ACS Omega最新文献_第7页

Novel Indole–Thiazole Derivative Containing a p-Nitro Substituent (CS03): Validation of an HPLC-UV Quantification Method 含有对硝基取代基的新型吲哚-噻唑衍生物（CS03）： HPLC-UV定量方法的验证

IF 3.7 3区化学

ACS Omega Pub Date : 2025-04-09 DOI: 10.1021/acsomega.5c0114810.1021/acsomega.5c01148

José Cleberson Santos Soares*, Iago Dillion Lima Cavalcanti*, Iranildo José da Cruz-Filho, Mariane Cajubá de Britto Lira Nogueira and Maria do Carmo Alves de Lima,

{"title":"Novel Indole–Thiazole Derivative Containing a p-Nitro Substituent (CS03): Validation of an HPLC-UV Quantification Method","authors":"José Cleberson Santos Soares*, Iago Dillion Lima Cavalcanti*, Iranildo José da Cruz-Filho, Mariane Cajubá de Britto Lira Nogueira and Maria do Carmo Alves de Lima, ","doi":"10.1021/acsomega.5c0114810.1021/acsomega.5c01148","DOIUrl":"https://doi.org/10.1021/acsomega.5c01148https://doi.org/10.1021/acsomega.5c01148","url":null,"abstract":"The validation of an analytical method enables the identification of the physicochemical characteristics of a molecule, aiding in the development of new drugs and allowing for its dosage in pharmaceutical forms. This is a crucial step in the creation of new pharmaceutical products. This article aims to validate a method for quantifying a novel indole–thiazole derivative with a p-nitro substituent (CS03) encapsulated in nanoparticles. The CS03 quantification method was evaluated using HPLC-UV techniques based on selectivity, linearity, accuracy, precision, detection and quantification limits, and robustness. Additionally, the stability of CS03 in various simulated pH environments and its encapsulation in polysaccharide-coated nanoparticles were assessed. The method proved effective in quantifying CS03, demonstrating selectivity, linearity, precision, and accuracy, with detection and quantification limits appropriate for measuring the molecule postencapsulation in nanoparticles. The validated method is suitable for determining CS03, facilitating studies focused on the clinical application of this molecule for new drug development.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15697–15705 15697–15705"},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c01148","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Study on Carbon Removal from Coal Gangue to Purify Kaolin by Flotation with Different Collectors 不同捕收剂浮选煤矸石除碳净化高岭土的研究

IF 3.7 3区化学

ACS Omega Pub Date : 2025-04-09 DOI: 10.1021/acsomega.5c0012310.1021/acsomega.5c00123

Xiaoling Ren*, Xinqian Shu, Yue Wu and Andong Yu,

{"title":"Study on Carbon Removal from Coal Gangue to Purify Kaolin by Flotation with Different Collectors","authors":"Xiaoling Ren*, Xinqian Shu, Yue Wu and Andong Yu, ","doi":"10.1021/acsomega.5c0012310.1021/acsomega.5c00123","DOIUrl":"https://doi.org/10.1021/acsomega.5c00123https://doi.org/10.1021/acsomega.5c00123","url":null,"abstract":"In order to explore the effects of carbon chain length of nonpolar saturated hydrocarbons and the type of polar groups on coal gangue flotation, five saturated hydrocarbons with different carbon chain lengths and seven hydrocarbons and hydrocarbon derivatives with different groups were selected for flotation. The results show that the flotation effect is better when the number of carbon atoms in the carbon chain exceeds 13. Oxygen-containing functional groups possess greater electronegativity and polarity compared to hydrocarbon groups, resulting in better flotation performance. Collectors containing oxygen-based groups achieves the highest recovery rate of combustible body and the ash content of kaolin, which are 71.67 and 88.34%, respectively. The carbon molecules in coal gangue contain a higher proportion of carbon oxygen structure, and more hydrogen bonds can be formed between them and the oxygen-containing functional groups in the collectors, which makes the stronger binding effect between them. The results of infrared and XPS testing of coal gangue show that the carbon–oxygen structures on the surface of coal gangue is more than 60%. The solid nuclear magnetic test results of coal gangue show that the proportion of carbon–oxygen structures in the whole material is close to 20%.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15453–15460 15453–15460"},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c00123","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854185","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Selective Adsorption of Human Testosterone from Plasma Using Zn2+-Loaded Hexanediamine–Chitosan Beads 负载Zn2+的己二胺-壳聚糖珠选择性吸附血浆中人睾酮

