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Development of a 3D Printing-Enabled Cost-Effective Multimodal Raman Probe with High Signal-to-noise Ratio Raman Spectrum Measurements 开发具有高信噪比拉曼光谱测量功能的三维打印成本效益型多模态拉曼探针
IF 4.1 3区 化学
ACS Omega Pub Date : 2024-09-20 DOI: 10.1021/acsomega.4c04676
Ezekiel Edward Nettey-Oppong, Ahmed Ali, Jiwon Ahn, Riaz Muhammad, Hyun Jin Lee, Hyun-Woo Jeong, Kyung Min Byun, Seung Ho Choi
{"title":"Development of a 3D Printing-Enabled Cost-Effective Multimodal Raman Probe with High Signal-to-noise Ratio Raman Spectrum Measurements","authors":"Ezekiel Edward Nettey-Oppong, Ahmed Ali, Jiwon Ahn, Riaz Muhammad, Hyun Jin Lee, Hyun-Woo Jeong, Kyung Min Byun, Seung Ho Choi","doi":"10.1021/acsomega.4c04676","DOIUrl":"https://doi.org/10.1021/acsomega.4c04676","url":null,"abstract":"Raman spectroscopy has emerged as a pivotal analytical instrument, valued for its nondestructive capabilities and its capacity to provide essential material-specific insights. However, the excessive costs associated with commercially available Raman instruments present a barrier to their accessibility for many academic institutions and broader usage. Herein, we introduce an affordable and accessible approach to constructing a versatile Raman instrument capable of accommodating both spectroscopic and microscopic analyses. Through this multimodal approach that concurrently captures Raman signal and image data, we demonstrate color-based alcohol detection, showcase a high signal-to-noise ratio achieved through meticulous hardware design and signal processing, and present a cost-effective, modular design utilizing 3D printing technology. This system offers adaptability to address diverse research needs and requirements. We systematically detail the fabrication process, including the utilization of a 3D printer to produce necessary components, ultimately resulting in the assembly of a functional Raman probe system. Our experiments and subsequent analyses substantiate the accuracy and reliability of the constructed system. Specifically, we conducted experiments involving three distinct samples: water, ethanol, and methanol using the Raman probe, successfully confirming their unique Raman spectra. Furthermore, our Raman probe accurately identified ethanol concentration by assessing mixed samples with varying water-to-ethanol ratios and demonstrated a coefficient of determination value of 0.9993. This underscores the performance of the constructed Raman probe and positions it as a viable option for characterization, particularly in regions where access to conventional Raman probe may be limited.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142254321","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}
引用次数: 0
Comprehensive Exploration of Bromophenol Derivatives: Promising Antibacterial Agents against SA and MRSA 全面探索溴酚衍生物:有望抗击 SA 和 MRSA 的抗菌剂
IF 4.1 3区 化学
ACS Omega Pub Date : 2024-09-20 DOI: 10.1021/acsomega.4c06115
Ta Ngoc Ly, Le My Lan, Ming-Yu Tsai, Yun-Wen Chen, Hsin-Yi Hung
{"title":"Comprehensive Exploration of Bromophenol Derivatives: Promising Antibacterial Agents against SA and MRSA","authors":"Ta Ngoc Ly, Le My Lan, Ming-Yu Tsai, Yun-Wen Chen, Hsin-Yi Hung","doi":"10.1021/acsomega.4c06115","DOIUrl":"https://doi.org/10.1021/acsomega.4c06115","url":null,"abstract":"The incidence of treatment failure due to multidrug-resistant pathogens elevated over the years; the rate is much higher than new antibiotic drug discovery. Therefore, bromophenol derivatives as potential antibacterial agents on <i>Staphylococcus aureus</i> and MRSA were explored in this research via integrating chemistry, microbiology, and pharmacology to address significant knowledge gaps pertaining to the antibacterial activity of bromophenols based on their functional groups. Surprisingly, a simple molecule, 3-bromo-2,6-dihydroxyacetophenone (<b>2</b>), exhibited good anti-<i>S. aureus</i> activity and even MRSA, a drug-resistant strain. In addition, compound <b>2</b> also inhibited a common resistant pathway of pathogens, biofilm formation of <i>S. aureus</i> and MRSA. Moreover, the therapeutic index of <b>2</b> is up to 598, which can be viewed as highly selective and having low toxicity to human HEK-293 cells. Although these compounds displayed less effectiveness for the Gram-negative bacterium, <i>Pseudomonas aeruginosa</i>, they still manifested some effects on the virulence properties of <i>P. aeruginosa</i>, such as biofilm formation, pyocyanin production, and swarming motility. <i>In silico</i> analyses of the structure–activity relationship as well as ADMET properties were discussed in the end. This study shed some light on the antibacterial activities of bromophenols.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142254323","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}
