ACS Omega最新文献

{"title":"Efficient CO2/CH4 Separation Using Polysulfone/NH2-MIL-125(Ti) Mixed Matrix Membranes","authors":"Mustafa Alsaady,&nbsp;Sharjeel Waqas*,&nbsp;Muhammad Hamad Zeeshan,&nbsp;Mohammed A. Almarshoud,&nbsp;Khuram Maqsood,&nbsp;Ayman Abdulrahman and Yuying Yan,&nbsp;","doi":"10.1021/acsomega.4c0925110.1021/acsomega.4c09251","DOIUrl":"https://doi.org/10.1021/acsomega.4c09251https://doi.org/10.1021/acsomega.4c09251","url":null,"abstract":"<p >This study investigates the fabrication and optimization of mixed matrix membranes (MMMs) composed of NH₂-MIL-125(Ti), a metal–organic framework (MOF), dispersed within a polysulfone (PSf) polymer matrix, for efficient CO₂/CH₄ separation. The MMMs were prepared by using a solution casting method, and their morphology and gas separation performance were systematically characterized. The effect of MOF addition into the polymer matrix, gas permeability, and selectivity were evaluated using a gas permeation setup. Results indicate that incorporating NH₂-MIL-125(Ti) nanoparticles enhances the selectivity of the membranes for CO₂ over CH₄ compared to pure polymer membranes while maintaining acceptable permeability. The membrane morphology demonstrates the uniform distribution of the filler in the polymer matrix. The PSf/NH₂-MIL-125(Ti)-15% membrane showed exceptional CO₂ permeability and selectivity performance. Specifically, it achieved a CO₂ permeability of 19.17 Barrer. Additionally, it exhibited a CO₂/CH₄ selectivity of 31.95, indicating its ability to effectively differentiate between the CO₂ and CH₄ gases, which is critical for applications such as natural gas purification and carbon capture. Furthermore, the MMMs produced in this study showed outstanding resistance to CO₂ plasticization. The PSf/NH₂-MIL-125(Ti)-15% membrane demonstrated superior pressure resistance, withstanding up to 14 bar without significant performance degradation compared to the pristine PSf membrane, which succumbed to plasticization at 4 bar. The enhanced plasticization resistance is attributed to incorporation of NH₂-MIL-125(Ti) into the PSf matrix. The combination of high CO₂ permeability, excellent selectivity, and robust plasticization resistance positions the PSf/NH₂-MIL-125(Ti)-15% membrane as a highly effective solution for CO₂ separation applications. The results underscore the potential of these MMMs to achieve significantly better performance metrics than traditional PSf membranes, making them a promising option for industrial gas separation processes.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"11972–11979 11972–11979"},"PeriodicalIF":3.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c09251","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737584","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":"Catalytic Enantioselective Rauhut–Currier Reaction Mediated by Lithium Selenolates","authors":"Gabriela Całka-Kuc,&nbsp;Seweryn Żubrowski and Szymon Buda*,&nbsp;","doi":"10.1021/acsomega.4c0829010.1021/acsomega.4c08290","DOIUrl":"https://doi.org/10.1021/acsomega.4c08290https://doi.org/10.1021/acsomega.4c08290","url":null,"abstract":"<p >A catalytic enantioselective intramolecular Rauhut–Currier (IRC) reaction has been developed by using a combination of lithium selenolates and a catalytic amount (10 mol %) of an enantiopure BINOL ligand. The study focused particularly on evaluating the influence of BINOL ligands on the reaction’s outcome. The reaction conditions were optimized to achieve good yields and enantioselectivities. Screening of lithium organoselenolates identified phenyl lithium selenolate (PhSeLi) as the most efficient nucleophile. A variety of bis-α,β-unsaturated compounds were successfully cyclized under these conditions, demonstrating the broad applicability of the method. Detailed studies revealed the crucial role of water in the reaction and the importance of hydrogen bonding and Bro̷nsted acid catalysis in achieving asymmetric induction.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"11854–11860 11854–11860"},"PeriodicalIF":3.