Pub Date : 2024-07-01DOI: 10.1021/acsomega.4c01250
Dina Mostafa Mohammed, Mohamed A. Abdelgawad, Mohammed M. Ghoneim, Abdulaziz Alhossan, Rasha Hamed Al-Serwi, Amr Farouk
Substituting sugar with noncaloric sweeteners prevents overweight and diabetes development. They come in two types: artificial, like aspartame and sucralose, and natural, such as sorbitol. This research aimed to assess the effects of sucrose and these sweeteners on nutritional parameters, hematological parameters, hormones, and anti- and pro-inflammatory cytokines in male rats. Thirty rats had been separated into five groups. The results showed the highest significant increase in body weight gain, total food intake, and feed efficiency noticed in the aspartame group followed by sucralose, sucrose, and sorbitol, respectively. In contrast to RBCs and platelets, all sweeteners significantly reduced the hemoglobin level, Hct %, and WBC count. The aspartame group showed the highest decline in glycoproteins, steroids, and T3, and T4 hormones and a dramatic elevation in thyroid stimulating hormone, eicosanoid, and amine hormones compared with the control group. A vigorous elevation in anti- and proinflammatory cytokine levels was observed in the aspartame group, followed by sucralose, sucrose, and sorbitol groups. Aspartame has the highest docking scores when studying the interactions of sweeteners and a target protein associated with hormones or cytokines using in silico molecular docking, with the best absorption, distribution, metabolism, elimination, and toxicity properties compared to the remaining sweeteners.
{"title":"Impact of Some Natural and Artificial Sweeteners Consumption on Different Hormonal Levels and Inflammatory Cytokines in Male Rats: In Vivo and In Silico Studies","authors":"Dina Mostafa Mohammed, Mohamed A. Abdelgawad, Mohammed M. Ghoneim, Abdulaziz Alhossan, Rasha Hamed Al-Serwi, Amr Farouk","doi":"10.1021/acsomega.4c01250","DOIUrl":"https://doi.org/10.1021/acsomega.4c01250","url":null,"abstract":"Substituting sugar with noncaloric sweeteners prevents overweight and diabetes development. They come in two types: artificial, like aspartame and sucralose, and natural, such as sorbitol. This research aimed to assess the effects of sucrose and these sweeteners on nutritional parameters, hematological parameters, hormones, and anti- and pro-inflammatory cytokines in male rats. Thirty rats had been separated into five groups. The results showed the highest significant increase in body weight gain, total food intake, and feed efficiency noticed in the aspartame group followed by sucralose, sucrose, and sorbitol, respectively. In contrast to RBCs and platelets, all sweeteners significantly reduced the hemoglobin level, Hct %, and WBC count. The aspartame group showed the highest decline in glycoproteins, steroids, and T3, and T4 hormones and a dramatic elevation in thyroid stimulating hormone, eicosanoid, and amine hormones compared with the control group. A vigorous elevation in anti- and proinflammatory cytokine levels was observed in the aspartame group, followed by sucralose, sucrose, and sorbitol groups. Aspartame has the highest docking scores when studying the interactions of sweeteners and a target protein associated with hormones or cytokines using in silico molecular docking, with the best absorption, distribution, metabolism, elimination, and toxicity properties compared to the remaining sweeteners.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524272","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-01DOI: 10.1021/acsomega.4c02694
Xiangyang Liu, Yanrui Hou, Ruoyu Yang, Jun Luo, Hu Sun, Guanghui Li
The solid–liquid phase equilibria of the ternary systems Pb2+, Ca2+//Cl––H2O, Pb2+, Mg2+//Cl––H2O, and Ca2+, Mg2+//Cl––H2O were investigated at atmospheric pressure and T = 303.2 K using the isothermal dissolution equilibrium method. Additionally, solid phase equilibria of the quaternary system Pb2+, Mg2+, and Ca2+//Cl––H2O were determined, and the corresponding stable phase diagrams and density-composition diagrams were constructed. The results indicate that the phase diagrams of Pb2+, Ca2+//Cl––H2O mainly consist of a ternary invariant point, two solubility curves, and four crystalline regions, while there are two ternary invariant points, three solubility curves, and six crystalline regions in the Pb2+, Mg2+//Cl––H2O and Ca2+, Mg2+//Cl––H2O systems. The results of the density-versus-w(CaCl2) plots of the various ternary systems confirm that the density of the equilibrium solution tends to go upward with the increase in the mass fraction of CaCl2. The density of various ternary systems reaches the maximum and equilibrium at the corresponding invariant point, and there is no significant change with the further increase in the CaCl2 mass fraction. Furthermore, the phase diagram of the Pb2+, Mg2+, Ca2+//Cl––H2O quaternary system includes two invariant points, five isothermal dissolution curves, and five crystalline regions. The order of the relative areas of the crystalline regions for the five salts is PbCl2 > CaCl2·2MgCl2·12H2O > 2PbCl2·3MgCl2·18H2O > MgCl2·6H2O > CaCl2·4H2O.
