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Reactive force-field simulation and experimental validation of cyclic defects in silicon anodes for lithium-ion batteries 锂离子电池硅阳极循环缺陷的反应力场模拟和实验验证
IF 8.9 2区 综合性期刊
Cell Reports Physical Science Pub Date : 2024-08-13 DOI: 10.1016/j.xcrp.2024.102148
{"title":"Reactive force-field simulation and experimental validation of cyclic defects in silicon anodes for lithium-ion batteries","authors":"","doi":"10.1016/j.xcrp.2024.102148","DOIUrl":"https://doi.org/10.1016/j.xcrp.2024.102148","url":null,"abstract":"<p>Silicon anodes for lithium-ion batteries offer high theoretical capacity but face practical challenges of capacity fading due to significant volumetric changes during charge-discharge cycles. To reveal the underlying mechanisms, we employ reactive force fields (ReaxFFs) in molecular dynamics simulations to conduct atomic analyses of lithiation and delithiation cycles of silicon particles with three diameters. Our simulations demonstrate a volumetric expansion exceeding 280%, primarily along the ⟨110⟩ direction, with an inward movement of the interface between lithiated and unlithiated regions. We introduce a metric, “geometric defect,” derived from the centroid deviation of neighboring atoms, to evaluate the structural integrity of the silicon anode. Geometric defect state of charge curves show a 5% capacity fade due to silicon loss after the initial cycle. Experimental validation confirms a capacity loss exceeding 40% after the first cycle, attributed to internal defects within silicon particles, aligning well with our simulation results.</p>","PeriodicalId":9703,"journal":{"name":"Cell Reports Physical Science","volume":"63 1","pages":""},"PeriodicalIF":8.9,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142225847","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The convergence of bioelectronics and engineered living materials 生物电子学与工程生物材料的融合
IF 8.9 2区 综合性期刊
Cell Reports Physical Science Pub Date : 2024-08-13 DOI: 10.1016/j.xcrp.2024.102149
{"title":"The convergence of bioelectronics and engineered living materials","authors":"","doi":"10.1016/j.xcrp.2024.102149","DOIUrl":"https://doi.org/10.1016/j.xcrp.2024.102149","url":null,"abstract":"<p>Emulating nature’s living properties in functional materials is a crucial step toward creating adaptive and self-regulating systems capable of integration with biological tissues. In this perspective, we first investigate the various strategies employed in the field of bioelectronics and engineered living materials to replicate nature's living functionalities. Then, we explore the convergence of bioelectronics and engineered living materials, highlighting an approach called living bioelectronics. We posit that merging these two fields can enable the creation of robust, adaptable devices that replicate the dynamic functionalities of living systems. Living bioelectronics integrate the strength of both disciplines while complementing their weaknesses, heralding opportunities for biosensing, personalized therapies, and applications beyond healthcare.</p>","PeriodicalId":9703,"journal":{"name":"Cell Reports Physical Science","volume":"61 1","pages":""},"PeriodicalIF":8.9,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142225845","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Recognition of RNA secondary structures with a programmable peptide nucleic acid-based platform 利用基于多肽核酸的可编程平台识别 RNA 二级结构
IF 8.9 2区 综合性期刊
Cell Reports Physical Science Pub Date : 2024-08-12 DOI: 10.1016/j.xcrp.2024.102150
{"title":"Recognition of RNA secondary structures with a programmable peptide nucleic acid-based platform","authors":"","doi":"10.1016/j.xcrp.2024.102150","DOIUrl":"https://doi.org/10.1016/j.xcrp.2024.102150","url":null,"abstract":"<p>RNA secondary structures comprise double-stranded (ds) and single-stranded (ss) regions. Antisense peptide nucleic acids (asPNAs) enable the targeting of ssRNAs and weakly formed dsRNAs. Nucleobase-modified dsRNA-binding PNAs (dbPNAs) allow for dsRNA targeting. A programmable RNA-structure-specific targeting strategy is needed for the simultaneous recognition of dsRNAs and ssRNAs. Here, we report on combining dbPNAs and asPNAs (designated as daPNAs) for the targeting of dsRNA-ssRNA junctions. Our data suggest that combining traditional asPNA (with a 4-letter code: T, C, A, and G) and dbPNA (with a 4-letter code: T or s<sup>2</sup>U, L, Q, and E) scaffolds facilitates RNA-structure-specific tight binding (nM to μM). We further apply our daPNAs in substrate-specific inhibition of Dicer acting on precursor miRNA (pre-miR)-198 in a cell-free assay and regulating ribosomal frameshifting induced by model hairpins in both cell-free and cell culture assays. daPNAs would be a useful platform for developing chemical probes and therapeutic ligands targeting RNA.