引用次数: 0
Optimization of Reverse Transcription Loop-Mediated Isothermal Amplification for In Situ Detection of SARS-CoV-2 in a Micro-Air-Filtration Device Format 优化反转录环路介导等温扩增技术,在微空气过滤装置中原位检测 SARS-CoV-2
IF 4.1 3区 化学
ACS Omega Pub Date : 2024-09-20 DOI: 10.1021/acsomega.4c05784
Jacob Fry, Jean Y. H. Lee, Julie L. McAuley, Jessica L. Porter, Ian R. Monk, Samuel T. Martin, David J. Collins, Gregory J. Barbante, Nicholas J. Fitzgerald, Timothy P. Stinear
{"title":"Optimization of Reverse Transcription Loop-Mediated Isothermal Amplification for In Situ Detection of SARS-CoV-2 in a Micro-Air-Filtration Device Format","authors":"Jacob Fry, Jean Y. H. Lee, Julie L. McAuley, Jessica L. Porter, Ian R. Monk, Samuel T. Martin, David J. Collins, Gregory J. Barbante, Nicholas J. Fitzgerald, Timothy P. Stinear","doi":"10.1021/acsomega.4c05784","DOIUrl":"https://doi.org/10.1021/acsomega.4c05784","url":null,"abstract":"The Coronavirus disease 2019 (COVID-19) pandemic has supercharged innovation in the field of molecular diagnostics and led to the exploration of systems that permit the autonomous identification of airborne infectious agents. Airborne virus detection is an emerging approach for determining exposure risk, although current methods limit intervention timeliness. Here, we explore reverse transcription loop-mediated isothermal amplification (RT-LAMP) assays for one-pot detection of Severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2) (SCV2) run on membrane filters suitable for micro-air-filtration of airborne viruses. We use a design of experiments statistical framework to establish the optimal additive composition for running RT-LAMP on membrane filters. Using SCV2 liquid spike-in experiments and fluorescence detection, we show that single-pot RT-LAMP on glass fiber filters reliably detected 0.10 50% tissue culture infectious dose (TCID<sub>50</sub>) SCV2 per reaction (3600 E-gene copies) and is an order of magnitude more sensitive than conventional RT-LAMP.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142254331","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}
引用次数: 0
Affordable Two-Dimensional Layered Cd(II) Coordination Polymer: High-Performance Pseudocapacitor Electrode Behavior 价格合理的二维层状镉(II)配位聚合物:高性能伪电容器电极行为
IF 4.1 3区 化学
ACS Omega Pub Date : 2024-09-20 DOI: 10.1021/acsomega.4c06108
Samika Anand, Sunaja Devi Kalathiparambil Rajendra Pai, Abhishek Kumar, Channabasaveshwar V. Yelamaggad
{"title":"Affordable Two-Dimensional Layered Cd(II) Coordination Polymer: High-Performance Pseudocapacitor Electrode Behavior","authors":"Samika Anand, Sunaja Devi Kalathiparambil Rajendra Pai, Abhishek Kumar, Channabasaveshwar V. Yelamaggad","doi":"10.1021/acsomega.4c06108","DOIUrl":"https://doi.org/10.1021/acsomega.4c06108","url":null,"abstract":"In recent years, pseudocapacitive materials have been investigated rigorously as they provide a unique pathway for realizing high-energy and high-power densities. However, innovative approaches involving rational design and synthesis of new materials are still vital to address concerns such as degradation, low conductivity, low cycling performance, high resistance, production cost, etc. Working in this direction, we report the cost-effective synthesis, characterization, and excellent pseudocapacitive behavior of a Cd(II)-based coordination polymer (COP) abbreviated as Cd(DAB). It has been realized in quantitative yield through a facile one-pot reaction occurring among the N4-ligand, 3,3′-diaminobenzidine (DAB), and Cd(II) ions, derived from Cd(OAc)<sub>2</sub>·2H<sub>2</sub>O, at room temperature. The