{"title":"Solid–Liquid Phase Equilibria of the Pb2+, Ca2+, Mg2+//Cl––H2O Quaternary System and Its Subsystems at 303.2 K","authors":"Xiangyang Liu, Yanrui Hou, Ruoyu Yang, Jun Luo, Hu Sun, Guanghui Li","doi":"10.1021/acsomega.4c02694","DOIUrl":"https://doi.org/10.1021/acsomega.4c02694","url":null,"abstract":"The solid–liquid phase equilibria of the ternary systems Pb<sup>2+</sup>, Ca<sup>2+</sup>//Cl<sup>–</sup>–H<sub>2</sub>O, Pb<sup>2+</sup>, Mg<sup>2+</sup>//Cl<sup>–</sup>–H<sub>2</sub>O, and Ca<sup>2+</sup>, Mg<sup>2+</sup>//Cl<sup>–</sup>–H<sub>2</sub>O were investigated at atmospheric pressure and <i>T</i> = 303.2 K using the isothermal dissolution equilibrium method. Additionally, solid phase equilibria of the quaternary system Pb<sup>2+</sup>, Mg<sup>2+</sup>, and Ca<sup>2+</sup>//Cl<sup>–</sup>–H<sub>2</sub>O were determined, and the corresponding stable phase diagrams and density-composition diagrams were constructed. The results indicate that the phase diagrams of Pb<sup>2+</sup>, Ca<sup>2+</sup>//Cl<sup>–</sup>–H<sub>2</sub>O mainly consist of a ternary invariant point, two solubility curves, and four crystalline regions, while there are two ternary invariant points, three solubility curves, and six crystalline regions in the Pb<sup>2+</sup>, Mg<sup>2+</sup>//Cl<sup>–</sup>–H<sub>2</sub>O and Ca<sup>2+</sup>, Mg<sup>2+</sup>//Cl<sup>–</sup>–H<sub>2</sub>O systems. The results of the density-versus-<i>w</i>(CaCl<sub>2</sub>) plots of the various ternary systems confirm that the density of the equilibrium solution tends to go upward with the increase in the mass fraction of CaCl<sub>2</sub>. The density of various ternary systems reaches the maximum and equilibrium at the corresponding invariant point, and there is no significant change with the further increase in the CaCl<sub>2</sub> mass fraction. Furthermore, the phase diagram of the Pb<sup>2+</sup>, Mg<sup>2+</sup>, Ca<sup>2+</sup>//Cl<sup>–</sup>–H<sub>2</sub>O quaternary system includes two invariant points, five isothermal dissolution curves, and five crystalline regions. The order of the relative areas of the crystalline regions for the five salts is PbCl<sub>2</sub> > CaCl<sub>2</sub>·2MgCl<sub>2</sub>·12H<sub>2</sub>O > 2PbCl<sub>2</sub>·3MgCl<sub>2</sub>·18H<sub>2</sub>O > MgCl<sub>2</sub>·6H<sub>2</sub>O > CaCl<sub>2</sub>·4H<sub>2</sub>O.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524278","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-01DOI: 10.1021/acsomega.4c03728
Feng Yan, Ziming Huang, Qifu Li, Shengbin Xu, Chaofei Nie, Xue Xia, Fei Yang
Polymer/inorganic nanocomposite pour point depressant (PPD) is a research hotspot in the field of waxy crude oil pipelining. However, the inorganic nanoparticles need to be organically modified to improve their organic compatibility, and the inorganic nanoparticles are harmful to crude oil refining. In this work, organic PSMS with an average size of 1.4 μm was first synthesized by dispersion polymerization. Then, a new type of EVA/PSMS composite PPD was prepared by melt blending. The effects of the PSMS, EVA PPD, and composite PPD on the pour point, rheological properties, and wax precipitating properties of a specific waxy crude oil were investigated. It was found that adding 50–200 ppm of PSMS alone slightly improves the crude oil rheology through a spatial hindrance effect, while adding 20 ppm of EVA PPD greatly improves the crude oil rheology by modifying the wax crystal morphology. Compared with EVA PPD, adding 20 ppm composite PPD improves the crude oil rheology further, and the rheological improving ability first enhances and then weakens with increasing the PSMS content in the composite PPD (0–10 wt %). At the PSMS content in the composite PPD 5 wt %, the EVA/PSMS 5% composite PPD makes the wax crystal aggregates more compact, thus showing the strongest rheological improving ability. The EVA molecules could adsorb on the PSMS and form the composite particles, which further regulate the wax crystal morphology and then improve the crude oil rheology further.