</p>","PeriodicalId":9703,"journal":{"name":"Cell Reports Physical Science","volume":"35 1","pages":""},"PeriodicalIF":8.9,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141945243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A nature-based solution for regulating the inflammatory phase of diabetic wound healing using a cold atmospheric plasma 利用冷大气等离子体调节糖尿病伤口愈合炎症阶段的自然解决方案
IF 8.9 2区 综合性期刊
Cell Reports Physical Science Pub Date : 2024-08-09 DOI: 10.1016/j.xcrp.2024.102147
{"title":"A nature-based solution for regulating the inflammatory phase of diabetic wound healing using a cold atmospheric plasma","authors":"","doi":"10.1016/j.xcrp.2024.102147","DOIUrl":"https://doi.org/10.1016/j.xcrp.2024.102147","url":null,"abstract":"<p>Diabetes is an inflammatory disease that usually causes chronic wounds for which no satisfactory therapies currently exist. Here we report a physical approach using a cold atmospheric plasma (CAP) to target diabetic wounds locally for regulating the inflammatory phase of the wounds. In this paper, a comprehensive analysis of inflammatory factors combined with physical investigations of the helium plasma jet characteristics is conducted. The physical and biological safety and clinical application prospects of the CAP jet for the human body are also analyzed. The results demonstrate for the first time that CAP therapy can stimulate the body’s own inflammatory regulation function to achieve a normal state, rather than excessively interfere in a single target. This involves the inhibition of pro-inflammatory factors in the onset subphase and the promotion of anti-inflammatory factors in the subsequent resolution subphase. This research contributes to the development of highly effective and safe topical therapies to promote chronic wound healing.</p>","PeriodicalId":9703,"journal":{"name":"Cell Reports Physical Science","volume":"47 1","pages":""},"PeriodicalIF":8.9,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141945165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Beyond slurry cast: Patterning of a monolithic active material sheet to form free-standing, solvent-free, and low-tortuosity battery electrodes 超越浆料浇铸：对整体活性材料薄片进行图案化，以形成独立、无溶剂和低涡流的电池电极
IF 8.9 2区 综合性期刊
Cell Reports Physical Science Pub Date : 2024-08-08 DOI: 10.1016/j.xcrp.2024.102143
{"title":"Beyond slurry cast: Patterning of a monolithic active material sheet to form free-standing, solvent-free, and low-tortuosity battery electrodes","authors":"","doi":"10.1016/j.xcrp.2024.102143","DOIUrl":"https://doi.org/10.1016/j.xcrp.2024.102143","url":null,"abstract":"<p>Commercial lithium-ion battery electrodes today are manufactured by slurry casting active material powder onto a metal current collector foil. This manufacturing process has become embedded over recent decades but limits commercial cell performance. This paper presents patterning of a monolithic active material sheet as an alternative to slurry casting. The concept is proven experimentally by laser drilling a pyrolytic graphite sheet to increase the gravimetric active material capacity from 10 mA h g<sup>−1</sup> to 450 mA h g<sup>−1</sup>, when used as a negative lithium-intercalation electrode. Cell-level calculations show that, without changing the chemistry, a pyrolytic graphite sheet electrode with a hexagonal array of 5 μm diameter, 20 μm pitch channels could increase the gravimetric energy density of a LGM50 cell by 22% to 322 W h kg<sup>−1</sup>. By moving beyond slurry casting, patterned monolithic electrodes could enable batteries with lower cost, reduced energy intensity, and enhanced performance.</p>","PeriodicalId":9703,"journal":{"name":"Cell Reports Physical Science","volume":"65 1","pages":""},"PeriodicalIF":8.9,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141945244","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Rational design and fabrication of hierarchical ceramics using bioinspired microstructures for tailorable strength and toughness 利用生物启发微结构合理设计和制造分层陶瓷，实现可定制的强度和韧性
