ACS Earth and Space Chemistry最新文献

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Multiscale Analyses of Strain-Enhanced Charge Transport in Conjugated Polymers 共轭聚合物中应变增强电荷传输的多尺度分析
IF 15.8 3区 化学
ACS Earth and Space Chemistry Pub Date : 2024-11-03 DOI: 10.1021/acsnano.4c1077510.1021/acsnano.4c10775
Seung Hyun Kim, Sangsik Park, Sein Chung, Eunsol Ok, Byeong Jin Kim, Jong Dae Jang, Boseok Kang* and Kilwon Cho*, 
{"title":"Multiscale Analyses of Strain-Enhanced Charge Transport in Conjugated Polymers","authors":"Seung Hyun Kim,&nbsp;Sangsik Park,&nbsp;Sein Chung,&nbsp;Eunsol Ok,&nbsp;Byeong Jin Kim,&nbsp;Jong Dae Jang,&nbsp;Boseok Kang* and Kilwon Cho*,&nbsp;","doi":"10.1021/acsnano.4c1077510.1021/acsnano.4c10775","DOIUrl":"https://doi.org/10.1021/acsnano.4c10775https://doi.org/10.1021/acsnano.4c10775","url":null,"abstract":"<p >The advancement of flexible and wearable electronics relies on semiconducting polymers that can endure mechanical deformation while maintaining high electrical performance under strain. In this study, we demonstrate that fine-tuning backbone rigidity through the molecular design of donor moieties significantly enhances both the mechanical and charge transport properties of diketopyrrolopyrrole (DPP)-based polymers. Specifically, the flexible DPP-4T (quaterthiophene) exhibited a persistence length of 20.4 nm in solution, while DPP-DTT (dithienothiophene) showed a longer persistence length of 32.8 nm due to its stiff backbone, as confirmed by small-angle neutron scattering and Monte Carlo simulations. This flexibility enabled DPP-4T to achieve a crack-onset strain exceeding 100% via the film-on-elastomer method and a fracture strain of over 30% in quasi-free-standing films. Additionally, DPP-4T demonstrated a 180% increase in hole mobility at 80% strain, driven by strain-induced chain alignment and backbone planarization. Utilizing a range of characterization techniques, including ultraviolet–visible (UV–vis) spectroscopy, grazing incidence X-ray diffraction (XRD), and Raman spectroscopy, we characterized structural changes at multiple length scales under applied tensile strain. Notably, strain induced a transformation in chain conformation from a twisted to a flat structure, reducing the hopping energy barrier and enhancing charge transport. These structural rearrangements are crucial for sustaining efficient charge transport and ensuring the reliability of electronic performance under mechanical stress.</p>","PeriodicalId":15,"journal":{"name":"ACS Earth and Space Chemistry","volume":"18 45","pages":"31332–31348 31332–31348"},"PeriodicalIF":15.8,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608533","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Copper Oxide Nanoparticles Impair Mouse Preimplantation Embryonic Development through Disruption of Mitophagy-Mediated Metabolism 纳米氧化铜颗粒通过破坏有丝分裂介导的新陈代谢损害小鼠植入前胚胎发育
IF 15.8 3区 化学
ACS Earth and Space Chemistry Pub Date : 2024-11-02 DOI: 10.1021/acsnano.4c0973410.1021/acsnano.4c09734
Yunyao Luo, Xi Zeng, Xue Dai, Yin Tian, Jie Li, Qi Zhang, Qiang Dong, Lifeng Qin, Guoning Huang*, Qi Gu*, Jianyu Wang* and Jingyu Li*, 
{"title":"Copper Oxide Nanoparticles Impair Mouse Preimplantation Embryonic Development through Disruption of Mitophagy-Mediated Metabolism","authors":"Yunyao Luo,&nbsp;Xi Zeng,&nbsp;Xue Dai,&nbsp;Yin Tian,&nbsp;Jie Li,&nbsp;Qi Zhang,&nbsp;Qiang Dong,&nbsp;Lifeng Qin,&nbsp;Guoning Huang*,&nbsp;Qi Gu*,&nbsp;Jianyu Wang* and Jingyu Li*,&nbsp;","doi":"10.1021/acsnano.4c0973410.1021/acsnano.4c09734","DOIUrl":"https://doi.org/10.1021/acsnano.4c09734https://doi.org/10.1021/acsnano.4c09734","url":null,"abstract":"<p >Copper oxide nanoparticles (CuONPs) have been widely applied, posing potential risks to human health. Although the toxicity of CuONPs on the liver and spleen has been reported, their effects on reproductive health remain unexplored. In this study, we investigate the effects of CuONPs on