proposed structure of the COP was ascertained by subjecting it to various standard spectroscopic and electron microscopic studies; these techniques reveal the self-assembly of indefinitely long coordination strands into a two-dimensional (2D) layered structure. The electrochemical performance of Cd(DAB) was evaluated as an electrode material for supercapacitors. Owing to its high conductivity, it portrayed remarkable energy storage (pseudocapacitor) behavior; it exhibited a high specific capacitance of 1341.6 F g<sup>–1</sup> and a long cycle life with 81% retention over 10,000 cycles at 20 A g<sup>–1</sup>. Additionally, an asymmetrical supercapacitor device was fabricated, which exhibited a specific capacitance of 428.5 F g<sup>–1</sup> at a current density of 1 A g<sup>–1</sup>.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142254322","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}
引用次数: 0
Application of Low-Temperature Air Plasma for the Enhancement of Defense Fabric’s Self-Cleaning Property 应用低温空气等离子体增强国防织物的自洁性能
IF 4.1 3区 化学
ACS Omega Pub Date : 2024-09-20 DOI: 10.1021/acsomega.4c06893
Shilpi Akter, Md. Faisal Mahmud, A. N. M. Masudur Rahman, Nadvi Mamun Pritha, Md. Mahmudul Hasan, Md. Hedayet Ullah, Md. Rowshanuzzaman Kanon, Fayeeka Tasnim Ahona, Bebe Fatema Bristy
{"title":"Application of Low-Temperature Air Plasma for the Enhancement of Defense Fabric’s Self-Cleaning Property","authors":"Shilpi Akter, Md. Faisal Mahmud, A. N. M. Masudur Rahman, Nadvi Mamun Pritha, Md. Mahmudul Hasan, Md. Hedayet Ullah, Md. Rowshanuzzaman Kanon, Fayeeka Tasnim Ahona, Bebe Fatema Bristy","doi":"10.1021/acsomega.4c06893","DOIUrl":"https://doi.org/10.1021/acsomega.4c06893","url":null,"abstract":"Self-cleaning textiles have the potential to revolutionize the lives of people like military personnel and hikers who spend extended periods of time in the sun and have restricted access to washing facilities. This research aims to develop the self-cleaning capability of defense uniforms by utilizing air plasma treatment and applying TiO<sub>2</sub> nanocoating. Following plasma treatment of differing durations (2, 4, 6, 8, and 10 min, respectively), a pad-dry cure method was employed to apply a TiO<sub>2</sub> coating to each sample, while keeping other processing parameters constant. SEM, Fourier transform infrared spectroscopy, ultraviolet protection factor (UVPF), energy-dispersive X-rays, and a water contact angle test were performed in order to validate the air plasma-induced surface modification. There was a gradual escalation in the rate of TiO<sub>2</sub> absorption with an extension of the plasma treatment duration. Afterward, the samples were stained with various organic and inorganic compounds, including oil, ink, soil, and coffee, and subsequently exposed to sunlight for a period of 6 h. The samples demonstrated an enhanced cleaning effectiveness with increasing quantities of TiO<sub>2</sub>. The reflectance value and visual assessment of washed sample showed a reduced yet still present self-cleaning characteristic. The UVPF of the samples increased gradually as the duration of plasma treatment increased due to the UV absorption properties of TiO<sub>2</sub>, as validated by measuring the band gap energy.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142254324","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}
引用次数: 0
Insights into the Chemical Structure and Antioxidant Activity of Lignin Extracted from Bamboo by Acidic Deep Eutectic Solvents 通过酸性深共晶溶剂从竹子中提取木质素的化学结构和抗氧化活性的启示
IF 4.1 3区 化学
ACS Omega Pub Date : 2024-09-19 DOI: 10.1021/acsomega.4c06259
Kaiqin Song, Liping Yu, Shoulu Yang, Yan Cao, Lifen Li, Zhigang Wu, Hongtao Shi, Qiaorun Ma