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c08290","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737690","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":"Numerical Simulation of Thermo-Hydro-Mechanical Coupling in the Drilling Process of Diamond-Impregnated Bits and Optimization of Waterway Design","authors":"Guoliang Tian,&nbsp;Baolin Liu,&nbsp;Zhenhua Shang,&nbsp;Ke Zhao,&nbsp;Zhengjiang Ding* and Xin Jiang,&nbsp;","doi":"10.1021/acsomega.4c1157710.1021/acsomega.4c11577","DOIUrl":"https://doi.org/10.1021/acsomega.4c11577https://doi.org/10.1021/acsomega.4c11577","url":null,"abstract":"<p >In deep and ultradeep well drilling operations, the coolant flow of the drill bit directly impacts bit life and drilling efficiency. To improve the service life of impregnated diamond drill bits and reduce abnormal wear, this study employs numerical simulations of the drilling process, incorporating thermal-fluid-mechanical coupling, to analyze the flow field, pressure, and temperature distribution on the bit lip and body. By optimizing the design of the drill bit’s waterway using different materials, the influence of the waterway offset angle on drilling efficiency and cooling performance is validated through field drilling tests. Simulation and field test results reveal that, during drilling, temperature and pressure are primarily concentrated along the spout wall in the drilling direction. Adjusting the waterway angle reduces lateral pressure on the waterway wall within the flow field and increases the overwater area, thereby enhancing the coolant’s powder-carrying capacity, improving cooling efficiency, and effectively preventing bit overheating. A 10° offset in the waterway, opposite to the drilling direction, results in the longest service life, while a 10° offset in the drilling direction leads to the shortest service life.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12467–12475 12467–12475"},"PeriodicalIF":3.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c11577","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737587","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":"AuI Complexes with Planar Tetracoordinate Carbon and Their Catalytic Activity for the Rearrangement of Allylic Acetates: A Computational Study","authors":"Miaorun Zhang,&nbsp;Junjing Gu and Yi Zhao*,&nbsp;","doi":"10.1021/acsomega.5c0008910.1021/acsomega.5c00089","DOIUrl":"https://doi.org/10.1021/acsomega.5c00089https://doi.org/10.1021/acsomega.5c00089","url":null,"abstract":"<p >Since the experimental synthesis of C₂B₂H₂ in 2017, the general class of C₂B₂R₂ with variable substituent group R has been speculated and is expected. Here we computationally investigate two rhombus molecules C₂B₂Me₂ (<b>a</b>) and C₂B₂<i>t</i>Bu₂ (<b>b</b>) which are confirmed to have carbene characteristics arising from charge shift based on the ab initio valence bond (VB) computations. These novel carbene molecules are structurally similar to N-heterocyclic carbenes (IMe and I<i>t</i>Bu). Using them as ligands, six complexes (C₂B₂R₂)₂Au^I, (C₂B₂R₂)AuCl and (C₂B₂R₂)Au^I (R = Me and <i>t</i>Bu) are designed and found to be thermodynamically stable on the basis of density functional theory (DFT) calculations. NBO analyses show that these six complexes contain planar tetracoordinate carbons (ptCs). The first vertical energies of these complexes are consistently red-shifted compared to their ligands C₂B₂R₂. We further explore the reaction mechanism of the rearrangement of allylic acetates catalyzed by (C₂B₂R₂)Au^I (R = Me and <i>t</i>Bu) and their analogues (NHC)Au^I (NHC = IMe and I<i>t</i>Bu) for comparison. It is found that the rearrangement of allylic acetates catalyzed by (C₂B₂R₂)Au^I is feasible both thermodynamically and kinetically, and the concerned energy barriers in the process are lower than those catalyzed by (NHC)Au^I. Thus, C₂B₂R₂ are promising novel molecules that can be used to rationally design a variety of compounds with ptCs for potential applications in catalysis.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12514–12521 12514–12521"},"PeriodicalIF":3.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c00089","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737340","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":"First-Principles Investigation of Hydroxyl Species Formation on β-MnO2(110) for Catalytic Oxidation Applications","authors":"Bunrat Tharat,&nbsp;Panupol Untarabut,&nbsp;Anchalee Junkaew* and Suwit Suthirakun*,&nbsp;","doi":"10.1021/acsomega.4c1025310.1021/acsomega.4c10253","DOIUrl":"https://doi.org/10.1021/acsomega.4c10253https://doi.org/10.1021/acsomega.4c10253","url":null,"abstract":"<p >Hydroxyl (OH) species play a critical role in several oxidative catalysis processes, including the oxidation of 5-hydroxymethylfurfural (HMF) to produce valuable compounds like 2,5-furandicarboxylic acid (FDCA). High OH coverage on metal oxide surfaces significantly enhanced catalytic activity. Herein, we investigated OH coverage on the β-MnO₂(110) surface generated through the decomposition of oxidant molecules (O₂, H₂O₂, and <i>tert</i>-butyl hydroperoxide, TBHP) using density functional theory (DFT) calculations and ab initio thermodynamic modeling. We studied the kinetics and thermodynamics aspects of OH formation pathways, focusing on direct O–O and C–O bond cleavages and reactions with H₂O, both in gas and solvent environments. Computations reveal that TBHP and H₂O₂ exhibit lower dissociation barriers and favorable thermodynamics than O₂, yielding higher OH coverage under relevant reaction conditions. Phase diagrams constructed from thermodynamic models reveal that TBHP maintains high OH coverage across a broader temperature range, suggesting its potential as an efficient oxidant for catalytic applications. These insights support the development of β-MnO₂ catalysts tailored for oxidation processes by guiding oxidant selection and reaction conditions.