ACS Omega最新文献

{"title":"Enzymatic Deglycosylation and Lipophilization of Soy Glycosides into Value-Added Compounds for Food and Cosmetic Applications","authors":"Matteo Corti,&nbsp;Francesca Annunziata,&nbsp;Agostina Colacicco,&nbsp;Lucia Tamborini,&nbsp;Francesco Molinari,&nbsp;Martina Letizia Contente* and Andrea Pinto,&nbsp;","doi":"10.1021/acsomega.4c1132510.1021/acsomega.4c11325","DOIUrl":"https://doi.org/10.1021/acsomega.4c11325https://doi.org/10.1021/acsomega.4c11325","url":null,"abstract":"<p >Soybean is one of the most important crops worldwide, being placed ninth on the chart of the most cultivated species. Its high level of production correlates with a huge amount of waste produced. These residues could be of great interest due to the presence of high-value-added molecules, including some glycosides (i.e., daidzin, genistin, glycitin) widely studied for their potent antioxidant properties. Due to their low bioavailability and limited solubility in lipidic media, lipophilization strategies have recently gained momentum to improve daidzin, genistin, and glycitin applications as multifunctional additives in the food, pharmaceutical, and cosmetic sectors. In this context, starting from soybean glycosides, we followed two parallel approaches, i.e., hydrolysis to obtain the corresponding aglycones possessing a better pharmacokinetic profile and esterification of the sugar primary alcohol with short-chain fatty acids. First, homemade extremophilic glycosidase (HOR) from <i>Halothermothrix orenii</i> has been employed for the preparation of aglycones (molar conversion 96–99%) in both water and biphasic media (water/2,2,5,5-tetramethyloxolane 1:1). Subsequently, lipophilization reactions with butanoic, hexanoic, and octanoic acids have been carried out using commercially available immobilized lipase B from <i>Candida antarctica</i> (CaLB) under flow conditions to produce modified glycosides with better physicochemical properties to be implemented in cosmetic preparations. Noteworthily, compared to the batch methodology, compound <b>1</b> (6-<i>O</i>-octanoildaidzin) was obtained with a drastic reduction in reaction time (30 min vs 18 h) and a consequent 9-fold increase in specific reaction rates (0.15 vs 0.017 μmol/(min·g)).</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12417–12424 12417–12424"},"PeriodicalIF":3.7,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c11325","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737497","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}