{"title":"Preparation and Performance Evaluation of a New Type of Polyethylene-vinyl Acetate/Polystyrene Microsphere Composite Pour Point Depressant for Waxy Crude Oil","authors":"Feng Yan, Ziming Huang, Qifu Li, Shengbin Xu, Chaofei Nie, Xue Xia, Fei Yang","doi":"10.1021/acsomega.4c03728","DOIUrl":"https://doi.org/10.1021/acsomega.4c03728","url":null,"abstract":"Polymer/inorganic nanocomposite pour point depressant (PPD) is a research hotspot in the field of waxy crude oil pipelining. However, the inorganic nanoparticles need to be organically modified to improve their organic compatibility, and the inorganic nanoparticles are harmful to crude oil refining. In this work, organic PSMS with an average size of 1.4 μm was first synthesized by dispersion polymerization. Then, a new type of EVA/PSMS composite PPD was prepared by melt blending. The effects of the PSMS, EVA PPD, and composite PPD on the pour point, rheological properties, and wax precipitating properties of a specific waxy crude oil were investigated. It was found that adding 50–200 ppm of PSMS alone slightly improves the crude oil rheology through a spatial hindrance effect, while adding 20 ppm of EVA PPD greatly improves the crude oil rheology by modifying the wax crystal morphology. Compared with EVA PPD, adding 20 ppm composite PPD improves the crude oil rheology further, and the rheological improving ability first enhances and then weakens with increasing the PSMS content in the composite PPD (0–10 wt %). At the PSMS content in the composite PPD 5 wt %, the EVA/PSMS 5% composite PPD makes the wax crystal aggregates more compact, thus showing the strongest rheological improving ability. The EVA molecules could adsorb on the PSMS and form the composite particles, which further regulate the wax crystal morphology and then improve the crude oil rheology further.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524281","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-01DOI: 10.1021/acsomega.4c03123
Tilahun Temesgen, Yilkal Dessie, Eneyew Tilahun, Lemma Teshome Tufa, Bedasa Abdisa Gonfa, Taymour A. Hamdalla, C.R. Ravikumar, H C Ananda Murthy
In the current world, storing and converting energy without affecting the natural ecosystem are considered a sustainable and efficient green energy source production technology. Especially, using low-cost, environmentally friendly, and high-cycle stability activated carbon (AC) from the water hyacinth (Eichhornia crassipes) waste material for charge storage application is the current attractive strategy for renewable energy generation. In this study, preparation of AC from water hyacinth using a mixed chemical activation agent followed by activation time was optimized by the I-optimal coordinate exchange design model based on a 3-factor/3-level strategy under nine experimental runs. The optimum conditions to prepare AC were found to be potassium hydroxide (≈17 g) and potassium carbonate (≈11 g), and the carbonization time was approximately 1 h. Under these augmented conditions, the maximum specific capacitance suggested by the designed model was found to be ≈75.2 F/g. The regression coefficient (R2 = 0.9979), adjusted (R2 = 0.9917), predicted (R2 = 0.8706), adequate precision (39.2795), and p-values (0.0062) proved the good correlation between actual and predicted values. The physicochemical and electrochemical properties of the final optimized AC were characterized by thermogravimetric/differential thermal analysis (TGA/DTA), X-ray diffractometry (XRD), Fourier transform infrared (FTIR), Brunauer–Emmett–Teller (BET), scanning electron microscopy–energy dispersive X-ray spectroscopy (SEM-EDS), transmission electron microscopy (TEM), high-resolution TEM (HRTEM), selected area electron diffraction (SAED), and potentiostat (CV and EIS) instruments. Finally, the optimized AC electrode after 100 cycles at a current density of 2 A g–1 retains an efficiency of 71.57%, indicating the good stability and sustainability of this material.