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12097–12108 12097–12108"},"PeriodicalIF":3.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10253","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737469","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":"Discovery and In Silico Characterization of Anatolian Water Buffalo Rumen-Derived Bacterial Thermostable Xylanases: A Sequence-Based Metagenomic Approach","authors":"Halil Kurt,&nbsp;Dilek Sever Kaya,&nbsp;İsmail Akçok,&nbsp;Ceyhun Sarı,&nbsp;Ebru Albayrak,&nbsp;Hasan Murat Velioğlu,&nbsp;Hasan Ersin Şamlı,&nbsp;Mehmet Levent Özdüven and Yusuf Sürmeli*,&nbsp;","doi":"10.1021/acsomega.5c0096510.1021/acsomega.5c00965","DOIUrl":"https://doi.org/10.1021/acsomega.5c00965https://doi.org/10.1021/acsomega.5c00965","url":null,"abstract":"&lt;p &gt;This study involved shotgun sequencing of rumen metagenomes from three Anatolian water buffalos, an exploration of the relationship between microbial flora and xylanases, and &lt;i&gt;in silico&lt;/i&gt; analyses of thermostable xylanases, focusing on their sequence, structure, and dynamic properties. For this purpose, the rumen metagenome of three Anatolian water buffalos was sequenced and bioinformatically analyzed to determine microbial diversity and full-length xylanases. Analyses of BLAST, biophysicochemical characteristics, phylogenetic tree, and multiple sequence alignment were performed with Blastp, ProtParam, MEGA11 software, and Clustal Omega, respectively. Three-dimensional homology models of three xylanases (AWBRMetXyn5, AWBRMetXyn10, and AWBRMetXyn19) were constructed by SWISS-MODEL and validated by ProSA, ProCheck, and Verify3D. Also, their 3D models were structurally analyzed by PyMOL, BANΔIT, thermostability predictor, What If, and Protein Interaction Calculator (PIC) software. Protein–ligand interactions were examined by docking and MD simulation. Shotgun sequence and Blastp analyses showed that &lt;i&gt;Clostridium&lt;/i&gt; (Clostridiales bacterial order), &lt;i&gt;Ruminococcus&lt;/i&gt; (Oscillospiraceae bacterial family), &lt;i&gt;Prevotella&lt;/i&gt; (Bacteroidales bacterial order), and &lt;i&gt;Butyrivibrio&lt;/i&gt; (Lachnospiraceae bacterial family) were found as dominant potential xylanase-producer genera in three rumen samples. Furthermore, the biophysicochemical analysis indicated that three xylanases exhibited an aliphatic index above 80, an instability index below 40, and melting temperatures (&lt;i&gt;T&lt;/i&gt;&lt;sub&gt;m&lt;/sub&gt;) surpassing 65 °C. Phylogenetic analysis placed three xylanases within the GH10 family, clustering them with thermophilic xylanases, while homology modeling identified the optimal template as a xylanase from a thermophilic bacterium. The structural analysis indicated that three xylanases possessed the number of salt bridges, hydrophobic interactions, and &lt;i&gt;T&lt;/i&gt;&lt;sub&gt;m&lt;/sub&gt; score higher than 50, 165, and 70 °C, respectively; however, the reference thermophilic XynAS9 had 43, 145, and 54.41 °C, respectively. BANΔIT analysis revealed that three xylanases exhibited lower &lt;i&gt;B&lt;/i&gt;′-factor values in the β3-α1 loop/short-helix at the N-terminal site compared to the reference thermophilic XynAS9. In contrast, six residues (G79, M123, D150, T199, A329, and G377) possessed higher &lt;i&gt;B&lt;/i&gt;′-factor values in AWBRMetXyn5 and their aligned positions in AWBRMetXyn10 and AWBRMetXyn19, relative to XynAS9 including Gln, Glu, Ile, Lys, Ser, and Val at these positions, respectively. MD simulation results showed that the β9-η5 loop including catalytic nucleophile glutamic acid in the RMSF plot of three xylanases had a higher fluctuation than the aligned region in XynAS9. The distance analysis from the MD simulation showed that the nucleophile residue in AWBRMetXyn5 and AWBRMetXyn10 remained closer to the ligand throughout the simulation compared with XynAS9 and AWBRMetXyn19. The m","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12679–12698 12679–12698"},"PeriodicalIF":3.