{"title":"Fast Screening of Tuberculosis Patients Based on Analysis of Plasma by Infrared Spectroscopy Coupled with Machine Learning Approaches","authors":"Mei Lin,&nbsp;Hsiao-Chi Lu,&nbsp;Hui-Wen Lin*,&nbsp;Sheng-Wei Pan*,&nbsp;Bing-Ming Cheng*,&nbsp;Ton-Rong Tseng,&nbsp;Jia-Yih Feng and Mei-Lin Ho*,&nbsp;","doi":"10.1021/acsomega.4c0799010.1021/acsomega.4c07990","DOIUrl":"https://doi.org/10.1021/acsomega.4c07990https://doi.org/10.1021/acsomega.4c07990","url":null,"abstract":"<p >Prompt diagnosis of tuberculosis (TB) enables timely treatment, limiting spread and improving public health for this disease. Currently, a rapid, sensitive, accurate, and cost-effective detection of TB still remains a challenge. For this purpose, we engaged a transmission skill and an attenuated total reflectance (ATR) technique coupled with Fourier-transform infrared spectrometry (FTIR) to study the IR spectra of the plasma samples from TB patients (<i>n</i> = 10) and healthy individuals (<i>n</i> = 10). To ensure high-quality spectral data, spectra were collected in both transmission and ATR modes, with each measurement consisting of 256 scans at a resolution of 8 cm^–1. For the transmission mode, measurements were repeated five times per sample, while ATR-FTIR measurements were repeated three times per sample. These parameters were carefully optimized through rigorous testing to achieve the highest possible signal-to-noise ratio for patient sample analysis. Using this method, we obtained a total of 100 spectra from 20 samples in the transmission mode and 60 spectra in the ATR-FTIR mode, ensuring sufficient data for robust spectral analysis. Further, we applied machine learning techniques to analyze and classify the IR spectra; by this means, we differentiated those spectra between TB patients and healthy ones. In this work, we modified the transmission-FTIR setup to improve the absorption sensitivity by focusing the IR light on the interface of the sample; while, we used a high-refractive-index crystal ZnSe as a medium to reflect the signals in ATR scheme. Routinely, we compared the spectra obtained from both methods; in their second derivative curves, we notified that there had distinct spectral differences in protein and lipid regions (3500–3000, 2900–2800, and 1700–1500 cm^–1) between TB and healthy groups. Using three machine learning classifiers─Logistic Regression (LR), Random Forest (RF), and XGBoost (Xg)─we found that the Xg achieved an accuracy of 0.749, precision of 0.703, recall of 0.901, F1 score of 0.790, and an AUC of the ROC curve of 0.82 for absorption spectra in the 3500–2700 cm^–1 region; additionally, the machine learning practice showed that ATR data possessed performance parameters of ∼ 80% in accuracy. We randomly assigned participants (rather than individual scans) to 80% training and 20% test sets to train and validate three machine learning models (LR, RF, and Xg). Based on the results, we concluded that the absorption spectroscopic method demonstrated its superior performance in TB diagnosis. Thus, we have showed that absorption-FTIR spectroscopy is a valuable tool for sorting the TB disease from patients. The spectral IR analysis of plasmas can complement clinical evidence and provides a rapid and accurate diagnosis of TB in clinic.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"11817–11827 11817–11827"},"PeriodicalIF":3.7,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c07990","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737543","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}

{"title":"Solvent-Induced Chirality Switching in the Enantioseparation of Hydroxycarboxylic Acids with a Quaternary Stereogenic Center","authors":"Koichi Kodama*,&nbsp;Yumi Kondo and Takuji Hirose,&nbsp;","doi":"10.1021/acsomega.4c1020510.1021/acsomega.4c10205","DOIUrl":"https://doi.org/10.1021/acsomega.4c10205https://doi.org/10.1021/acsomega.4c10205","url":null,"abstract":"<p >The enantiomer separation of three isomeric hydroxycarboxylic acids with a quaternary stereogenic center via diastereomeric salt formation with (1<i>R</i>,2<i>S</i>)-2-amino-1,2-diphenylethanol was demonstrated. Racemic acid <b>1,</b> with a quaternary chiral center at the β-position, was separated with nearly ideal efficiency. The stereochemistry of acids <b>2</b> and <b>3</b> incorporated in the less-soluble salts was reversed depending on the recrystallization solvents, and both enantiomers were accessible. The mechanism of this chirality switching was discussed based on the crystal structures of the less-soluble diastereomeric salts; the solvation of the salt with an alcohol molecule changed the hydrogen-bonding network and its stability.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12129–12134 12129–12134"},"PeriodicalIF":3.7,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10205","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737649","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}