当今世界，在不影响自然生态系统的前提下储存和转换能源被认为是一种可持续的高效绿色能源生产技术。特别是，从布袋莲（Eichhornia crassipes）废料中提取低成本、环保、高循环稳定性的活性炭（AC）用于电荷存储，是当前具有吸引力的可再生能源生产策略。本研究采用混合化学活化剂和活化时间，通过基于 3 因子/3 级策略的 I-optimal 坐标交换设计模型，在 9 次实验运行中对布袋莲活性炭的制备进行了优化。氢氧化钾（≈17 克）和碳酸钾（≈11 克）是制备 AC 的最佳条件，碳化时间约为 1 小时。回归系数（R2 = 0.9979）、调整值（R2 = 0.9917）、预测值（R2 = 0.8706）、适当精度（39.2795）和 p 值（0.0062）证明了实际值与预测值之间的良好相关性。热重/差热分析（TGA/DTA）、X 射线衍射仪（XRD）、傅立叶变换红外光谱（FTIR）、Brunauer-Emmett-Teller（BET）对最终优化 AC 的物理化学和电化学特性进行了表征、扫描电子显微镜-能量色散 X 射线光谱仪 (SEM-EDS)、透射电子显微镜 (TEM)、高分辨率 TEM (HRTEM)、选区电子衍射 (SAED) 和恒电位仪（CV 和 EIS）。最后，经过优化的交流电极在电流密度为 2 A g-1 的条件下循环 100 次后，效率仍保持在 71.57%，这表明这种材料具有良好的稳定性和可持续性。
{"title":"Optimization of Water Hyacinth Stem-Based Oxygen-Functionalized Activated Carbon for Enhanced Supercapacitors","authors":"Tilahun Temesgen, Yilkal Dessie, Eneyew Tilahun, Lemma Teshome Tufa, Bedasa Abdisa Gonfa, Taymour A. Hamdalla, C.R. Ravikumar, H C Ananda Murthy","doi":"10.1021/acsomega.4c03123","DOIUrl":"https://doi.org/10.1021/acsomega.4c03123","url":null,"abstract":"In the current world, storing and converting energy without affecting the natural ecosystem are considered a sustainable and efficient green energy source production technology. Especially, using low-cost, environmentally friendly, and high-cycle stability activated carbon (AC) from the water hyacinth (<i>Eichhornia crassipes</i>) waste material for charge storage application is the current attractive strategy for renewable energy generation. In this study, preparation of AC from water hyacinth using a mixed chemical activation agent followed by activation time was optimized by the I-optimal coordinate exchange design model based on a 3-factor/3-level strategy under nine experimental runs. The optimum conditions to prepare AC were found to be potassium hydroxide (≈17 g) and potassium carbonate (≈11 g), and the carbonization time was approximately 1 h. Under these augmented conditions, the maximum specific capacitance suggested by the designed model was found to be ≈75.2 F/g. The regression coefficient (<i>R</i><sup>2</sup> = 0.9979), adjusted (<i>R</i><sup>2</sup> = 0.9917), predicted (<i>R</i><sup>2</sup> = 0.8706), adequate precision (39.2795), and <i>p</i>-values (0.0062) proved the good correlation between actual and predicted values. The physicochemical and electrochemical properties of the final optimized AC were characterized by thermogravimetric/differential thermal analysis (TGA/DTA), X-ray diffractometry (XRD), Fourier transform infrared (FTIR), Brunauer–Emmett–Teller (BET), scanning electron microscopy–energy dispersive X-ray spectroscopy (SEM-EDS), transmission electron microscopy (TEM), high-resolution TEM (HRTEM), selected area electron diffraction (SAED), and potentiostat (CV and EIS) instruments. Finally, the optimized AC electrode after 100 cycles at a current density of 2 A g<sup>–1</sup> retains an efficiency of 71.57%, indicating the good stability and sustainability of this material.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-01DOI: 10.1021/acsomega.4c01317
Prarthana Chatterjee, Rohit Karn, Arnold Emerson. I, Satarupa Banerjee
In addition to several other malignancies, the ligand-activated aryl hydrocarbon receptor (AhR) signaling pathway has been found to enhance the risk of triple-negative breast cancer (TNBC). Many natural compounds of pharmaceutical importance are identified as antagonistic exogenous ligands of AhR. The expressional lack of hormone receptors coupled with adverse prognosis leads to the absence of molecular-targeted therapy in TNBC. Hence, discovering low-cost therapeutic alternatives involving the identification of effective biomarkers is an urgent necessity. This study investigates the binding mechanism of resveratrol, a dietary exogenous AhR ligand against the high-penetrance genes in TNBC, viz., PALB2, TP53, PTEN, STK11, BRCA1, and BRCA2. Post-pharmacokinetic evaluation, molecular docking revealed the binding energy scores of resveratrol against the six TNBC high-penetrance receptors. The results obtained from docking were confirmed by molecular dynamics simulation including principal component analysis, calculation of total interaction energy, and free-energy landscape computation. PALB2 emerged as a promising therapeutic receptor of resveratrol. Furthermore, the PALB2–resveratrol binding dynamics were evaluated against olaparib, an FDA-approved standardized TNBC inhibitor. Our study reveals comparatively better chemistry of PALB2–resveratrol than PALB2–olaparib. Considering the current surge in the discovery of precision medicine in biomarker-based cancer therapeutics, this study proposes PALB2–resveratrol as a unique drug–receptor combination thus awaiting validation through in vitro studies.
