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

Barbados has a rich traditional use of medicinal plants, especially among the older population who may have a chronic noncommunicable disease. This study aims to identify possible drug-herb interactions between popular herbal remedies used to manage elevated blood pressure and conventional antihypertensive drugs. In this study,

Andraniek Evadgian

Ambadasu Bharatha

Damian Cohall

Use of Cheminformatics to Determine Potential Drug Interactions between Popular Barbadian Botanical Medicines and Antihypertensive Drugs

10-Hydroxy-2-decenoic acid (10-HDA) is an α,β-unsaturated medium-chain carboxylic acid containing a terminal hydroxyl group. It has various unique properties and great economic value. We improved the two-step biosynthesis method of 10-HDA. The conversion rate of the intermediate product trans-2-decenoic acid in the first step of 10-HDA synthesis could reach 93.1 ± 1.3% by combining transporter overexpression and permeation technology strategies. Moreover, the extracellular trans-2-decenoic acid content was five times greater than the intracellular content when 2.0% (v/v) triton X-100 and 1.2% (v/v) tween-80 were each used. In the second step of 10-HDA synthesis, we regenerated NAD(P)H by overexpressing a glucose dehydrogenase with the P450 enzyme (CYP153A33/M228L-CPRBM3) in Escherichia coli, improving the catalytic performance of the trans-2-decenoic acid terminal hydroxylation. Finally, the yield of 10-HDA was 486.5 mg/L using decanoic acid as the substrate with two-step continuous biosynthesis. Our research provides a simplified production strategy to promote the two-step continuous whole-cell catalytic biosynthesis of 10-HDA and other α,β-unsaturated carboxylic acid derivatives.

Li Wang

Leilei Wang

Ruiming Wang

Zhaoyun Wang

Junqing Wang

Haibo Yuan

Jing Su

Yan Li

Suzhen Yang

Tingting Han

Efficient Biosynthesis of 10-Hydroxy-2-decenoic Acid Using a NAD(P)H Regeneration P450 System and Whole-Cell Catalytic Biosynthesis

Oxygen carriers can significantly enhance the performance of chemical looping combustion at low energy-cost CO2 capture. Based on the density functional theory, a microscopic model of the metal Fe, Al-doped NiO oxygen carrier was established. The results indicate that the intermediate state energy and the reaction energy reduce due to electronic interaction of the Al-doped surface. With the progress of the reaction, the NiO-Al surface promotes the oxidation process of CO, indicating that the activity of the NiO surface enhanced, which is attributed to the electronic and steric effects of the Al-O structure. For the decomposition of CO on the OC surface, doping with other atoms is beneficial to suppress the carbon deposition, which is related to the steric hindrance caused by doping with other atoms. Besides, doping with iron and aluminum atoms is more conducive to the movement of OC bulk crystal lattice oxygen to the surface, thereby promoting subsequent reactions. Therefore, it is feasible to improve the reactivity of the Ni-based OC by doping metal Al, and its modification effect is closely related to the characteristics of the components.

Shubo Chen

Wenguo Xiang

Shiyi Chen

Modification of Metal (Fe, Al) Doping on Reaction Properties of a NiO Oxygen Carrier with CO during Chemical Looping Combustion

金属（Fe、Al）掺杂对NiO氧载体在化学链燃烧过程中与CO反应特性的改性研究

We present Swarm-CG, a versatile software for the automatic iterative parametrization of bonded parameters in coarse-grained (CG) models, ideal in combination with popular CG force fields such as MARTINI. By coupling fuzzy self-tuning particle swarm optimization to Boltzmann inversion, Swarm-CG performs accurate bottom-up parametrization of bonded terms in CG models composed of up to 200 pseudo atoms within 4–24 h on standard desktop machines, using default settings. The software benefits from a user-friendly interface and two different usage modes (default and advanced). We particularly expect Swarm-CG to support and facilitate the development of new CG models for the study of complex molecular systems interesting for bio- and nanotechnology. Excellent performances are demonstrated using a benchmark of 9 molecules of diverse nature, structural complexity, and size. Swarm-CG is available with all its dependencies via the Python Package Index (PIP package: swarm-cg). Demonstration data are available at: www.github.com/GMPavanLab/SwarmCG.

Charly Empereur-Mot

Luca Pesce

Giovanni Doni

Davide Bochicchio

Riccardo Capelli

Claudio Perego

Giovanni M. Pavan

Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-Based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

Swarm-CG：通过模糊自调节粒子群优化自动参数化基于MARTINI的简单到复杂分子粗粒化模型中的键合项

Chenxin Xu

Yinghua Chen

Zhuoen Zhou

Ying Yan

Wenying Fu

Peng Zou

Daoyong Ni

ML385, an Nrf2 Inhibitor, Synergically Enhanced Celastrol Triggered Endoplasmic Reticulum Stress in Lung Cancer Cells