{"title":"Insights into the Chemical Structure and Antioxidant Activity of Lignin Extracted from Bamboo by Acidic Deep Eutectic Solvents","authors":"Kaiqin Song, Liping Yu, Shoulu Yang, Yan Cao, Lifen Li, Zhigang Wu, Hongtao Shi, Qiaorun Ma","doi":"10.1021/acsomega.4c06259","DOIUrl":"https://doi.org/10.1021/acsomega.4c06259","url":null,"abstract":"Deep eutectic solvents (DESs) composed of choline chloride as hydrogen bond acceptors (HBAs) and six organic acids as hydrogen bond donors (HBDs) were used to extract lignin from bamboo (<i>Phyllostachys edulis</i> (Carrière) J. Houz.). The structures of the DES-extracted lignin samples were analyzed by Fourier-transform infrared spectroscopy (FT-IR), UV–visible spectroscopy (UV–vis), thermogravimetric analysis (TG), and gel permeation chromatography (GPC) to investigate the relationship between the chemical structure of lignin and its antioxidant activity. The results showed that DES treatment removed a large portion of the lignin (73.37–86.38%) from bamboo, and the chemical structure of lignin was changed due to the use of different types of HBDs. The extracted lignin exhibited good UV–vis light shielding properties, thermal stability, and antioxidant activity. Moreover, the total phenolic hydroxyl content of lignins was positively correlated with their antioxidant activity, while the molecular weight of lignins was negatively correlated with their antioxidant activity. Notably, lignin extracted with choline chloride-<i>p</i>-toluenesulfonic acid had the highest phenolic hydroxyl content and lower molecular weight, showing the strongest antioxidant activity (IC<sub>50 DPPH</sub> = 417.69 μg/mL, IC<sub>50 ABTS</sub> = 58.62 μg/mL). This study confirms the high thermal stability, excellent antioxidant activity, and UV shielding properties of lignin extracted with choline chloride-organic acid DESs, suggesting its potential application in the fields of antioxidants and material modifiers.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142254060","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}
引用次数: 0
Geological, Tectonic, and Lithological Evaluation Approach of the Fault Hydraulic Conductive Property 断层导水特性的地质、构造和岩性评估方法
IF 4.1 3区 化学
ACS Omega Pub Date : 2024-09-19 DOI: 10.1021/acsomega.4c01155
Hairui Li, Wenping Li, Liangning Li, Zhenmeng Lv, Yichao Tang
{"title":"Geological, Tectonic, and Lithological Evaluation Approach of the Fault Hydraulic Conductive Property","authors":"Hairui Li, Wenping Li, Liangning Li, Zhenmeng Lv, Yichao Tang","doi":"10.1021/acsomega.4c01155","DOIUrl":"https://doi.org/10.1021/acsomega.4c01155","url":null,"abstract":"The hydraulic characteristics of faults are of great significance for groundwater transport. Many groundwater inrush disasters are caused by hydraulically conductive faults. However, the hydraulic conductive property of a fault is complex and varies in different parts, and evaluation in coal mines has always been a hard challenge for hydrogeologists. An evaluation model proposed by Li et al. partially solves the above-mentioned problem [<contrib-group><span>Li, L. N.</span></contrib-group> <cite><i>Nat. Resour. Res.</i></cite> <span>2022</span>, <em>31</em>, 849–865]. However, this model has two shortcomings: (1) They focused only on small faults and did not have a specific method for large faults with a drop of more than 100 m. (2) The problem of differences between different locations of the same fault is not solved. This paper presents a method to estimate the fault hydraulic conductive property using abundant geological exploration data without hydrologic tests. First, the influence of fault rocks, water pressure, and geostress on the fault hydraulic conductive property was analyzed. Moreover, four evaluation indices, namely, the fault shaliness index (FSI), mudstone deformation index (MDI), fault rock plugging index (FRPI), and water pressure index (WPI), were proposed, and evaluation criteria were established to divide the fault hydraulic conductive property into five grades. This method was applied in Shandong Province and verified by hydrochemical experiments, surface boreholes, injection tests, and geophysical data. Furthermore, the method may be transferable to other coal mines with similar geological and hydrogeological characteristics.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142254325","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}
引用次数: 0
HNTs Improve Flame Retardant and Thermal Insulation of the PVA/CA Composite Aerogel HNT 提高了 PVA/CA 复合气凝胶的阻燃性和隔热性能
IF 4.1 3区 化学
ACS Omega Pub Date : 2024-09-19 DOI: 10.1021/acsomega.4c04296
Taopeng Yang, Jiayou Xu, Shu Lv