{"title":"Deciphering the Chemotherapeutic Role of the Aryl Hydrocarbon Receptor Antagonist Resveratrol against the High-Penetrance Genes of Triple-Negative Breast Cancer","authors":"Prarthana Chatterjee, Rohit Karn, Arnold Emerson. I, Satarupa Banerjee","doi":"10.1021/acsomega.4c01317","DOIUrl":"https://doi.org/10.1021/acsomega.4c01317","url":null,"abstract":"In addition to several other malignancies, the ligand-activated aryl hydrocarbon receptor (AhR) signaling pathway has been found to enhance the risk of triple-negative breast cancer (TNBC). Many natural compounds of pharmaceutical importance are identified as antagonistic exogenous ligands of AhR. The expressional lack of hormone receptors coupled with adverse prognosis leads to the absence of molecular-targeted therapy in TNBC. Hence, discovering low-cost therapeutic alternatives involving the identification of effective biomarkers is an urgent necessity. This study investigates the binding mechanism of resveratrol, a dietary exogenous AhR ligand against the high-penetrance genes in TNBC, viz., PALB2, TP53, PTEN, STK11, BRCA1, and BRCA2. Post-pharmacokinetic evaluation, molecular docking revealed the binding energy scores of resveratrol against the six TNBC high-penetrance receptors. The results obtained from docking were confirmed by molecular dynamics simulation including principal component analysis, calculation of total interaction energy, and free-energy landscape computation. PALB2 emerged as a promising therapeutic receptor of resveratrol. Furthermore, the PALB2–resveratrol binding dynamics were evaluated against olaparib, an FDA-approved standardized TNBC inhibitor. Our study reveals comparatively better chemistry of PALB2–resveratrol than PALB2–olaparib. Considering the current surge in the discovery of precision medicine in biomarker-based cancer therapeutics, this study proposes PALB2–resveratrol as a unique drug–receptor combination thus awaiting validation through in vitro studies.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We report the epitaxial growth of a monoclinic VO2 thin film on the CoFe2O4(111) template, assisted by an interfacial layer of the metastable orthorhombic phase. The interface between orthorhombic VO2 and CoFe2O4 is atomically sharp without noticeable interfacial diffusion. The (010)-faceted orthorhombic VO2 layer is lattice-matched to both the CoFe2O4(111) template and the monoclinic phase, although they have different surface symmetries. The occurrence of an orthorhombic VO2 thin layer significantly lowers the in-plane misfit strains of the monoclinic VO2 epilayer, along both the [100] and [001] axes. Our first-principles calculations confirm that the low-misfit orthorhombic VO2 is preferred on CoFe2O4(111) over the large-misfit monoclinic phase, at the initial growth stage. Additionally, upon increasing the film thickness to ∼8 nm, the orthorhombic phase is no longer favored, and the bulk stable monoclinic VO2 appears to minimize the free energy of the system. Moreover, we show that the metal-to-insulator transition of our VO2 epilayer can be efficiently triggered by both the temperature and Joule self-heating effect.