IF 3.7 3区化学

ACS Omega Pub Date : 2025-04-09 DOI: 10.1021/acsomega.4c1159510.1021/acsomega.4c11595

Huibin Yu, Hongqin Ke, Tu Chen, Jia Huang, Lei Zhou and Shenqi Wang*,

{"title":"Selective Adsorption of Human Testosterone from Plasma Using Zn2+-Loaded Hexanediamine–Chitosan Beads","authors":"Huibin Yu, Hongqin Ke, Tu Chen, Jia Huang, Lei Zhou and Shenqi Wang*, ","doi":"10.1021/acsomega.4c1159510.1021/acsomega.4c11595","DOIUrl":"https://doi.org/10.1021/acsomega.4c11595https://doi.org/10.1021/acsomega.4c11595","url":null,"abstract":"This study aimed to develop a novel adsorbent, Zn2+-loaded hexanediamine–chitosan (HDA-CS) beads, for the selective removal of human testosterone from plasma. The preparation involved synthesizing chitosan beads, modifying them with hexanediamine to enhance adsorption capacity and subsequently loading them with zinc ions. The effects of the HDA spacer, Zn2+ concentration, and adsorption time on the adsorption percentage for testosterone were systematically investigated through a series of adsorption experiments. Results indicated that the Zn2+-HDA-CS beads achieved a maximum adsorption capacity of approximately 35% within 90 min. The analysis of plasma concentrations of Zn2+, albumin, and sex hormone-binding globulin (SHBG) indicated that the adsorption process involved a complex interaction between testosterone-bound SHBG and albumin for Zn2+ binding sites on the beads. Additionally, the adsorbent demonstrated good storage stability and selectivity for testosterone, with minimal impact on total protein content in plasma. These findings highlight the potential of Zn2+-HDA-CS beads as an effective therapeutic option for managing testosterone levels in clinical settings, particularly in patients undergoing androgen deprivation therapy for prostate cancer.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15393–15399 15393–15399"},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c11595","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Redox-Sensitive Green Fluorescent Protein (roGFP) Sensing Strategy for Dynamic Analysis of Metal Oxide Nanoparticle-Induced Oxidative Stress 氧化还原敏感绿色荧光蛋白（roGFP）传感策略用于金属氧化物纳米颗粒诱导氧化应激的动态分析

IF 3.7 3区化学

ACS Omega Pub Date : 2025-04-09 DOI: 10.1021/acsomega.5c0077410.1021/acsomega.5c00774

Yizhu Wang, Rui Ju, Yan Fu, Fengqi Zhang, Ziyue Yin, Mengyuan Lv, Yanbo Zhu, Zhiqiang Song, Xiaonan Li* and Na Wang*,

{"title":"A Redox-Sensitive Green Fluorescent Protein (roGFP) Sensing Strategy for Dynamic Analysis of Metal Oxide Nanoparticle-Induced Oxidative Stress","authors":"Yizhu Wang, Rui Ju, Yan Fu, Fengqi Zhang, Ziyue Yin, Mengyuan Lv, Yanbo Zhu, Zhiqiang Song, Xiaonan Li* and Na Wang*, ","doi":"10.1021/acsomega.5c0077410.1021/acsomega.5c00774","DOIUrl":"https://doi.org/10.1021/acsomega.5c00774https://doi.org/10.1021/acsomega.5c00774","url":null,"abstract":"The induction of oxygen radicals and oxidative stress are major pathways through which nanomaterials cause adverse health effects. Dynamic monitoring of redox processes in living cells exposed to nanomaterials is currently limited due to the inadequacy of conventional methods. Herein, we construct a Grx1-roGFP2 (glutaredoxin 1 fused with redox-sensitive Green Fluorescent Protein 2) protein sensor expressed in Madin-Darby Canine Kidney (MDCK) cells that allows dynamic analysis of metal oxide (MOx) nanoparticle-induced oxidative stress. We selected eight representative MOx as test objects, ranking their toxicity potentials according to the overlap degree of their band gap energies with cellular redox potentials and their ability to release metal ions to catalyze the generation of oxygen radicals. The sensor demonstrates high sensitivity in detecting MOx-induced intracellular redox fluctuations, operating within a 6–200 mg/mL range and a 30-min response time, while maintaining sustained sensitivity over 24 h. The sensor utilizes an oxidation/reduction ratio curve to precisely characterize the unique pattern of oxidative stress induced by each MOx, encompassing the stress’s intensity (curve slope), amplitude (curve plateau), features (curve shape), and accumulation of oxygen radicals (curve area integral). These results highlight that the developed Grx1-roGFP2 sensor holds more advantages over traditional probes, showing extensive application prospects in higher standards of nanotoxicological evaluation.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15587–15597 15587–15597"},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c00774","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854188","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An Interpretable Predictive Model for Liquid Holdup of Hilly Terrain Oil-Gas Pipelines Based on Machine Learning and Shapley Additive Explanations 基于机器学习和Shapley加性解释的丘陵地形油气管道含液率可解释预测模型