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.5c00965","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737339","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":"Synthesis, Characterization, and Application of an Ecofriendly C/TiO2 Composite to Efficiently Remove Reactive Black 5 (RB-5) Textile Dye from Aqueous Solutions","authors":"Lucas Destefani Paquini,&nbsp;Lília Togneri Marconsini,&nbsp;Bruno Sanches de Lima,&nbsp;Luciene Paula Roberto Profeti,&nbsp;Josimar Ribeiro and Demetrius Profeti*,&nbsp;","doi":"10.1021/acsomega.4c1088410.1021/acsomega.4c10884","DOIUrl":"https://doi.org/10.1021/acsomega.4c10884https://doi.org/10.1021/acsomega.4c10884","url":null,"abstract":"<p >The textile industry is known for its high water consumption and production of toxic effluents, including azo dyes such as Reactive Black 5 (RB-5), which are resistant to removal. Adsorption offers a promising, cost-effective solution, particularly with value-added composites made from abundant materials. This study synthesized, characterized, and applied a C/TiO₂-based composite to remove RB-5 from water. XRD analysis only confirmed anatase as the primary support, while FTIR detected adsorbate molecules on the C/TiO₂ surface, marked by the appearance of a sulfone group band. Raman and XPS analyses indicated reduced Sp² carbon content and lower graphitization after adsorption, probably due to mechanical stress. Additionally, nitrogen physisorption analysis demonstrated that the material is mesoporous, with a surface area of 56.24 m² g^–1, and a pore diameter of 9.41 nm. The composite exhibited strong affinity for anionic species like RB-5, especially at pH values below the point of zero charge (7.47). Batch studies demonstrated Avrami kinetic adsorption at a rate of 0.3023 min^–1 (at 25 °C), while temperature effects followed the Arrhenius model, with an activation energy of +41.10 kJ mol^–1. Sips isotherm data indicated a maximum adsorption capacity of 17.48 mg g^–1 at 55 °C. Thermodynamic analysis confirmed an entropically controlled, endothermic, spontaneous process at high temperatures. These aspects confirm the potential of eco-friendly C/TiO₂ composite for effective RB-5 removal from aqueous solutions.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12241–12259 12241–12259"},"PeriodicalIF":3.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10884","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737342","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":"Comprehensive Study on the Effects of Peanut Leaf Characteristics and Tank-Mix Adjuvant on Droplet-Spreading Behavior","authors":"Yanhua Meng,&nbsp;Xinchao Liu,&nbsp;Qiufang Wu,&nbsp;Weihao Chen,&nbsp;Wei Chen,&nbsp;Yifan Zhang,&nbsp;Xintao Du and Yuxing Han*,&nbsp;","doi":"10.1021/acsomega.4c0955310.1021/acsomega.4c09553","DOIUrl":"https://doi.org/10.1021/acsomega.4c09553https://doi.org/10.1021/acsomega.4c09553","url":null,"abstract":"<p >In agricultural production, the application of pesticides via spraying is an effective approach to controlling pests and diseases. However, the pesticide utilization efficiency in peanut fields is generally low, owing to factors such as crop-specific characteristics and the nonoptimal use of adjuvants. To enhance the spreading performance of droplets on the surface of peanut leaves and increasing pesticide utilization efficiency, in this study, the effects of leaf surface characteristics and three different types of tank-mixed adjuvants on the droplet-spreading characteristics of peanut leaves were comprehensively analyzed. The results indicate that structural differences exist between the adaxial and abaxial surfaces of peanut leaves, leading to varying degrees of hydrophobicity. The adaxial surface is covered with a uniform, erect, waxy crystal structure, which increases the surface roughness and consequently enhances hydrophobicity. On the Adaxial of peanut leaves have higher CA and lower SA. While tank-mix adjuvants can improve the wetting and spreading performance of droplets on peanut leaves, the efficacy of the methylated plant oil adjuvant Beidatong (BDT) and the mineral oil adjuvant VELEZIA PRO (VP) is limited. In contrast, organosilicon adjuvant Nongjianfei (NJF) effectively improved the wettability of peanut leaf surfaces. Specifically, the addition of NJF can significantly reduce the surface tension of the spray solution, dissolve the waxy structure on the surface of peanut leaves, and greatly enhance the spreading performance of droplets on those leaves. On the adaxial leaf surface, the contact angle (CA) of the droplet rapidly reached 0°, and the droplet-spreading area (SA) increased by 150 times. On the abaxial leaf surface, the effect of NJF was relatively weaker, where the CA was 16.5° and the SA increased by 3.8 times. Therefore, in peanut field applications, incorporating the tank-mix adjuvant NJF can greatly enhance the spreading and retention of pesticides on peanut leaf surfaces, thereby improving pesticide utilization efficiency.