{"title":"Epitaxy of Monoclinic VO2 on Large-Misfit 3m Template Enabled by a Metastable Interfacial Layer","authors":"Zhiwei Zhang, Xingxing Li, Yong Cheng, Bo Li, Jinliang Wu, Ling Zhang, Zhigang Yin, Xingwang Zhang","doi":"10.1021/acsomega.4c03810","DOIUrl":"https://doi.org/10.1021/acsomega.4c03810","url":null,"abstract":"We report the epitaxial growth of a monoclinic VO<sub>2</sub> thin film on the CoFe<sub>2</sub>O<sub>4</sub>(111) template, assisted by an interfacial layer of the metastable orthorhombic phase. The interface between orthorhombic VO<sub>2</sub> and CoFe<sub>2</sub>O<sub>4</sub> is atomically sharp without noticeable interfacial diffusion. The (010)-faceted orthorhombic VO<sub>2</sub> layer is lattice-matched to both the CoFe<sub>2</sub>O<sub>4</sub>(111) template and the monoclinic phase, although they have different surface symmetries. The occurrence of an orthorhombic VO<sub>2</sub> thin layer significantly lowers the in-plane misfit strains of the monoclinic VO<sub>2</sub> epilayer, along both the [100] and [001] axes. Our first-principles calculations confirm that the low-misfit orthorhombic VO<sub>2</sub> is preferred on CoFe<sub>2</sub>O<sub>4</sub>(111) over the large-misfit monoclinic phase, at the initial growth stage. Additionally, upon increasing the film thickness to ∼8 nm, the orthorhombic phase is no longer favored, and the bulk stable monoclinic VO<sub>2</sub> appears to minimize the free energy of the system. Moreover, we show that the metal-to-insulator transition of our VO<sub>2</sub> epilayer can be efficiently triggered by both the temperature and Joule self-heating effect.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524282","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-01DOI: 10.1021/acsomega.4c01480
Dominika A. Buchberger, Bartosz Hamankiewicz, Monika Michalska, Alicja Głaszczka, Andrzej Czerwinski
In this study, we focus on the large-scale ex situ Raman mapping of LiMn2O4 (LMO) electrodes maintained at varying states of charge. A comprehensive statistical analysis has been conducted at an area of ca. 3660 μm2 on more than 3100 collected spectra for each LMO electrode sample. High-definition ex situ Raman maps provide profound insight into the lithiation process, offering an additional perspective on the mechanism of LMO intercalation. These maps clearly depict the coexistence of two phases, with evident phase transitions and state-of-charge gradients. The set of spectra with various state-of-charge has been successfully deconvoluted taking into account the two-phase character of the ongoing reaction. In addition, we performed the study on the samples operated for 50 cycles at the high C-rates and tracked their delithiation state and impurity formation. This technique serves as a complementary visualization and analytical tool alongside other bulk-type methods employed in battery diagnostics. Importantly, this ex situ Raman mapping approach is applicable to any electrode material exhibiting a Raman response.
{"title":"Ex Situ Raman Mapping of LiMn2O4 Electrodes Cycled in Lithium-Ion Batteries","authors":"Dominika A. Buchberger, Bartosz Hamankiewicz, Monika Michalska, Alicja Głaszczka, Andrzej Czerwinski","doi":"10.1021/acsomega.4c01480","DOIUrl":"https://doi.org/10.1021/acsomega.4c01480","url":null,"abstract":"In this study, we focus on the large-scale ex situ Raman mapping of LiMn<sub>2</sub>O<sub>4</sub> (LMO) electrodes maintained at varying states of charge. A comprehensive statistical analysis has been conducted at an area of ca. 3660 μm<sup>2</sup> on more than 3100 collected spectra for each LMO electrode sample. High-definition ex situ Raman maps provide profound insight into the lithiation process, offering an additional perspective on the mechanism of LMO intercalation. These maps clearly depict the coexistence of two phases, with evident phase transitions and state-of-charge gradients. The set of spectra with various state-of-charge has been successfully deconvoluted taking into account the two-phase character of the ongoing reaction. In addition, we performed the study on the samples operated for 50 cycles at the high C-rates and tracked their delithiation state and impurity formation. This technique serves as a complementary visualization and analytical tool alongside other bulk-type methods employed in battery diagnostics. Importantly, this ex situ Raman mapping approach is applicable to any electrode material exhibiting a Raman response.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524276","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Liquid loading significantly hinders gas production in unconventional shale wells, restricting flow and causing productivity decline. This study presents a novel approach to address this challenge, utilizing thermochemical fluids to generate in situ pressure and heat and effectively mitigating liquid loading issues. Laboratory experiments were conducted using a specially designed flow loop system to evaluate the performance of thermochemical fluids in alleviating liquid loading. The key treatment parameters such as thermochemical volumes, injection rate, number of cycles, and optimum injection time were optimized to improve the removal efficiency. In addition, PIPESIM software (pipe simulation program) was used to validate the effectiveness of the thermochemical approach for removing the liquid loading issue. Both laboratory results and PIPESIM outcomes confirmed the efficiency of thermochemical fluids in handling liquid loading. Removal efficiency of more than 90% can be achieved using thermochemical injection. The liquid removal efficiency increases with the number of cycles due to the generation of more pressure and heat at later injection cycles. Increasing injection cycles from 1 to 3 resulted in liquid removal efficiency rising from 17 to 95%. Also, PIPESIM results indicated that the gas production rate can be improved by around 74% after applying thermochemical treatment. Overall, this study introduces an effective treatment for liquid loading mitigation with significant potential to enhance gas production. The proposed method offers several advantages, including ease of application and extended well life.