{"title":"HNTs Improve Flame Retardant and Thermal Insulation of the PVA/CA Composite Aerogel","authors":"Taopeng Yang, Jiayou Xu, Shu Lv","doi":"10.1021/acsomega.4c04296","DOIUrl":"https://doi.org/10.1021/acsomega.4c04296","url":null,"abstract":"Porous materials are widely used in construction, batteries, electrical appliances, and other fields. In order to meet the demand for flame-retardant and thermal insulation properties of organic porous materials, in this work, poly(vinyl alcohol)/calcium alginate/halloysite nanotube (PVA/CA/HNTs) aerogels with a hierarchical pore structure at micrometer–nanometer scales were prepared through freeze-drying using PVA as the substrate. The cross-linking reactions of PVA with H<sub>3</sub>BO<sub>3</sub> and sodium alginate (SA) with CaCl<sub>2</sub> constructed a double cross-linking network structure within the aerogel. And the HNTs were incorporated as reinforcing agents. The experimental results showed that the PVA/CA/HNTs aerogels had excellent flame-retardant and thermal insulation properties, and the heat release rate (HRR) and total heat release (THR) were effectively reduced compared to the PVA/CA aerogel. In addition, PVA/CA/HNTs aerogels had a high limiting oxygen index (LOI 60%) and low thermal conductivity (0.040 W/m·K). While their surface was subjected to a flame (800–1000 °C) for 25 min, the temperatures of the back surface were still lower than 80 °C. The low thermal conductivity of HNTs with hollow nanotube-like structures and the excellent flame-retardant properties of CA contributed to this phenomenon. The presence of HNTs and CA facilitated the formation of a dense carbon layer during combustion, enhancing the flame retardancy for PVA. In addition, the interpenetrating cross-linking network and the unique nanopores of HNTs collectively established a hierarchical pore structure within the gel, effectively impeding substance and heat exchange between the substrate and external environment. As the flame-retardant and thermal insulating material, PVA/CA/HNTs aerogels have a promising development prospect and potential in the fields of construction, transportation, electronics, and electrical appliances.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142254330","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}
引用次数: 0
Assessment of Solubility Behavior of a Copolymer in Supercritical CO2 and Organic Solvents: Neural Network Prediction and Statistical Analysis 共聚物在超临界二氧化碳和有机溶剂中的溶解度行为评估:神经网络预测与统计分析
IF 4.1 3区 化学
ACS Omega Pub Date : 2024-09-19 DOI: 10.1021/acsomega.4c06212
Divya Baskaran, Uma Sankar Behera, Hun-Soo Byun
{"title":"Assessment of Solubility Behavior of a Copolymer in Supercritical CO2 and Organic Solvents: Neural Network Prediction and Statistical Analysis","authors":"Divya Baskaran, Uma Sankar Behera, Hun-Soo Byun","doi":"10.1021/acsomega.4c06212","DOIUrl":"https://doi.org/10.1021/acsomega.4c06212","url":null,"abstract":"In the industrial sector, understanding the behavior of block copolymers in supercritical solvents is crucial. While qualitative agreement with polymer solubility curves has been evaluated using complex theoretical models in many cases, quantitative predictions remain challenging. This study aimed to create a rapid and accurate artificial neural network (ANN) model to predict the lower critical solubility and upper critical solubility space of an atypical block copolymer, poly(styrene-<i>co</i>-octafluoropentyl methacrylate) (PSOM), in different supercritical solvent systems over a wide range of temperatures (51.75–182.05 °C) and high pressure (3.28–200.86 MPa). The experimental data set used in this study included one copolymer, five supercritical solvents, one cosolvent, and one initiator. It consisted of seven unique copolymer–solvent combinations (252 cloud point pressures) used to predict the model quantitatively and qualitatively. To predict the PSOM–solvent interactions, the study considered two different input systems: a six-variable system, a five-variable system, and one target output. Initially, we used a three-layer feed-forward neural network to select the best learning algorithm (Levenberg–Marquardt) from 14 different algorithms, considering one sample PSOM–solvent system. Then, the network topology was optimized