IF 8.9 2区 综合性期刊
Cell Reports Physical Science Pub Date : 2024-08-06 DOI: 10.1016/j.xcrp.2024.102140
{"title":"Rational design and fabrication of hierarchical ceramics using bioinspired microstructures for tailorable strength and toughness","authors":"","doi":"10.1016/j.xcrp.2024.102140","DOIUrl":"https://doi.org/10.1016/j.xcrp.2024.102140","url":null,"abstract":"<p>Dense bioceramics feature hierarchical microstructures with weak interfaces that endow them with strength, toughness, and structural functionalities. Conversely, most technical ceramics possess limited structural complexity and strong grain boundaries that restrict their toughness and functions. Here, we report a rational design strategy to fabricate ceramics with various bioinspired microstructural motifs, leading to strength, toughness, and locally varying properties. We employ magnetically assisted slip casting (MASC) for local orientations of alumina microplatelets and ultrafast high-temperature sintering (UHS) as a densifying method. We sequentially vary the slurry composition and sintering processes to attain high texture, relative density, and weak grain interfaces. We realize dense ceramics with horizontal, periodic, and graded motifs that exhibit direction- and site-specific properties, with flexural strengths of ∼290, 155, and 215 MPa, and fracture toughness of ∼7, 5, and 10 MPa·m<sup>0.5</sup>, respectively. The strategy could be used to fabricate ceramic composites for tailorable local and bulk properties.</p>","PeriodicalId":9703,"journal":{"name":"Cell Reports Physical Science","volume":"25 1","pages":""},"PeriodicalIF":8.9,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141945164","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Chemical recycling of post-consumer polyester wastes using a tertiary amine organocatalyst 使用叔胺有机催化剂对消费后聚酯废料进行化学回收利用
IF 8.9 2区 综合性期刊
Cell Reports Physical Science Pub Date : 2024-08-06 DOI: 10.1016/j.xcrp.2024.102145
{"title":"Chemical recycling of post-consumer polyester wastes using a tertiary amine organocatalyst","authors":"","doi":"10.1016/j.xcrp.2024.102145","DOIUrl":"https://doi.org/10.1016/j.xcrp.2024.102145","url":null,"abstract":"<p>Recycling diverse waste plastics poses challenges due to complex sorting and processing, resulting in high costs and inefficiency. To tackle this, we present a metal-free catalytic sorting method for targeted deconstruction of polyester from post-consumer plastic waste, encompassing textiles, plastic mixtures, and multilayer packaging materials. This method employs N-methylpiperidine, a tertiary amine catalyst in methanol, to depolymerize polyethylene terephthalate (PET). Operating under these conditions (160°C, 1 h), we achieve 100% yields of dimethyl terephthalate and ethylene glycol. This technique also effectively breaks down other polyesters, including polylactic acid, polycarbonate, and polybutylene terephthalate, yielding high-yield monomers at relatively low temperatures. Through comprehensive nuclear magnetic resonance (NMR) analysis, we propose that N-methylpiperidine’s role is in enhancing methanol nucleophilicity and activating PET’s ester bond. Our insights advance the chemical recycling of post-consumer plastic waste, offering a potentially simple and efficient path to closing the polyester production loop.</p>","PeriodicalId":9703,"journal":{"name":"Cell Reports Physical Science","volume":"4 1","pages":""},"PeriodicalIF":8.9,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141969258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Recent total syntheses of fusicoccanes 最近的 "fusicoccanes "总合成
IF 8.9 2区 综合性期刊
Cell Reports Physical Science Pub Date : 2024-08-06 DOI: 10.1016/j.xcrp.2024.102141