embryonic development and their potential mechanisms. Our results demonstrate that CuONPs exposure impairs mouse preimplantation embryonic development, particularly affecting the morula-to-blastocyst transition. Additionally, CuONPs were found to reduce the pluripotency of the inner cell mass (ICM) and mouse embryonic stem cells (mESCs). Mechanistically, CuONPs block autophagic flux and impair mitophagy, leading to the accumulation of damaged mitochondria. This mitochondrial dysfunction leads to reduced tricarboxylic acid (TCA) cycle activity and decreased α-ketoglutarate (α-KG) production. Insufficient α-KG induces the failure of DNA demethylation, reducing corresponding chromatin accessibility and consequently inhibiting ICM-specific genes expressions. Similar reduced development and inhibitions of pluripotency gene expression were observed in CuONPs-treated human blastocysts. Moreover, in women undergoing assisted reproductive technology (ART), a negative correlation was found between urinary Cu ion concentrations and clinical outcomes. Collectively, our study elucidates the mitophagy-mediated metabolic mechanisms of CuONPs embryotoxicity, improving our understanding of the potential reproductive toxicity associated with it.</p>","PeriodicalId":15,"journal":{"name":"ACS Earth and Space Chemistry","volume":"18 45","pages":"31244–31260 31244–31260"},"PeriodicalIF":15.8,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsnano.4c09734","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608042","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
Atomically Sharp 1D Interfaces in 2D Lateral Heterostructures of VSe2─NbSe2 Monolayers VSe2─NbSe2 单层二维侧向异质结构中的原子锐尖一维界面
IF 15.8 3区 化学
ACS Earth and Space Chemistry Pub Date : 2024-11-02 DOI: 10.1021/acsnano.4c1030210.1021/acsnano.4c10302
Xin Huang, Héctor González-Herrero, Orlando J. Silveira, Shawulienu Kezilebieke, Peter Liljeroth and Jani Sainio*, 
{"title":"Atomically Sharp 1D Interfaces in 2D Lateral Heterostructures of VSe2─NbSe2 Monolayers","authors":"Xin Huang,&nbsp;Héctor González-Herrero,&nbsp;Orlando J. Silveira,&nbsp;Shawulienu Kezilebieke,&nbsp;Peter Liljeroth and Jani Sainio*,&nbsp;","doi":"10.1021/acsnano.4c1030210.1021/acsnano.4c10302","DOIUrl":"https://doi.org/10.1021/acsnano.4c10302https://doi.org/10.1021/acsnano.4c10302","url":null,"abstract":"<p >van der Waals heterostructures have emerged as an ideal platform for creating engineered artificial electronic states. While vertical heterostructures have been extensively studied, realizing high-quality lateral heterostructures with atomically sharp interfaces remains a major experimental challenge. Here, we advance a one-pot two-step molecular beam lateral epitaxy approach and successfully synthesize atomically well-defined 1T-VSe<sub>2</sub>─1H-NbSe<sub>2</sub> lateral heterostructures. We demonstrate the formation of defect-free lateral heterostructures and characterize their electronic structure by using scanning tunneling microscopy and spectroscopy together with density functional theory calculations. We find additional electronic states at the 1D interface as well as signatures of Kondo resonances in a side-coupled geometry. Our experiments explored the full potential of lateral heterostructures for realizing exotic electronic states in low-dimensional systems for further studies of artificial designer quantum materials.</p>","PeriodicalId":15,"journal":{"name":"ACS Earth and Space Chemistry","volume":"18 45","pages":"31300–31308 31300–31308"},"PeriodicalIF":15.8,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsnano.4c10302","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608041","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
Probing Active Sites on Pd/Pt Alloy Nanoparticles by CO Adsorption 通过二氧化碳吸附探测钯/铂合金纳米粒子上的活性位点
IF 15.8 3区 化学
ACS Earth and Space Chemistry Pub Date : 2024-11-02 DOI: 10.1021/acsnano.4c0829110.1021/acsnano.4c08291