{"title":"Mitigating Liquid Loading in Gas Wells Using Thermochemical Fluid Injection: An Experimental and Simulation Study","authors":"Abdelaziz Elyasa, Amjed Hassan, Mohamed Mahmoud, Rahul Gajbhiye, Ammar El-Husseiny, Israa S. Abu-Mahfouz","doi":"10.1021/acsomega.4c04423","DOIUrl":"https://doi.org/10.1021/acsomega.4c04423","url":null,"abstract":"Liquid loading significantly hinders gas production in unconventional shale wells, restricting flow and causing productivity decline. This study presents a novel approach to address this challenge, utilizing thermochemical fluids to generate in situ pressure and heat and effectively mitigating liquid loading issues. Laboratory experiments were conducted using a specially designed flow loop system to evaluate the performance of thermochemical fluids in alleviating liquid loading. The key treatment parameters such as thermochemical volumes, injection rate, number of cycles, and optimum injection time were optimized to improve the removal efficiency. In addition, PIPESIM software (pipe simulation program) was used to validate the effectiveness of the thermochemical approach for removing the liquid loading issue. Both laboratory results and PIPESIM outcomes confirmed the efficiency of thermochemical fluids in handling liquid loading. Removal efficiency of more than 90% can be achieved using thermochemical injection. The liquid removal efficiency increases with the number of cycles due to the generation of more pressure and heat at later injection cycles. Increasing injection cycles from 1 to 3 resulted in liquid removal efficiency rising from 17 to 95%. Also, PIPESIM results indicated that the gas production rate can be improved by around 74% after applying thermochemical treatment. Overall, this study introduces an effective treatment for liquid loading mitigation with significant potential to enhance gas production. The proposed method offers several advantages, including ease of application and extended well life.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141531821","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-01DOI: 10.1021/acsomega.4c01879
Yifan Pu, Song Li, Dazhen Tang
Hydraulic fracturing technology has become a common practice to enhance the permeability of coal seams, and its effectiveness significantly impacts the productivity of coalbed methane (CBM) wells. In this study, multiple data sets, including fracturing reports, productivity data, and microseismic monitoring, were utilized to analyze the factors influencing fracturing effectiveness and gas well production at the southern margin of the Qinshui Basin, China, especially the Zhengzhuang and Fanzhuang blocks. Statistics revealed that the fracturing displacement, liquid consumption, and sand consumption were 8 m3/min, 17.69–1386.52 m3 (averaging 728.42 m3), and 28.5–46.1 m3 (averaging 40 m3), respectively. There were differences in the types of fracturing curves among blocks or well groups, and the natural fracture system was identified as the key factor affecting their characteristics. The coal seams with high density of microfractures in Zhengzhuang reduce the fracture threshold of reservoirs during hydraulic fracturing, resulting in a lower fracture response ratio than that of Fanzhuang (71.0 vs 80.3%). Well groups with higher microfracture width in coal seams (Group-ZC and DS) experienced a further reduction in fracture response (averaging 67.2 vs 80.3%), and the connection of hydraulic fractures (HFs) with these high-permeability microfractures lead to an increase in the proportion of fluctuating fracturing curves (averaging 52.2 vs 33.6%). Regional structural features and fracturing effectiveness jointly affected the production of CBM wells. The productivity in Zhengzhuang was lower than that in Fanzhuang due to the highly developed faults and deeply buried coal seams. Shallow coal seams with a high width of microfractures and a low-stress environment were easily supported by a proppant, forming a complex HF network and yielding a high productivity (Group-ZC and DS). For other deeper well groups, proppant migration became unfavorable once high-angle and complex branch HF clusters formed in coal seams, leading to local low-efficiency wells and fluctuating fracturing curves.
