Communications Chemistry最新文献_第9页

Unveiling the power of language models in chemical research question answering. 揭示语言模型在化学研究问题回答中的力量。

IF 5.9 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Communications Chemistry

Pub Date : 2025-01-05 DOI: 10.1038/s42004-024-01394-x

Xiuying Chen, Tairan Wang, Taicheng Guo, Kehan Guo, Juexiao Zhou, Haoyang Li, Zirui Song, Xin Gao, Xiangliang Zhang

While the abilities of language models are thoroughly evaluated in areas like general domains and biomedicine, academic chemistry remains less explored. Chemical QA tools also play a crucial role in both education and research by effectively translating complex chemical information into an understandable format. Addressing this gap, we introduce ScholarChemQA, a large-scale QA dataset constructed from chemical papers. Specifically, the questions are from paper titles with a question mark, and the multi-choice answers are reasoned out based on the corresponding abstracts. This dataset reflects typical real-world challenges, including an imbalanced data distribution and a substantial amount of unlabeled data that can be potentially useful. Correspondingly, we introduce a ChemMatch model, specifically designed to effectively answer chemical questions by fully leveraging our collected data. Experiments show that Large Language Models (LLMs) still have significant room for improvement in the field of chemistry. Moreover, ChemMatch significantly outperforms recent similar-scale baselines: https://github.com/iriscxy/chemmatch .

虽然语言模型的能力在一般领域和生物医学等领域得到了彻底的评估，但学术化学的探索仍然很少。化学QA工具通过有效地将复杂的化学信息转换为可理解的格式，在教育和研究中也发挥着至关重要的作用。为了解决这一问题，我们引入了ScholarChemQA，这是一个由化学论文构建的大规模QA数据集。具体来说，题目取自带问号的论文题目，选择题的答案是根据相应的摘要推理出来的。该数据集反映了典型的现实挑战，包括不平衡的数据分布和大量可能有用的未标记数据。相应地，我们引入了ChemMatch模型，专门设计用于通过充分利用我们收集的数据来有效回答化学问题。实验表明，大型语言模型（LLMs）在化学领域仍有很大的改进空间。此外，ChemMatch的表现明显优于最近的类似规模基线：https://github.com/iriscxy/chemmatch。

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引用次数: 0

An ultrafast algorithm for ultrafast time-resolved coherent Raman spectroscopy. 一种超快时间分辨相干拉曼光谱的超快算法。

IF 5.9 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Communications Chemistry

Pub Date : 2025-01-04 DOI: 10.1038/s42004-024-01397-8

Francesco Mazza, Dirk van den Bekerom

Time-resolved coherent Raman spectroscopy (CRS) is a powerful non-linear optical technique for quantitative, in-situ analysis of chemically reacting flows, offering unparalleled accuracy and exceptional spatiotemporal resolution. Its application to large polyatomic molecules, crucial for understanding reaction dynamics, has thus far been limited by the complexity of their rotational-vibrational Raman spectra. Progress in developing comprehensive spectral codes for these molecules, a longstanding goal, has been hindered by prohibitively long computation times required for their spectral synthesis. Here, we present an algorithm that achieves a million-fold improvement in computation time compared to existing methods. The algorithm demonstrates remarkable accuracy, with an approximation error below 0.1% across all tested probe delays, at both room temperature (296 K) and elevated temperatures (1500 K). This result could greatly expand the application of time-resolved CRS, particularly in plasma research, as well as in broader atmospheric and astrophysical sciences.

时间分辨相干拉曼光谱（CRS）是一种强大的非线性光学技术，用于化学反应流的定量、原位分析，提供无与伦比的精度和卓越的时空分辨率。它在大型多原子分子中的应用，对于理解反应动力学至关重要，迄今为止，由于其旋转-振动拉曼光谱的复杂性而受到限制。为这些分子开发全面的光谱代码是一个长期的目标，但由于其光谱合成所需的计算时间太长而受到阻碍。在这里，我们提出了一种算法，与现有方法相比，它在计算时间上实现了百万倍的改进。在室温（296 K）和高温（1500 K）下，该算法显示出显著的准确性，在所有测试的探针延迟中，近似误差低于0.1%。这一结果可以极大地扩展时间分辨CRS的应用，特别是在等离子体研究以及更广泛的大气和天体物理科学方面。

引用次数: 0

Enzymatic synthesis of reactive RNA probes containing squaramate-linked cytidine or adenosine for bioconjugations and cross-linking with lysine-containing peptides and proteins. 酶促合成含有角鲨氨酸连接胞苷或腺苷的反应性RNA探针，用于与含赖氨酸的肽和蛋白质的生物偶联和交联。

IF 5.9 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Communications Chemistry

Pub Date : 2025-01-02 DOI: 10.1038/s42004-024-01399-6

Ivana Ivancová, Tania Sánchez Quirante, Marek Ondruš, Radek Pohl, Marta Vlková, Eva Žilecká, Evžen Bouřa, Michal Hocek