Daniel Silvan Dolling, Jiachen Chen, Jan-Christian Schober, Marcus Creutzburg, Arno Jeromin, Vedran Vonk, Dmitry I. Sharapa, Thomas F. Keller, Philipp N. Plessow, Heshmat Noei* and Andreas Stierle*, 
{"title":"Probing Active Sites on Pd/Pt Alloy Nanoparticles by CO Adsorption","authors":"Daniel Silvan Dolling,&nbsp;Jiachen Chen,&nbsp;Jan-Christian Schober,&nbsp;Marcus Creutzburg,&nbsp;Arno Jeromin,&nbsp;Vedran Vonk,&nbsp;Dmitry I. Sharapa,&nbsp;Thomas F. Keller,&nbsp;Philipp N. Plessow,&nbsp;Heshmat Noei* and Andreas Stierle*,&nbsp;","doi":"10.1021/acsnano.4c0829110.1021/acsnano.4c08291","DOIUrl":"https://doi.org/10.1021/acsnano.4c08291https://doi.org/10.1021/acsnano.4c08291","url":null,"abstract":"<p >We studied the adsorption of CO on Pd/Pt nanoparticles (NPs) with varying compositions using polarization-dependent Fourier transform infrared reflection absorption spectroscopy (FT-IRRAS) and theoretical calculations (DFT). We prepared PtPd alloy NPs via physical vapor codeposition on α-Al<sub>2</sub>O<sub>3</sub>(0001) supports. Our morphological and structural characterization by scanning electron microscopy and grazing incidence X-ray diffraction revealed well-defined, epitaxial NPs. We used CO as a probe molecule to identify the particles’ surface active sites. Polarization-dependent FT-IRRAS enabled us to distinguish CO adsorption on top and side facets of the NPs. The role of the Pd/Pt alloy ratio on CO adsorption was investigated by comparing the experimental CO stretching band frequency for different alloy arrangements to the results for pure Pd and Pt NPs. Moreover, we studied the influence of hydrogen adsorption on the NP surface composition. We determined the dependence of the IR bands on the local atomic arrangement via DFT calculations, revealing that both bulk alloy composition and neighboring atoms influence the wavenumber of the bands.</p>","PeriodicalId":15,"journal":{"name":"ACS Earth and Space Chemistry","volume":"18 45","pages":"31098–31108 31098–31108"},"PeriodicalIF":15.8,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acsnano.4c08291","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608043","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
Mechanical Unfolding of Network Nodes Drives the Stress Response of Protein-Based Materials 网络节点的机械展开驱动蛋白基材料的应力响应
IF 15.8 3区 化学
ACS Earth and Space Chemistry Pub Date : 2024-11-02 DOI: 10.1021/acsnano.4c0735210.1021/acsnano.4c07352
Joel Nowitzke, Sanam Bista, Sadia Raman, Narayan Dahal, Guillaume Stirnemann* and Ionel Popa*, 
{"title":"Mechanical Unfolding of Network Nodes Drives the Stress Response of Protein-Based Materials","authors":"Joel Nowitzke,&nbsp;Sanam Bista,&nbsp;Sadia Raman,&nbsp;Narayan Dahal,&nbsp;Guillaume Stirnemann* and Ionel Popa*,&nbsp;","doi":"10.1021/acsnano.4c0735210.1021/acsnano.4c07352","DOIUrl":"https://doi.org/10.1021/acsnano.4c07352https://doi.org/10.1021/acsnano.4c07352","url":null,"abstract":"<p >Biomaterials synthesized from cross-linked folded proteins have untapped potential for biocompatible, resilient, and responsive implementations, but face challenges due to costly molecular refinement and limited understanding of their mechanical response. Under a stress vector, these materials combine the gel-like response of cross-linked networks with the mechanical unfolding and extension of proteins from well-defined 3D structures to unstructured polypeptides. Yet the nanoscale dynamics governing their viscoelastic response remains poorly understood. This lack of understanding is further exacerbated by the fact that the mechanical stability of protein domains depends not only on their structure, but also on the direction of the force vector. To this end, here we propose a coarse-grained network model based on the physical characteristics of polyproteins and combine it with the mechanical unfolding response of protein domains, obtained from single molecule measurements and steered molecular dynamics