{"title":"A Kinetic Study of the Inhibition Mechanism of 1,1,1,3,3,3-Hexafluoropropane (HFC-236fa) on Hydrogen Combustion","authors":"Wei He,&nbsp;Qichun Zhang,&nbsp;Cheng Wang,&nbsp;Tao Ye,&nbsp;Yan Li and Kang Shen*,&nbsp;","doi":"10.1021/acsomega.5c0078810.1021/acsomega.5c00788","DOIUrl":"https://doi.org/10.1021/acsomega.5c00788https://doi.org/10.1021/acsomega.5c00788","url":null,"abstract":"<p >HFC-236fa (1,1,1,3,3,3-hexafluoropropane) is regarded as a potential fire extinguishing alternative to halon, and the present study delves into its mechanism in hydrogen combustion suppression. Based on the master equation solved by the transition state theory, the reaction kinetics of HFC-236fa were analyzed, revealing that it tends to undergo heat-absorbing reactions when dissociating into smaller species. The study focuses on the key roles of hydrogen atoms (H) and hydroxyl radicals (OH) in the radical scavenging reaction. The results show that the differences in the rate constant of the unimolecular dissociation and intramolecular elimination reactions of HFC-236fa are significant at low temperatures, and the differences gradually decrease with increasing temperatures. The reaction generating CF₃CHCF₂ and HF was the fastest rate reaction channel, suggesting that it plays an important role in combustion inhibition. Overall, the combustion inhibition mechanism of HFC-236fa is mainly dominated by the H-abstraction reaction of the OH in the carbon center, while the trifluoromethyl-related reaction contributes little to the inhibition. This study provides an important theoretical basis for the design and evaluation of fire extinguishing agents.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12645–12652 12645–12652"},"PeriodicalIF":3.7,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c00788","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737643","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}

{"title":"Development of a Colorimetric Polydiacetylene Nanocomposite Fiber Sensor for Selective Detection of Organophosphate Pesticides","authors":"A K M Mashud Alam,&nbsp; and ,&nbsp;Chunhui Xiang*,&nbsp;","doi":"10.1021/acsomega.4c1136510.1021/acsomega.4c11365","DOIUrl":"https://doi.org/10.1021/acsomega.4c11365https://doi.org/10.1021/acsomega.4c11365","url":null,"abstract":"<p >Exposure to organophosphate (OP) pesticides is highly hazardous to human health and well-being. It has been linked to over 250,000 annual deaths connected to various chronic diseases, including cancer, Parkinson’s, Alzheimer’s, depression, etc. In the absence of any solid-state sensing system suitable for integration into a clothing system, an equipment-free on-site detection system for OP insecticides is essential for mitigating the severe health risks from OP exposure. This work demonstrates the synthesis, fabrication, and naked-eye and quantitative detection of OP insecticides with a polydiacetylene (PDA) ester containing the nanocomposite fiber sensor. Ester of PDA (PDA–HBA) was synthesized via facile green chemical synthesis and incorporated into a cellulosic nanocomposite fibrous assembly via the electrospinning technique. The solid-state soft sensor exhibited a blue-to-pink/red color transition within seconds of exposure to OP pesticide diisopropylfluorophosphate (DFP), and the color change was visible to the naked eye. Nanocomposite fibers containing 10% PCDA–HBA were found to be the optimum composition for DFP detection. The limit of DFP detection was 63 ppm. Scanning electron microscopy, energy-dispersive X-ray spectroscopy, wide-angle X-ray diffraction (XRD), small-angle XRD, nuclear magnetic resonance, and Fourier-transform infrared spectroscopy were employed for characterization. This research is a landmark study in the development of a highly sensitive and selective OP sensing system.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12346–12356 12346–12356"},"PeriodicalIF":3.7,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c11365","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737357","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}

{"title":"MulAFNet: Integrating Multiple Molecular Representations for Enhanced Property Prediction","authors":"Lei Ci,&nbsp;Beilei Li,&nbsp;Jiahao Xu,&nbsp;Sihua Peng,&nbsp;Linhua Jiang and Wei Long*,&nbsp;","doi":"10.1021/acsomega.4c0988410.1021/acsomega.4c09884","DOIUrl":"https://doi.org/10.1021/acsomega.4c09884https://doi.org/10.1021/acsomega.4c09884","url":null,"abstract":"<p >In computer-aided drug design, molecular representation plays a crucial role. Most existing multimodal approaches primarily perform simple concatenation of various feature representations, without adequately emphasizing effective integration among these features. To address this issue, this study proposes a network framework that integrates multimodal representations using a multihead attention flow (MulAFNet). MulAFNet utilizes SMILES string representation and two levels of molecular graph representations: atom-level and functional group-level graph structure. Pretraining tasks are established for each of these three representations, which are then fused in downstream tasks to predict molecular properties. The experiments were conducted on six classification data sets and three regression data sets, demonstrating that the use of multiple molecular representations as input has a significant impact on the results. In particular, the excellent performance of our fusion method in molecular property prediction outperforms other state-of-the-art methods, proving its superiority. Additionally, comparative experiments on fusion methods and ablation studies, further validate the effectiveness of MulAFNet. The results demonstrate that multiple molecular feature representations provide a more comprehensive molecular understanding, and appropriate pretraining tasks enhance molecular property prediction.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12043–12053 12043–12053"},"PeriodicalIF":3.7,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c09884","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737347","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}