by varying hidden neuron numbers from 2 to 80 for all seven PSOM–solvent combination systems. The predicted cloud point pressures were in excellent agreement with the experimental cloud point pressures, confirming the model’s accuracy. It is clear from the results of a minimum mean square error (≤1.90 × 10<sup>–27</sup>) and maximum linear regression <i>R</i><sup>2</sup> (≥0.99) during training, validation, and testing of all the data sets. Further, the ANN model accuracy was tested by statistical analysis, confirming the model’s ability to accurately capture the miscibility regions of polymers, enabling efficient processing of various polymer materials. This data-driven approach facilitates the prediction of coexistence curves for other polymers and complex macromolecular systems.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142254336","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}
引用次数: 0
Diabetes and Cognitive Decline: An Innovative Approach to Analyzing the Biophysical and Vibrational Properties of the Hippocampus 糖尿病与认知功能衰退分析海马体生物物理和振动特性的创新方法
IF 4.1 3区 化学
ACS Omega Pub Date : 2024-09-19 DOI: 10.1021/acsomega.4c05869
Maria Do Socorro Do Nascimento Amorim, Erick Rafael Dias Rates, de Araujo Costa Melo Isabela Vitoria, Joel Félix Silva Diniz Filho, Clenilton Costa dos Santos, Ralph Santos-Oliveira, Renato Simões Gaspar, Jonas Rodrigues Sanches, Bruno Araújo Serra Pinto, Antonio Marcus de Andrade Paes, Luciana Magalhães Rebelo Alencar
{"title":"Diabetes and Cognitive Decline: An Innovative Approach to Analyzing the Biophysical and Vibrational Properties of the Hippocampus","authors":"Maria Do Socorro Do Nascimento Amorim, Erick Rafael Dias Rates, de Araujo Costa Melo Isabela Vitoria, Joel Félix Silva Diniz Filho, Clenilton Costa dos Santos, Ralph Santos-Oliveira, Renato Simões Gaspar, Jonas Rodrigues Sanches, Bruno Araújo Serra Pinto, Antonio Marcus de Andrade Paes, Luciana Magalhães Rebelo Alencar","doi":"10.1021/acsomega.4c05869","DOIUrl":"https://doi.org/10.1021/acsomega.4c05869","url":null,"abstract":"Diabetes Mellitus (DM) is a disease characterized by high blood glucose levels, known as hyperglycemia. Diabetes represents a risk factor for the development of neurodegenerative diseases, such as Alzheimer’s Disease (AD), one of the most prevalent neurodegenerative diseases worldwide, which leads to progressive mental, behavioral, and functional decline, affecting many brain structures, especially the hippocampus. Here, we aim to characterize the ultrastructural, nanomechanical, and vibrational changes in hyperglycemic hippocampal tissue using atomic force microscopy (AFM) and Raman spectroscopy. DM was induced in rats by streptozotocin injection (type 1) or dietary intervention (type 2). Cryosections of the hippocampus were prepared and analyzed on an MM8 AFM (Bruker) in Peak Force Quantitative Nanomechanics mode, performing 25 μm<sup>2</sup> scans in 9 regions of 3 samples from each group. Ultrastructural and nanomechanical data such as surface roughness, area, volume, Young’s modulus, and adhesion were evaluated. The hippocampal samples were also analyzed on a T64000 Spectrometer (Horiba), using a laser λ = 632.8 nm, and for each sample, four spectra were obtained in different regions. AFM analyses show changes on the ultrastructural scale since diabetic animals had hippocampal tissue with greater roughness and volume. Meanwhile, diabetic tissues had decreased adhesion and Young’s modulus compared to control tissues. These were corroboratedby Raman data that shows changes in the molecular composition of diabetic tissues. The individual spectra show that the most significant changes are in the amide, cholesterol, and lipid bands. Overall, the data presented here show that hyperglycemia induces biophysical alterations in the hippocampal tissue of diabetic rats, providing novel biophysical and vibrational cues on the relationship between hyperglycemia and dementia.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":null,"pages":null},"PeriodicalIF":4.1,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142254341","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}
引用次数: 0
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