocatalytic activity with respect to improved QY and figure of merit and lower energy consumption.

Shepherd Sundayi Sambaza

Arjun Maity

Kriveshini Pillay

Polyaniline-Coated TiO2Nanorods for Photocatalytic Degradation of Bisphenol A in Water

聚苯胺涂覆的TiO2纳米棒用于水中双酚A的光催化降解

A series of chalcone derivatives containing indanone were designed and synthesized by aldehyde-ketone condensation and etherification. The activity test demonstrated that the majority of the compounds had good therapeutic and protective activities against tobacco mosaic virus (TMV) at a concentration of 500 μg/mL when being tested. Among them, the target compounds N2 and N7 showed good therapeutic activities against TMV with EC50 values of 70.7 and 89.9 μg/mL, respectively, which were better than that of ningnanmycin (158.3 μg/mL). N2 and N10 showed better protective activities against TMV with EC50 values of 60.8 and 120.3 μg/mL, which were superior to that of ningnanmycin (175.6 μg/mL). A hydrogen bond interaction was observed between N2 and ARG-341 with a bond length of 3.08 Å and a hydrogen bond was observed between ningnanmycin and ASP-66 with a bond length of 3.72 Å. In contrast, the hydrogen bond length of compound N2 was shorter and its binding was closer. Meanwhile, when the heartleaf tobacco was being treated with N2, its increasing rate of malondialdehyde slowed and its content of defense enzymes significantly increased, again reflecting the good activity of N2 against TMV.

Nan Sun

Chenyu Gong

Yuanxiang Zhou

Yuanquan Zhang

Nian Zhang

Li Xing

Wei Xue

Design, Synthesis, and Bioactivity of Chalcone Derivatives Containing Indanone

查尔酮衍生物的设计、合成及其生物活性研究

Fan Li

Yin-Cong Kong

Zi Yang

Chen Wang

Lanthanide (Substituted-)Cyclopentadienyl Bis(phosphinimino)methanediide Complexes: Synthesis and Characterization

镧系（取代-）环戊二烯基双(膦亚胺)甲二亚胺配合物的合成与表征

Josivan Barbosa de Farias

Maria Luiza de Lima Vitorino

Fabrício Andrade Martins Esteves

Eduardo Jorge da Fonseca Lima

Roberto Afonso da Silva

José Luiz de Lima Filho

Label-Free Proteomics of Severe Acute Hepatitis of Unknown Origin in Children by High-Resolution Mass Spectrometry

利用高分辨率质谱技术对不明原因儿童重度急性肝炎的无标记蛋白质组学研究

Shrabani Panigrahi

Hussein O. Badr

Jonas Deuermeier

Santanu Jana

Elvira Fortunato

Rodrigo Martins

Michel W. Barsoum

Interfacial Engineering with One-Dimensional Lepidocrocite TiO2-Based Nanofilaments for High-Performance Perovskite Solar Cells

基于一维斜方钛铁矿TiO2纳米纤维的界面工程用于高性能钙钛矿太阳能电池

Underground reservoirs were used to purify water through filtration, adsorption, and biodegradation methods in coal mines. However, their effects on the composition and metabolism of microbial communities in mine water remain unknown. In this study, influent and effluent samples from underground reservoirs in seven coal mining areas were analyzed to compare their microbial community compositions and metabolites. The results indicate that the underground reservoirs can significantly reduce the chemical oxygen demand (COD) levels of mine water (values range from 7.79 to 8.50 for influent and 7.40 to 8.50 for effluent) and regulate water chemistry characteristics such as pH (values range from 7–1980 for influent and 5–20 for effluent). Since COD reflects the quantity of reducing substances in water, while total dissolved solids (TDS) indicates the total amount of dissolved solids, both parameters directly influence the physicochemical properties of water. This, in turn, affects microbial growth and metabolic pathways. Consequently, changes in these factors can lead to variations in microbial community composition as well as decreases in the Chao1 and Shannon indices. Underground reservoirs decreased the relative abundance of phyla Actinomycetota and Spirochaetota, and the decreased microbial groups were mainly belonging to phylum Bacillota. In addition, higher concentrations of metabolites, including lipids and lipid-like molecules, mixed metal/nonmetal compounds, hydrocarbon derivatives, nucleosides, nucleotides, and analogues were detected in the effluent samples, and most of them were related to taurine and hypotaurine metabolism, selenocompound metabolism, glyoxylate and dicarboxylate metabolism, riboflavin metabolism, and the citrate cycle. In summary, this study provided theoretical and experimental support for the evolution mechanism of mine water quality in coal mine underground reservoirs.