{"title":"Chemical Valorization of Textile Waste: Advancing Sustainable Recycling for a Circular Economy","authors":"Joyjit Ghosh*,&nbsp;Md. Reazuddin Repon*,&nbsp;Nishat Sarmin Rupanty,&nbsp;Tanvir Rahman Asif,&nbsp;Mohammed Islam Tamjid and Vladimir Reukov,&nbsp;","doi":"10.1021/acsomega.4c1061610.1021/acsomega.4c10616","DOIUrl":"https://doi.org/10.1021/acsomega.4c10616https://doi.org/10.1021/acsomega.4c10616","url":null,"abstract":"<p >As textile production continues to grow worldwide, managing the mounting waste generated by this industry is becoming an urgent environmental concern. Globally, over 92 million tons of textile waste are produced annually, much of which is incinerated or disposed of in landfills, contributing to greenhouse gas emissions, soil and water contamination, and ecosystem harm. This review explores how chemical and biotechnological methods, such as acid hydrolysis (achieving up to 70% glucose recovery) and enzymatic recycling (reducing energy consumption by approximately 20% compared to conventional methods), can transform textile waste into valuable resources, fostering a shift toward a circular economy that minimizes reliance on virgin materials. However, the diverse nature of textile waste─particularly in mixed fibers and materials treated with various finishes and additives─adds complexity to recycling processes, often necessitating specific pretreatment steps to ensure both efficiency and economic viability. Scalable solutions such as advanced solvent recovery systems, optimized pretreatment techniques, and fluidized-bed pyrolysis (which can increase bio-oil yields by up to 25% compared to fixed-bed reactors) play crucial roles in making textile recycling more sustainable and adaptable at an industrial scale. By addressing these technical and financial challenges, the industry can improve the efficiency and sustainability of textile recycling practices, reducing waste and contributing to environmental resilience. This review also suggests several future directions to enhance scalability and compatibility with environmental goals, highlighting the potential for these technologies to create valuable secondary materials and support greener practices in textile waste management. Through continued innovation and a commitment to sustainable practices, the textile industry can better balance resource recovery with economic feasibility, unlocking substantial opportunities to mitigate environmental impact and support a more resource-efficient, sustainable future.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"11697–11722 11697–11722"},"PeriodicalIF":3.7,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10616","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737487","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}

{"title":"Production and Characterization of Biodegradable Wound Dressings Containing Silver-Loaded Zeolite Complexes","authors":"Aline Carvalho Lopes,&nbsp;Ana Beatriz Klosowski and Juliana Bonametti Olivato*,&nbsp;","doi":"10.1021/acsomega.4c1048110.1021/acsomega.4c10481","DOIUrl":"https://doi.org/10.1021/acsomega.4c10481https://doi.org/10.1021/acsomega.4c10481","url":null,"abstract":"<p >Silver-loaded zeolite complexes (ZeAg) were incorporated into biodegradable wound dressings based on starch and brewers’ spent grain. Four formulations (0, 0.5, 1, and 2% (w/v) of ZeAg) of wound dressings containing ZeAg were produced by thermopressing, and their morphology and structural and mechanical properties were evaluated. The dressings showed a rough and porous surface structure, and no significant differences were observed in the thickness, density, solubility, or water vapor permeability of the samples. The dressing with the lowest concentration of ZeAg (0.5%) demonstrated enhanced water absorption, while the sample with the highest concentration (2.0%) showed improved mechanical properties, including greater tensile strength, elongation at break, and elastic modulus. According to these findings, incorporating ZeAg complexes into starch-based wound dressings can improve their functional properties, which makes them promising candidates for advanced wound care applications.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12185–12191 12185–12191"},"PeriodicalIF":3.7,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10481","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737358","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}