{"title":"Recent total syntheses of fusicoccanes","authors":"","doi":"10.1016/j.xcrp.2024.102141","DOIUrl":"https://doi.org/10.1016/j.xcrp.2024.102141","url":null,"abstract":"<p>Fusicoccane diterpenoids, originating from fungi, plants, and bacteria, constitute a diverse natural product family featuring a 5-8-5 tricyclic framework. They were restricted to plant physiology in the past. However, fusicoccanes are presently at the forefront of biomedicine and are indispensable for probing 14-3-3 protein-protein interactions (PPIs). The need for material supply and scaffold diversification encouraged their study by the synthetic community. This review highlights the total synthetic works on fusicoccane diterpenoids published in the last 5 years. Key transformations including ring-closing metathesis, metal-catalyzed cross-coupling, and carbocyclization markedly enhanced synthetic efficiency and versatility. Recently identified biosynthetic transformations inspired innovative chemoenzymatic strategies. Investigation into the functional aspects of fusicoccanes should be the future direction to realize their therapeutic potential as general 14-3-3 PPI modulators.</p>","PeriodicalId":9703,"journal":{"name":"Cell Reports Physical Science","volume":"26 1","pages":""},"PeriodicalIF":8.9,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141945163","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Emissions of volatile organic compounds from reed diffusers in indoor environments 室内环境中芦苇扩散器排放的挥发性有机化合物
IF 8.9 2区 综合性期刊
Cell Reports Physical Science Pub Date : 2024-08-05 DOI: 10.1016/j.xcrp.2024.102142
{"title":"Emissions of volatile organic compounds from reed diffusers in indoor environments","authors":"","doi":"10.1016/j.xcrp.2024.102142","DOIUrl":"https://doi.org/10.1016/j.xcrp.2024.102142","url":null,"abstract":"<p>Reed diffusers are widely used as an indoor scenting source, in which aromatic components are thought to have sleep-improving and anxiety-relieving effects. Nevertheless, it is crucial to consider the potential health impacts associated with certain components in aromatherapy. This study aims to comprehensively explore the impact of reed diffusers on indoor air quality. We analyze the composition of gas-phase volatile organic compounds (VOCs) based on emission tests of a typical reed diffuser in a full-scale chamber. The observed top three VOCs are linalool acetate, linalool, and <em>α</em>-pinene, with linalool acetate accounting for 31.4%–43.6% of the total at 25°C. A physics-based model is then developed to characterize VOC emissions from a reed diffuser, and the key transport parameters are determined. Independent experiments validate the reliability of model parameters. Computational fluid dynamics simulations further demonstrate that reed diffuser position significantly impacts VOC distribution, which is essential for sophisticated exposure assessment.</p>","PeriodicalId":9703,"journal":{"name":"Cell Reports Physical Science","volume":"84 1","pages":""},"PeriodicalIF":8.9,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141945166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Catalytic photoactivation of a triarylamine electron donor-acceptor complex for difunctionalization of alkenes 催化光活化三芳基胺电子供体-受体复合物实现烯烃的双官能化
IF 8.9 2区 综合性期刊
Cell Reports Physical Science Pub Date : 2024-08-02 DOI: 10.1016/j.xcrp.2024.102135
{"title":"Catalytic photoactivation of a triarylamine electron donor-acceptor complex for difunctionalization of alkenes","authors":"","doi":"10.1016/j.xcrp.2024.102135","DOIUrl":"https://doi.org/10.1016/j.xcrp.2024.102135","url":null,"abstract":"<p>The photoactivation of electron donor-acceptor complexes is a useful tool for the generation of radical species in synthetic chemistry. However, alkene difunctionalization via catalytic donor-acceptor complexes remains less developed. Herein, we report a versatile catalytic photoactivation of an electron donor-acceptor complex platform for the difunctionalization of alkenes without a need for precious transition metal catalysts or synthetically elaborate organic dyes. By taking advantage of the visible light potential of aggregates between triarylamines and <em>S</em>-fluoromethyldiaryl sulfonium salts, photoinduced single-electron transfer is initiated to generate a stable radical cation, which acts as an endogenous oxidant to convert the radical addition intermediate into a cationic species. Subsequent N-nucleophilic addition enables the difunctionalization of styrenes. This general photocatalyst-free protocol is applied to fluoroalkylative sulfonamidation, amidation, hydrazidation, azidation, and anilination reactions under mild conditions.</p>","PeriodicalId":9703,"journal":{"name":"Cell Reports Physical Science","volume":"19 1","pages":""},"PeriodicalIF":8.9,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141882797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"综合性期刊","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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