Yang Li

Min Wu

Haiqin Zhang

Binbin Jiang

Yixiang Bao

Jie Li

Jingfeng Li

Peng Li

Xinyue Yan

Tianqi Qin

Underground Reservoirs Regulate the Composition and Metabolism of Microbial Community in Coal Mine Water

地下储层调控煤矿水中微生物群落的组成与代谢

Due to the lower oxidation potential than natural nucleic acid bases, one-electron oxidation of DNA is usually funneled into the direction of intermediates for oxidized DNA damage like 8-oxo-7,8-dihydroadenine (8-oxoA) leading to a radical cation, which may undergo facile deprotonation. However, compared to the sophisticated studies devoted to natural bases, much less is known about the radical cation degradation behavior of an oxidized DNA base. Inspired by this, a comprehensive theoretical investigation is performed to illuminate the deprotonation of 8-oxoA radical cation (8-oxoA•+) in both free and encumbered context by calculating the pKa value and mapping the energy profiles. The calculative pKa values of active protons in free 8-oxoA•+ follow the order: N7–H < N9–H < N6–H1< N6–H2, suggesting the preference of proton departure in free 8-oxoA•+. To further illustrate the preferred site and mechanism for 8-oxoA•+ deprotonation, energy profiles are constructed to distinguish the possibility from that of all active protons in both contexts. The results show distinctly that 8-oxoA•+ mainly suffers from the loss of proton from N9 due to the lowest energy barrier but deprotonates N7–H in real DNA as the connection of N9 and ribose. The energy barriers for the deprotonation of N7–H from 8-oxoA•+ in free and encumbered contexts are 1.5 and 1.3 kcal/mol, respectively, indicating a fast deprotonation reaction. It is more interestingly that the N9–H proton transfer (PT, toward N3) to adjacent water follows a stepwise fashion rather than a one-step approach as previously reported. Furthermore, the PT behavior of free N9–H toward O8 is dramatically influenced by base pairing T, where it is localized at neighboring water without further PT to adjacent water in free 8-oxoA•+ but migrated directly to adjacent water in the 8-oxoA•+:T base pair. And the deprotonation of N6–H2 in 8-oxoA•+:T is disturbed as the PT to O4 of the pairing T base is inhibited. It is warmly anticipated that these results could provide an in-depth perspective to understand the important role of 8-oxoA in mutation.

Yinghui Wang

Lei Ma

Simin Wei

Deprotonation of 8-Oxo-7,8-dihydroadenine Radical Cation in Free and Encumbered Context: A Theoretical Study

自由和受限环境中8-氧-7,8-二氢腺嘌呤自由基阳离子的去质子化：一项理论研究

Abbreviation
Journal Impact	3.76
Quartiles(Global)	CHEMISTRY, MULTIDISCIPLINARY(Q2)

ISSN	2470-1343
h-index	98

Publication Information	Publisher: American Chemical Society，Publishing cycle: ，Journal Type: journal，Open Access Journals: Yes
Basic data	Year of publication: 2016，Proportion of original research papers: 96.10%，Self Citation Rate:5.40%， Gold OA Rate: 70.65%
Journal Fees	$1935Details
Average review cycle	网友分享经验：10 Weeks

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