{"title":"Crystal Structure of Nd10.67Pt4O24, a New Neodymium Platinate","authors":"Øystein Slagtern Fjellvåg,&nbsp;Helmer Fjellvåg*,&nbsp;Julie Hessevik,&nbsp;Anja Olafsen Sjåstad and Gwladys Steciuk,&nbsp;","doi":"10.1021/acsomega.5c0003110.1021/acsomega.5c00031","DOIUrl":"https://doi.org/10.1021/acsomega.5c00031https://doi.org/10.1021/acsomega.5c00031","url":null,"abstract":"<p >A new platinate was recently discovered when Nd₂O₃ was explored as a platinum capture material in the Ostwald process, formed by a direct reaction between gaseous PtO₂ and Nd₂O₃. The crystal structure of this new platinate and its composition, Nd_10.67Pt₄O₂₄, are here reported for the first time. The compound is synthesized either by a direct reaction between PtO₂(<i>g</i>) and Nd₂O₃ or by the citric acid chemical route. Based on 3-dimensional electron diffraction data and Rietveld refinement of high-resolution synchrotron and neutron powder diffraction data, we describe its crystal structure in space group I4₁/<i>a</i>. The compound is structurally related to the Ln_{11–<i>x</i>}Sr_<i>x</i>Ir₄O₂₄ (Ln = La, Pr, Nd, and Sm) phases with a double perovskite (A₂BB’O₆)-like crystal structure with A-site cation deficiency. Owing to the fixed oxidation state of Pt(IV), two of the four Nd sites are partly occupied to provide charge neutrality, with Nd4 taking a split position. On heating, Nd_10.67Pt₄O₂₄ decomposes into Nd₂O₃ and Pt. A plateau in the thermogravimetric curves measured in 33 vol % O₂ in N₂ indicates the presence of an intermediate Pt(II) phase at around 960 °C, probably isostructural with La₄PtO₇.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12487–12494 12487–12494"},"PeriodicalIF":3.7,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c00031","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737538","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}

{"title":"AA Stacking Phase of Diamane-like Carbon Nitrides: A First Principle Study and Its Thermal Conductivity","authors":"Teerachote Pakornchote,&nbsp;Sakarn Khamkaeo,&nbsp;Annop Ektarawong and Thiti Bovornratanaraks*,&nbsp;","doi":"10.1021/acsomega.4c1118110.1021/acsomega.4c11181","DOIUrl":"https://doi.org/10.1021/acsomega.4c11181https://doi.org/10.1021/acsomega.4c11181","url":null,"abstract":"<p >Diamond-derived two-dimensional (2D) materials or diamanes show promising properties such as high elastic constants and giant thermal conductivity. We here present a new phase of diamane variants, AA-NCCN, which is a diamane-like structure of two carbon nitride layers in AA-stacking. Its thermal conductivity is higher than that of AB-NCCN, which is an AB-stacking configuration of NCCN, and hydrogenated diamane, computed by the relaxation time approximation (RTA) method. Because the RTA underestimates the thermal conductivity of some 2D materials, we propose that AA-NCCN could be a candidate whose thermal conductivity rivals that of diamond and a coexisting phase with AB-NCCN.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12288–12293 12288–12293"},"PeriodicalIF":3.7,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c11181","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737363","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}