ML385，一种Nrf2抑制剂，协同增强雷公藤红素触发的肺癌细胞内质网应激

Alkali-surfactant-polymer (ASP) flooding can reduce oil–water interfacial tension to ultralow values and mobilize oil in petroleum reservoirs. Surfactant is consumed by adsorption/retention which is significant in clay-rich reservoirs. Alkali can be added to surfactant–polymer formulations to minimize surfactant adsorption. The goal of this work is to study the effect of alkali and surfactant concentrations on surfactant–brine-oil phase behavior and minimize the amount of surfactant and alkali while mobilizing oil in a clay-rich sandstone reservoir (at a temperature of 75 °C). Many surfactants were studied for ASP formulations, and a mixture of two surfactants was identified that can produce ultralow IFT (∼0.001 mN/m) with the oil at low surfactant concentrations. Ten different ultralow IFT formulations were identified, but only two formulations were evaluated for oil recovery and surfactant retention in core floods. The optimal salinity decreased when the surfactant concentration was reduced. The cumulative oil recovery was high (>94%) for three types of cores (Berea sandstone, Leopard sandstone, and a reservoir core). The surfactant retention was in the range of 0.11–0.22 mg/g of rock for high clay content (>8%) cores due to the presence of alkali. Decreasing the surfactant concentration (while keeping the total amount of surfactant the same) did not change the surfactant adsorption or oil recovery but delayed the oil production.

Krishna Panthi

Almas Aitkulov

Kishore K. Mohanty

Chemical EOR Formulation for a Clay-Rich Sandstone Reservoir with Reduced Surfactant Consumption

化学驱油配方用于减少表面活性剂消耗的富含粘土砂岩储层

Antibiotic contamination of water bodies has become a serious problem, which leads to aquatic life pollution and the development of antibiotic resistance. Hence, development of highly sensitive and selective optical sensors for antibiotic detection is at the forefront of scientific research. In this study, we present the synthesis of europium-doped carbon dots (Eu-CDs) and excitation wavelength optimization for the highly sensitive detection of tetracycline (TC) and TC-family antibiotics in water. An extensive physicochemical analysis and excitation wavelength optimization reveal that Eu-CDs can yield an exceptionally high limit of detection of TC at ∼5.8 nM over a linear range of 0.01–3 μM. Selectivity analysis with other common antibiotics revealed that the produced Eu-CDs are highly sensitive to TC and TC-group antibiotics only. A plausible mechanism for excitation-dependent TC detection by Eu-CDs is proposed. We firmly believe that the prepared Eu-CDs can be potentially employed for quick and sensitive monitoring of TC-family antibiotics in water samples.

Aigerim Babenova

Kamila Zhumanova

Ainur Zhussupbekova

Kuanysh Zhussupbekov

Daniele Tosi

Timur Sh. Atabaev

Excitation Wavelength Optimization of Europium-Doped Carbon Dots (Eu-CDs) for Highly Sensitive Detection of Tetracyclines in Water

铕掺杂碳点(Eu-CDs)激发波长优化及其在水体中四环素高灵敏检测的应用

For the purpose of efficient temporary plugging and self-removal of the plugging of reservoir formations, the thermally induced expandable and acid-generating temporary plugging agent (TAPA) was prepared with acrylonitrile (AN), methacrylic acid (MAA), N,N-dimethylacrylamide (DMAA), and butyl acrylate (BA) as the shell monomers as well as the carboxylate esters with high boiling points as the core material. The TAPA was structurally characterized, and the properties were studied. The results showed that the TAPA had a good spherical structure with a median particle size (D50) of 16.03 μm. The initial expansion temperature Tstart of the TAPA was 134.75 °C, and its maximum expansion temperature Tmax was 197.77 °C. The surface was hydrophilic and negatively charged, with excellent shear strength and sealing. The TAPA was suitable for temporary plugging and self-removal of the plugging of the reservoir formation with a temperature of 160 °C. The release of core materials and the effect on self-removal of plugging were not significantly affected with different salinities, weak acid or weak alkali environments, or a small quantity of hydrocarbons. With addition of 1–3 wt % TAPA, the rheological property of water-based drilling fluid changed slightly, but the filtration loss reduced, suggesting a good compatibility of the TAPA with the drilling fluid. Results of plugging and plugging removal experiments in fractured reservoir formations and permeable reservoir formations showed that the TAPA improved the strength of the temporary plugging layer with the elastic deformation due to thermal expansion and realized self-removal of the plugging by corroding the temporary plugging layer with carboxylic acid hydrolyzed from the carboxylic ester released, thereby decreasing the backflow pressure of oil and gas wells in the production stage. The results provided a new method and technological idea for efficient temporary plugging and self-removal of the plugging of reservoir formations.

Kai Shan

Zhengsong Qiu

Qi Yin

Qingzhen Cui

Dandan Su

Hanyi Zhong

Xin Zhao

Development and Characterization of a Thermally Induced Expandable and Acid-Generating Temporary Plugging Agent for Reservoir Formations

用于储层地层的热致膨胀和酸生成临时封堵剂的开发与表征

Vivek Kumar

Ankit Kumar Singh

Ida Tiwari

Lallan Mishra

Novel BN-COOH@ZrO2/GO Composite for Enhanced Electrical Conductivity and Electrochemical Detection of Diclofenac

新型BN-COOH@ZrO2/GO复合材料用于增强电导率和双氯芬酸的电化学检测

Ramon S. da Silva

Diego P. Sangi

Rodrigo G. Amorim

Understanding 2-(Nitromethylene)hexahydropyrimidin-5-ol Reaction Processes and NMR Spectroscopy: A Theoretical and Experimental Investigation

理解2-(硝甲基)六氢嘧啶-5-醇反应过程与核磁共振波谱：理论与实验研究

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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