simulations, to explain the macroscopic response of protein-based materials to a stress vector. We find that domains are about 10-fold more stable when force is applied along their end-to-end coordinate than along the other tethering geometries that are possible inside the biomaterial. As such, the macroscopic response of protein-based materials is mainly driven by the unfolding of the node-domains and rearrangement of these nodes inside the material. The predictions from our models are then confirmed experimentally using force-clamp rheometry. This model is a critical step toward developing protein-based materials with predictable response and that can enable applications for shape memory and energy storage and dissipation.</p>","PeriodicalId":15,"journal":{"name":"ACS Earth and Space Chemistry","volume":"18 45","pages":"31031–31043 31031–31043"},"PeriodicalIF":15.8,"publicationDate":"2024-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142607990","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Magnesium-Doped Carbon Quantum Dot Nanomaterials Alleviate Salt Stress in Rice by Scavenging Reactive Oxygen Species to Increase Photosynthesis 掺镁碳量子点纳米材料通过清除活性氧提高光合作用缓解水稻的盐胁迫
IF 15.8 3区 化学
ACS Earth and Space Chemistry Pub Date : 2024-11-01 DOI: 10.1021/acsnano.4c0900110.1021/acsnano.4c09001
Yingzhu Liu, Dan Liu, Xiao Han, Zongpan Chen, Mei Li, Longwei Jiang* and Jianguo Zeng*, 
{"title":"Magnesium-Doped Carbon Quantum Dot Nanomaterials Alleviate Salt Stress in Rice by Scavenging Reactive Oxygen Species to Increase Photosynthesis","authors":"Yingzhu Liu,&nbsp;Dan Liu,&nbsp;Xiao Han,&nbsp;Zongpan Chen,&nbsp;Mei Li,&nbsp;Longwei Jiang* and Jianguo Zeng*,&nbsp;","doi":"10.1021/acsnano.4c0900110.1021/acsnano.4c09001","DOIUrl":"https://doi.org/10.1021/acsnano.4c09001https://doi.org/10.1021/acsnano.4c09001","url":null,"abstract":"<p >Salt stress has strongly impacted the long-term growth of eco-friendly farming worldwide. By targeting the oxidative stress induced by salt, the utilization of biomass-derived carbon dots (CDs) that possess high-efficiency antioxidant properties, are nontoxic, and have excellent biocompatibility represents a viable and effective approach for enhancing the salt tolerance of plants. In this study, we blended magnesium oxide nanoparticles with carbon sources derived from durian shells to construct Mg-doped carbon dots (Mg-CDs) through a hydrothermal reaction. We demonstrated that the foliar application of 150 μg/mL Mg-CDs to rice plants after treatment with 100 mM salt effectively increased the plant height (9.52%), fresh weight (22.41%), dry weight (33.33%), K<sup>+</sup> content (21.46%), chlorophyll content (36.21%), and carotenoid content (16.21%); decreased the malondialdehyde (MDA) (9.43%), Na<sup>+</sup> (25.75%), H<sub>2</sub>O<sub>2</sub> (17.50%), and O<sub>2</sub><sup>•–</sup> contents (37.99%); and promoted the photosynthetic system and antioxidant activity. Transcriptome analysis revealed that Mg-CD pretreatment triggered transcriptional reprogramming in rice seedlings. The enrichment analysis of the Kyoto Encyclopedia of Genes and Genomes pathways based on trend groups of gene expression patterns of Profile 8 and Profile 15 indicated that priming with Mg-CDs activated stress signaling- and defense-related pathways, such as metabolic pathways, biosynthesis of secondary metabolites, and photosynthesis pathways. These activations subsequently prompted the expression of genes related to the mitogen-activated protein kinase signaling pathway, hormone signal transduction, the oxidative stress response, and the photosynthetic system. This study demonstrated that the use of Mg-CDs represents a potential strategy to increase plant salt tolerance, creating the possibility for the regulation of crop salinity stress and offering valuable advancements in sustainable agriculture.</p>","PeriodicalId":15,"journal":{"name":"ACS Earth and Space Chemistry","volume":"18 45","pages":"31188–31203 31188–31203"},"PeriodicalIF":15.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608351","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Surface Self-Diffusion Induced Sintering of Nanoparticles 表面自扩散诱导纳米颗粒烧结