{"title":"Fracturing Construction Curves and Fracture Geometries of Coals in the Southern Qinshui Basin, China: Implication for Coalbed Methane Productivity","authors":"Yifan Pu, Song Li, Dazhen Tang","doi":"10.1021/acsomega.4c01879","DOIUrl":"https://doi.org/10.1021/acsomega.4c01879","url":null,"abstract":"Hydraulic fracturing technology has become a common practice to enhance the permeability of coal seams, and its effectiveness significantly impacts the productivity of coalbed methane (CBM) wells. In this study, multiple data sets, including fracturing reports, productivity data, and microseismic monitoring, were utilized to analyze the factors influencing fracturing effectiveness and gas well production at the southern margin of the Qinshui Basin, China, especially the Zhengzhuang and Fanzhuang blocks. Statistics revealed that the fracturing displacement, liquid consumption, and sand consumption were 8 m<sup>3</sup>/min, 17.69–1386.52 m<sup>3</sup> (averaging 728.42 m<sup>3</sup>), and 28.5–46.1 m<sup>3</sup> (averaging 40 m<sup>3</sup>), respectively. There were differences in the types of fracturing curves among blocks or well groups, and the natural fracture system was identified as the key factor affecting their characteristics. The coal seams with high density of microfractures in Zhengzhuang reduce the fracture threshold of reservoirs during hydraulic fracturing, resulting in a lower fracture response ratio than that of Fanzhuang (71.0 vs 80.3%). Well groups with higher microfracture width in coal seams (Group-ZC and DS) experienced a further reduction in fracture response (averaging 67.2 vs 80.3%), and the connection of hydraulic fractures (HFs) with these high-permeability microfractures lead to an increase in the proportion of fluctuating fracturing curves (averaging 52.2 vs 33.6%). Regional structural features and fracturing effectiveness jointly affected the production of CBM wells. The productivity in Zhengzhuang was lower than that in Fanzhuang due to the highly developed faults and deeply buried coal seams. Shallow coal seams with a high width of microfractures and a low-stress environment were easily supported by a proppant, forming a complex HF network and yielding a high productivity (Group-ZC and DS). For other deeper well groups, proppant migration became unfavorable once high-angle and complex branch HF clusters formed in coal seams, leading to local low-efficiency wells and fluctuating fracturing curves.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-01DOI: 10.1021/acsomega.4c03208
Etify A. Bakhite, Shaaban Kamel Mohamed, Chin-Hung Lai, Karthikeyan Subramani, Islam S. Marae, Suzan Abuelhassan, Abdelhamid A. E. Soliman, Mohamed S. K. Youssef, Hatem A. Abuelizz, Joel T. Mague, Rashad Al-Salahi, Youness El Bakri
Ethyl-2-((8-cyano-3,5,9a-trimethyl-1-(4-oxo-4,5-dihydrothiazol-2-yl)-4-phenyl-3a,4,9,9a-tetrahydro-1H-pyrazolo[3,4-g]isoquinolin-7-yl)thio)acetate (5) was synthesized, and its structure was characterized by IR, MS, and NMR (1H and 13C) and verified by a single-crystal X-ray structure determination. Compound 5 adopts a “pincer” conformation. In the crystal, the hydrogen bonds of −H···O, C–H···O, and O–H···S form thick layers of molecules that are parallel to (101). The layers are linked by C–H···π(ring) interactions. The Hirshfeld surface analysis shows that intermolecular hydrogen bonding plays a more important role than both intramolecular hydrogen bonding and π···π stacking in the crystal. The intramolecular noncovalent interactions in 5 were studied by QTAIM, NCI, and DFT-NBO calculations. Based on structural activity relationship studies, leucine-rich repeat kinase 2 (LRRK2) was found to bind 5 and was further subjected to molecular docking studies, molecular dynamics, and ADMET analysis to probe potential drug candidacy.
{"title":"Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Approach of a New Pyrazolo[3,4-g]isoquinoline Derivative as Potent against Leucine-Rich Repeat Kinase 2 (LRRK2)","authors":"Etify A. Bakhite, Shaaban Kamel Mohamed, Chin-Hung Lai, Karthikeyan Subramani, Islam S. Marae, Suzan Abuelhassan, Abdelhamid A. E. Soliman, Mohamed S. K. Youssef, Hatem A. Abuelizz, Joel T. Mague, Rashad Al-Salahi, Youness El Bakri","doi":"10.1021/acsomega.4c03208","DOIUrl":"https://doi.org/10.1021/acsomega.4c03208","url":null,"abstract":"Ethyl-2-((8-cyano-3,5,9a-trimethyl-1-(4-oxo-4,5-dihydrothiazol-2-yl)-4-phenyl-3a,4,9,9a-tetrahydro-1<i>H</i>-pyrazolo[3,4-<i>g</i>]isoquinolin-7-yl)thio)acetate (<b>5</b>) was synthesized, and its structure was characterized by IR, MS, and NMR (<sup>1</sup>H and <sup>13</sup>C) and verified by a single-crystal X-ray structure determination. Compound <b>5</b> adopts a “pincer” conformation. In the crystal, the hydrogen bonds of −H···O, C–H···O, and O–H···S form thick layers of molecules that are parallel to (101). The layers are linked by C–H···π(ring) interactions. The Hirshfeld surface analysis shows that intermolecular hydrogen bonding plays a more important role than both intramolecular hydrogen bonding and π···π stacking in the crystal. The intramolecular noncovalent interactions in <b>5</b> were studied by QTAIM, NCI, and DFT-NBO calculations. Based on structural activity relationship studies, leucine-rich repeat kinase 2 (LRRK2) was found to bind <b>5</b> and was further subjected to molecular docking studies, molecular dynamics, and ADMET analysis to probe potential drug candidacy.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141524280","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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