IF 3.7 3区化学

ACS Omega Pub Date : 2025-04-09 DOI: 10.1021/acsomega.4c1087410.1021/acsomega.4c10874

Xinhui Chen, Si Huang*, Tianri Guan and Hao Fu,

{"title":"An Interpretable Predictive Model for Liquid Holdup of Hilly Terrain Oil-Gas Pipelines Based on Machine Learning and Shapley Additive Explanations","authors":"Xinhui Chen, Si Huang*, Tianri Guan and Hao Fu, ","doi":"10.1021/acsomega.4c1087410.1021/acsomega.4c10874","DOIUrl":"https://doi.org/10.1021/acsomega.4c10874https://doi.org/10.1021/acsomega.4c10874","url":null,"abstract":"During oil and gas field development, hilly terrain pipelines for mixed oil and gas transportation often face challenges from liquid loading, which significantly impacts flow assurance. However, the intricate nonlinear relationship between liquid loading and pipeline system operations complicates the solution of liquid holdup in practical pipelines by using traditional mechanistic models. Research combining machine learning (ML) for liquid loading prediction is limited, and most studies focus solely on validating the accuracy and efficiency of ML models without addressing their interpretability. To address this issue, an interpretable predictive model integrating ML and Shapley additive explanations (SHAP) is proposed. Operating conditions for an actual hilly terrain oil-gas pipeline were simulated using OLGA software to generate a comprehensive data set. Six ML models were compared using four evaluation metrics to assess their predictive performance for liquid holdup. eXtreme Gradient Boosting (XGBoost) demonstrated the best performance, with an R2 of 0.986, MAE of 0.012, MAPE of 0.030, and RMSE of 0.016 on the test set. The XGBoost model was then visualized using SHAP to provide interpretability. Specifically, global explanations were given to ascertain the contribution of individual features to the average liquid holdup in low-lying areas of the pipeline. Local explanations were also conducted for individual pipeline operation data samples, visualizing the influence of each feature on the average liquid holdup within any specific sample alongside their cumulative effects. The interactions among the features were analyzed to derive trends in the interaction effects of different pipelines and operating conditions on the average liquid holdup over different ranges.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15160–15171 15160–15171"},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10874","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854074","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Allosteric Inhibitors of Cell-Cycle-Regulated Methyltransferase for Novel Antibiotic Development 细胞周期调节甲基转移酶的变构抑制剂用于新型抗生素的开发

IF 3.7 3区化学

ACS Omega Pub Date : 2025-04-09 DOI: 10.1021/acsomega.5c0154010.1021/acsomega.5c01540

Ivan Hernandez, Kyongyun Claire Jin, Yicheng Yang, Olivia Konttinen, Alexandra Lantz, Yifan Zhao, Ian Squire, Thomas R. R. Pettus* and Norbert O. Reich*,