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"11994–12001 11994–12001"},"PeriodicalIF":3.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c09553","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737551","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":"pNPs-CapsNet: Predicting Neuropeptides Using Protein Language Models and FastText Encoding-Based Weighted Multi-View Feature Integration with Deep Capsule Neural Network","authors":"Shahid Akbar,&nbsp;Ali Raza,&nbsp;Hamid Hussain Awan,&nbsp;Quan Zou*,&nbsp;Wajdi Alghamdi and Aamir Saeed,&nbsp;","doi":"10.1021/acsomega.4c1144910.1021/acsomega.4c11449","DOIUrl":"https://doi.org/10.1021/acsomega.4c11449https://doi.org/10.1021/acsomega.4c11449","url":null,"abstract":"<p >Neuropeptides (NPs) are critical signaling molecules that are essential in numerous physiological processes and possess significant therapeutic potential. Computational prediction of NPs has emerged as a promising alternative to traditional experimental methods, often labor-intensive, time-consuming, and expensive. Recent advancements in computational peptide models provide a cost-effective approach to identifying NPs, characterized by high selectivity toward target cells and minimal side effects. In this study, we propose a novel deep capsule neural network-based computational model, namely pNPs-CapsNet, to predict NPs and non-NPs accurately. Input samples are numerically encoded using pretrained protein language models, including ESM, ProtBERT-BFD, and ProtT5, to extract attention mechanism-based contextual and semantic features. A differential evolution-based weighted feature integration method is utilized to construct a multiview vector. Additionally, a two-tier feature selection strategy, comprising MRMD and SHAP analysis, is developed to identify and select optimal features. Finally, the novel capsule neural network (CapsNet) is trained using the selected optimal feature set. The proposed pNPs-CapsNet model achieved a remarkable predictive accuracy of 98.10% and an AUC of 0.98. To validate the generalization capability of the pNPs-CapsNet model, independent samples reported an accuracy of 95.21% and an AUC of 0.96. The pNPs-CapsNet model outperforms existing state-of-the-art models, demonstrating 4% and 2.5% improved predictive accuracy for training and independent data sets, respectively. The demonstrated efficacy and consistency of pNPs-CapsNet underline its potential as a valuable and robust tool for advancing drug discovery and academic research.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12403–12416 12403–12416"},"PeriodicalIF":3.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c11449","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737586","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":"Laser Processing of YSZ Ceramics without Cracking: The Impact of Solvent Selection on Performance","authors":"Muhammad Usman,&nbsp;Ken-ichi Katsumata and Tetsuya Yamada*,&nbsp;","doi":"10.1021/acsomega.4c1055610.1021/acsomega.4c10556","DOIUrl":"https://doi.org/10.1021/acsomega.4c10556https://doi.org/10.1021/acsomega.4c10556","url":null,"abstract":"<p >Efficient thermal management during the laser processing of ceramics is critical to prevent surface damage and maintain structural integrity, especially for materials like Yttria-stabilized zirconia (YSZ), widely used in energy, aerospace, and medical applications. However, the laser processing of YSZ ceramics poses significant challenges related to thermal stress, leading to surface damage and compromised structural performance. This study examines the effects of various cooling media, including water, acetate, and citrate acids, on the surface quality, residual stress, and ablation depth of YSZ ceramics during UV laser processing. Results indicate that acids are the most effective cooling agents, achieving minimal cracking and superior surface quality compared with other conditions. Acid-based cooling reduced the residual stress by up to 84%, enabling shallow and consistent ablation depths. These findings underscore the importance of optimized thermal management to enhance the YSZ processing quality. Potential applications extend to dental ceramics, fuel cells, and aerospace thermal barrier coatings, where enhanced surface integrity is crucial. Future studies should further explore chemical interactions between acid cooling mediums and YSZ to refine laser processing techniques for high-performance applications across industries.</p>","PeriodicalId":22,"journal":{"name":"ACS Omega","volume":"10 12","pages":"12192–12199 12192–12199"},"PeriodicalIF":3.7,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsomega.4c10556","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143737341","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}