IF 15.8 3区 化学
ACS Earth and Space Chemistry Pub Date : 2024-11-01 DOI: 10.1021/acsnano.4c0905610.1021/acsnano.4c09056
Xiaobo Chen, Can Li, Boyang Li, Yubin Ying, Shuonan Ye, Dmitri N. Zakharov, Sooyeon Hwang, Jiye Fang, Guofeng Wang, Yong-Jie Hu and Guangwen Zhou*, 
{"title":"Surface Self-Diffusion Induced Sintering of Nanoparticles","authors":"Xiaobo Chen,&nbsp;Can Li,&nbsp;Boyang Li,&nbsp;Yubin Ying,&nbsp;Shuonan Ye,&nbsp;Dmitri N. Zakharov,&nbsp;Sooyeon Hwang,&nbsp;Jiye Fang,&nbsp;Guofeng Wang,&nbsp;Yong-Jie Hu and Guangwen Zhou*,&nbsp;","doi":"10.1021/acsnano.4c0905610.1021/acsnano.4c09056","DOIUrl":"https://doi.org/10.1021/acsnano.4c09056https://doi.org/10.1021/acsnano.4c09056","url":null,"abstract":"<p >Despite the critical role of sintering phenomena in constraining the long-term durability of nanosized particles, a clear understanding of nanoparticle sintering has remained elusive due to the challenges in atomically tracking the neck initiation and discerning different mechanisms. Through the integration of in situ transmission electron microscopy and atomistic modeling, this study uncovers the atomic dynamics governing the neck initiation of Pt–Fe nanoparticles via a surface self-diffusion process, allowing for coalescence without significant particle movement. Real-time imaging reveals that thermally activated surface morphology changes in individual nanoparticles induce significant surface self-diffusion. The kinetic entrapment of self-diffusing atoms in the gaps between closely spaced nanoparticles leads to the nucleation and growth of atomic layers for neck formation. This surface self-diffusion-driven sintering process is activated at a relatively lower temperature compared to the classic Ostwald ripening and particle migration and coalescence processes. The fundamental insights have practical implications for manipulating the morphology, size distribution, and stability of nanostructures by leveraging surface self-diffusion processes.</p>","PeriodicalId":15,"journal":{"name":"ACS Earth and Space Chemistry","volume":"18 45","pages":"31160–31173 31160–31173"},"PeriodicalIF":15.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608350","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Revealing the Interplay of Local Environments and Ionic Transport in Perovskite Solid Electrolytes 揭示过氧化物固体电解质中局部环境与离子传输的相互作用
IF 15.8 3区 化学
ACS Earth and Space Chemistry Pub Date : 2024-11-01 DOI: 10.1021/acsnano.4c0955210.1021/acsnano.4c09552
Junghwa Kim*, Kiarash Gordiz, Daniele Vivona, Lambert Hu, Colin Gilgenbach, Bryce A. Tappan, Sokseiha Muy, James M. LeBeau* and Yang Shao-Horn*, 
{"title":"Revealing the Interplay of Local Environments and Ionic Transport in Perovskite Solid Electrolytes","authors":"Junghwa Kim*,&nbsp;Kiarash Gordiz,&nbsp;Daniele Vivona,&nbsp;Lambert Hu,&nbsp;Colin Gilgenbach,&nbsp;Bryce A. Tappan,&nbsp;Sokseiha Muy,&nbsp;James M. LeBeau* and Yang Shao-Horn*,&nbsp;","doi":"10.1021/acsnano.4c0955210.1021/acsnano.4c09552","DOIUrl":"https://doi.org/10.1021/acsnano.4c09552https://doi.org/10.1021/acsnano.4c09552","url":null,"abstract":"<p >Solid-state ionic conduction is significantly influenced by bottleneck sizes, which impede ion diffusion within solid lattices. Using aberration-corrected scanning transmission electron microscopy and multislice electron ptychography, we directly observed that increased La occupancy in the perovskite solid electrolyte Li<sub>0.5</sub>La<sub>0.5</sub>TiO<sub>3</sub> correlates with reduced bottleneck sizes formed by four oxygen atoms connecting neighboring A-site cages. This correlation was also confirmed in local aperiodic regions, where smaller bottleneck sizes due to increased La occupancies