{"title":"Allosteric Inhibitors of Cell-Cycle-Regulated Methyltransferase for Novel Antibiotic Development","authors":"Ivan Hernandez, Kyongyun Claire Jin, Yicheng Yang, Olivia Konttinen, Alexandra Lantz, Yifan Zhao, Ian Squire, Thomas R. R. Pettus* and Norbert O. Reich*, ","doi":"10.1021/acsomega.5c0154010.1021/acsomega.5c01540","DOIUrl":"https://doi.org/10.1021/acsomega.5c01540https://doi.org/10.1021/acsomega.5c01540","url":null,"abstract":"Cell-cycle-regulated methyltransferase (CcrM) plays a crucial role in regulating important cellular processes that are essential for proper cell division and growth; disruptions of these processes can attenuate the bacteria’s viability. Notably, CcrM homologs are present across a set of diverse human pathogens, suggesting that selective inhibition of CcrM over human DNA methyltransferases (DNMT’s) could offer a new strategy for combating human bacterial pathogens, leading to the development of novel antibiotics. Herein, we report the screening of two open-access chemical libraries─the National Cancer Institute Developmental Therapeutic Program Diversity Set VII and Medicines for Malaria Venture Global Health Priority Box─and identified four structurally diverse inhibitors of CcrM. Among these, two inhibitors displayed both micromolar affinity and high selectivity for CcrM over human DNA methyltransferase 3A, highlighting their potential as leads for a new class of antibiotics.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15775–15780 15775–15780"},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c01540","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854317","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Rapid Regeneration of Spent FCC Catalysts through Selective Bioleaching by the Spent Medium Process 废介质选择性生物浸出法快速再生FCC催化剂

IF 3.7 3区化学

ACS Omega Pub Date : 2025-04-09 DOI: 10.1021/acsomega.5c0062910.1021/acsomega.5c00629

Shihao Zhang, and , Baoping Xin*,

{"title":"Rapid Regeneration of Spent FCC Catalysts through Selective Bioleaching by the Spent Medium Process","authors":"Shihao Zhang,  and , Baoping Xin*, ","doi":"10.1021/acsomega.5c0062910.1021/acsomega.5c00629","DOIUrl":"https://doi.org/10.1021/acsomega.5c00629https://doi.org/10.1021/acsomega.5c00629","url":null,"abstract":"Fluid catalytic cracking (FCC) catalysts play an important role in modern industrial production and are capable of converting heavy oils into light oils. However, in the process of long-term use, the FCC catalyst will reduce its activity due to internal wear and external factors, and it will become a spent catalyst after failing to meet the requirements of use. Approximately one million tons of spent FCC catalysts are generated annually, and improper disposal of this hazardous waste can pose significant harm. In this study, the spent catalyst is treated by the bioleaching method, which restored its activity to some extent, allowing for its reuse in industrial production. This study found that at 58 °C, the biological cleaning of spent catalyst with 5.6% pulp density can increase its activity by about 10%, whereas the corresponding treatment with a mixed acid only achieved a 2% increase. This demonstrates the feasibility of the bioleaching method and provides insights into further enhancing the activity of spent catalysts.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15563–15571 15563–15571"},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c00629","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Process Knowledge-Guided Optimization Control for Once-Through Boiler-Turbine Units Based on Multi-Agent Reinforcement Learning 基于多智能体强化学习的锅炉汽轮机组过程知识导向优化控制

IF 3.7 3区化学

ACS Omega Pub Date : 2025-04-09 DOI: 10.1021/acsomega.4c1001110.1021/acsomega.4c10011

Bangwu Dai, Yuqing Chang, Sheng Xu* and Fuli Wang,

{"title":"Process Knowledge-Guided Optimization Control for Once-Through Boiler-Turbine Units Based on Multi-Agent Reinforcement Learning","authors":"Bangwu Dai, Yuqing Chang, Sheng Xu* and Fuli Wang, ","doi":"10.1021/acsomega.4c1001110.1021/acsomega.4c10011","DOIUrl":"https://doi.org/10.1021/acsomega.4c10011https://doi.org/10.1021/acsomega.4c10011","url":null,"abstract":"For the coal-fired power unit, traditional centralized optimization control frameworks face challenges in achieving fast load response due to heavy computation and long online calculation times, especially for devices with limited computing power. This paper proposes a process knowledge-guided distributed optimization control framework for once-through boiler-turbine unit using multiagent deep reinforcement learning. In this framework, a centralized training distributed execution multiagent deep reinforcement learning algorithm is employed to obtain the optimal controllers of the once-through boiler-turbine unit, by dividing the coordinated control system into three subsystems and modeling the control process as a fully cooperative multiagent Markov decision process. Moreover, the process knowledge represented by a low-precision process model is used to guide and improve the training of multiagent deep reinforcement learning by distributed model predictive control algorithm generating the initial control actions and the designed action fusion strategy. Finally, the effectiveness of the process knowledge-guided optimization control framework is verified by the simulation platform, and the results show that the proposed algorithm has a faster speed and better control effect than the compared algorithms.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"14844–14857 14844–14857"},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10011","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thermodynamic States in Nonhomogeneous Systems: From Nanoscale to Macroscale 非均匀系统的热力学状态：从纳米尺度到宏观尺度

IF 3.7 3区化学

ACS Omega Pub Date : 2025-04-09 DOI: 10.1021/acsomega.4c1137910.1021/acsomega.4c11379

Sankhadeep Bose, Andrea Floris*, Mangaiyarkarasi Rajendiran and Bruno D’Aguanno,

{"title":"Thermodynamic States in Nonhomogeneous Systems: From Nanoscale to Macroscale","authors":"Sankhadeep Bose, Andrea Floris*, Mangaiyarkarasi Rajendiran and Bruno D’Aguanno, ","doi":"10.1021/acsomega.4c1137910.1021/acsomega.4c11379","DOIUrl":"https://doi.org/10.1021/acsomega.4c11379https://doi.org/10.1021/acsomega.4c11379","url":null,"abstract":"We analyze the mechanisms leading to thermodynamic stable states and isobaric phase transitions in finite nonhomogeneous nanosystems using classical molecular dynamics. We consider systems ranging from nano- to macroscopic scales and focus on spherical Lennard-Jones nanoparticles, in both one- and two-phase equilibria. In particular, we investigate how these systems’ macroscopic behaviors evolve as their size increases. Our findings unveil that nonhomogeneous stable states are governed by spatial variations in intensive variables, contrary to standard thermodynamics of homogeneous systems, where equilibrium is described by extensive variables. Crucially, we demonstrate that nonhomogeneous intensive variables persistently diverge from homogeneous systems’ predictions, even as the system size increases. Our calculations show that one-phase equilibrium is the direct consequence of the spatial variations of these intensive variables. In the two-phase equilibrium, such variations generate isobaric phase transitions across finite temperature intervals, through a continuous sequence that includes three-phase states. These temperature ranges do not vanish with increasing size, challenging the assumption that homogeneous systems are the asymptotic limit of finite nonhomogeneous systems. Our findings highlight the significance of boundary effects in understanding thermodynamic stability and equilibrium mechanisms, marking a departure from standard thermodynamic models that neglect these variations.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15321–15333 15321–15333"},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c11379","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854314","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Unusual Transport Properties of CNT-Nickelocene-Based Circuits: Role of Structural Symmetry 基于 CNT-Nickelocene 的电路的非同寻常的传输特性：结构对称性的作用

IF 3.7 3区化学

ACS Omega Pub Date : 2025-04-09 DOI: 10.1021/acsomega.4c1103710.1021/acsomega.4c11037

Jiulin Tang, Hao Wang, Xinghui Tang, Yongjie Zhang and Chun Zhang*,

{"title":"Unusual Transport Properties of CNT-Nickelocene-Based Circuits: Role of Structural Symmetry","authors":"Jiulin Tang, Hao Wang, Xinghui Tang, Yongjie Zhang and Chun Zhang*, ","doi":"10.1021/acsomega.4c1103710.1021/acsomega.4c11037","DOIUrl":"https://doi.org/10.1021/acsomega.4c11037https://doi.org/10.1021/acsomega.4c11037","url":null,"abstract":"At the nano- or molecular scale, electron transport is often governed by quantum effects, for which the symmetry of the system could become a key factor. In this work, by state-of-the-art first-principles modeling and simulation, we show that the structural symmetry plays a unique role in properties of electronic circuits made of CNT (5,5) electrodes and nickelocene (NiCp2) molecules, resulting in unusual transport phenomena beyond the classical circuit theories. For a single NiCp2 molecule sandwiched between two CNT (5,5) electrodes, we find that the symmetry change caused by the rotation of one CNT electrode greatly affects the conductance of the device, which may have important implications for understanding the performances of CNT-based quantum devices. We further show that when two NiCp2 molecular resistors are connected in series, the conductance of the resulting series-NiCp2 circuit can be significantly higher than the single-NiCp2 device at certain biases, in which the structural symmetry of the circuit plays a critical role. These results provide new opportunities for the future design of molecular devices with novel functions.","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 15","pages":"15250–15255 15250–15255"},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c11037","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143854267","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0