affect the directionality and dimensionality of the Li<sup>+</sup> ion conductivity. Furthermore, while prior studies have focused on averaged Li<sup>+</sup> ion diffusion across different bottleneck areas or chemical environments, by devising a molecular dynamics (MD)-based methodology, we quantify the diffusivity of Li<sup>+</sup> ions through specific bottleneck regions. Atomistic simulations, including nudged elastic band calculations and this MD-based methodology, revealed that larger bottleneck sizes correlate with smaller local migration barriers and higher local diffusivity. This study elucidates the relationship among local chemistry, lattice structure, and Li<sup>+</sup> ion transport, providing insights for the design of advanced oxide solid electrolytes.</p>","PeriodicalId":15,"journal":{"name":"ACS Earth and Space Chemistry","volume":"18 45","pages":"31234–31243 31234–31243"},"PeriodicalIF":15.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608353","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pressure-Dependent Shape and Edge Configurations of MoS2 by Kinetic Monte Carlo Simulation 通过动力学蒙特卡洛模拟研究 MoS2 随压力变化的形状和边缘配置
IF 15.8 3区 化学
ACS Earth and Space Chemistry Pub Date : 2024-11-01 DOI: 10.1021/acsnano.4c1234210.1021/acsnano.4c12342
Yoonbeen Kang, Rakwoo Chang* and Sang-Yong Ju*, 
{"title":"Pressure-Dependent Shape and Edge Configurations of MoS2 by Kinetic Monte Carlo Simulation","authors":"Yoonbeen Kang,&nbsp;Rakwoo Chang* and Sang-Yong Ju*,&nbsp;","doi":"10.1021/acsnano.4c1234210.1021/acsnano.4c12342","DOIUrl":"https://doi.org/10.1021/acsnano.4c12342https://doi.org/10.1021/acsnano.4c12342","url":null,"abstract":"<p >Understanding the influence of precursor pressures is crucial for optimizing the properties of MoS<sub>2</sub> grown through the chemical vapor deposition (CVD) process. In this study, we use kinetic Monte Carlo (KMC) simulations to investigate how varying the pressures of molybdenum (<i>P</i><sub>Mo</sub>) and sulfur (<i>P</i><sub>S</sub>) impacts the structural properties of MoS<sub>2</sub>, such as grain shape and edge configurations. The simulations differentiate three distinct regimes─growth, steady-state, and etching─each defined by specific <i>P</i><sub>Mo</sub>, <i>P</i><sub>S</sub>, and the most probable atomic sites for filling or etching. We further explore how these regimes influence the atomic configuration of MoS<sub>2</sub>, particularly the formation of different edge structures like sulfur zigzag (ZZ<sub>S</sub>), molybdenum zigzag (ZZ<sub>Mo</sub>), and their respective derivatives. A pressure diagram based on the equations of state and most probable atomic sites was constructed for each regime and validated by comparing predicted ZZ-derived edges to experimental observations. Additionally, the study examines the impact of etching on various line defects, providing insights into the evolution of the MoS<sub>2</sub> edges during the CVD process. These findings underscore the importance of controlling both growth and cessation phases in the CVD process to customize edge configurations, with significant implications for chemical functionalization, catalysis, and the electronic properties of transition metal dichalcogenides.</p>","PeriodicalId":15,"journal":{"name":"ACS Earth and Space Chemistry","volume":"18 45","pages":"31495–31505 31495–31505"},"PeriodicalIF":15.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142608343","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unveiling the Heart’s Hidden Enemy: Dynamic Insights into Polystyrene Nanoplastic-Induced Cardiotoxicity Based on Cardiac Organoid-on-a-Chip 揭开心脏隐藏敌人的面纱:基于心脏芯片上类风湿组织对聚苯乙烯纳米塑料诱导的心脏毒性的动态观察
IF 15.8 3区 化学
ACS Earth and Space Chemistry Pub Date : 2024-11-01 DOI: 10.1021/acsnano.4c1326210.1021/acsnano.4c13262
Tianyi Zhang, Sheng Yang, Yiling Ge, Lihong Yin, Yuepu Pu, Zhongze Gu, Zaozao Chen* and Geyu Liang*, 
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