Protein-RNA interactions play important biological roles and hence reactive RNA probes for cross-linking with proteins are important tools in their identification and study. To this end, we designed and synthesized 5'-O-triphosphates bearing a reactive squaramate group attached to position 5 of cytidine or position 7 of 7-deazaadenosine and used them as substrates for polymerase synthesis of modified RNA. In vitro transcription with T7 RNA polymerase or primer extension using TGK polymerase was used for synthesis of squaramate-modified RNA probes which underwent covalent bioconjugations with amine-linked fluorophore and lysine-containing peptides and proteins including several viral RNA polymerases or HIV reverse transcriptase. Inhibition of RNA-depending RNA polymerases from Japanese Encephalitis virus was observed through formation of covalent cross-link which was partially identified by MS/MS analysis. Thus, the squaramate-linked NTP analogs are useful building blocks for the synthesis of reactive RNA probes for bioconjugations with primary amines and cross-linking with lysine residues.

蛋白质-RNA 相互作用具有重要的生物学作用，因此与蛋白质交联的活性 RNA 探针是鉴定和研究这些作用的重要工具。为此，我们设计并合成了在胞苷的第 5 位或 7-脱氮腺苷的第 7 位上带有反应性鳞状胺基的 5'-O 三磷酸酯，并将其用作聚合酶合成修饰 RNA 的底物。利用 T7 RNA 聚合酶进行体外转录，或利用 TGK 聚合酶进行引物延伸，合成了角酰胺酯修饰的 RNA 探针，这些探针与胺连接的荧光团、含赖氨酸的肽和蛋白质（包括几种病毒 RNA 聚合酶或 HIV 逆转录酶）进行了共价生物连接。通过共价交联的形成，观察到了对日本脑炎病毒的 RNA 依赖性 RNA 聚合酶的抑制作用，并通过 MS/MS 分析进行了部分鉴定。因此，角鯊烷酸連接的 NTP 類似物是合成反應性 RNA 探針的有用構建塊，可用於與伯胺進行生物結合，以及與賴氨酸殘基進行交聯。

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引用次数: 0

Author Correction: Ortho-functionalized pyridinyl-tetrazines break the inverse correlation between click reactivity and cleavage yields in click-to-release chemistry 作者更正：邻位功能化吡啶基四嗪打破了点击释放化学中点击反应活性和裂解产率之间的负相关关系

IF 5.9 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Communications Chemistry

Pub Date : 2024-12-31 DOI: 10.1038/s42004-024-01401-1

Ron M. Versteegen, Raffaella Rossin, Ivo A. W. Filot, Freek J. M. Hoeben, Arthur H. A. M. van Onzen, Henk M. Janssen, Marc S. Robillard

引用次数: 0

Energetics of substrate transport in proton-dependent oligopeptide transporters 质子依赖性寡肽转运体中底物转运的能量学

IF 5.9 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Communications Chemistry

Pub Date : 2024-12-31 DOI: 10.1038/s42004-024-01398-7

Balaji Selvam, Nicole Chiang, Diwakar Shukla

The PepTSo transporter mediates the transport of peptides across biological membranes. Despite advancements in structural biology, including cryogenic electron microscopy structures resolving PepTSo in different states, the molecular basis of peptide recognition and transport by PepTSo is not fully elucidated. In this study, we used molecular dynamics simulations, Markov State Models (MSMs), and Transition Path Theory (TPT) to investigate the transport mechanism of an alanine-alanine peptide (Ala-Ala) through the PepTSo transporter. Our simulations revealed conformational changes and key intermediate states involved in peptide translocation. We observed that the presence of the Ala-Ala peptide substrate lowers the free energy barriers associated with transition to the inward-facing state. We also show a proton transport model and analyzed the pharmacophore features of intermediate states, providing insights for rational drug design. These findings highlight the significance of substrate binding in modulating the conformational dynamics of PepTSo and identify critical residues that facilitate transport. The PepTSo transporter mediates the transport of peptides across biological membranes, however, the molecular basis of peptide recognition and transport by PepTSo is not fully elucidated. Here, the authors use molecular dynamics simulations, Markov State Models, and Transition Path Theory to investigate the transport mechanism of an alanine-alanine peptide through the PepTSo transporter, revealing the conformational changes and key intermediate states involved in peptide translocation.

PepTSo转运体介导多肽跨生物膜的转运。尽管结构生物学的进步，包括低温电镜结构分解不同状态的PepTSo，但PepTSo肽识别和转运的分子基础尚未完全阐明。在这项研究中，我们使用分子动力学模拟、马尔可夫状态模型（msm）和过渡路径理论（TPT）来研究丙氨酸-丙氨酸肽（Ala-Ala）通过PepTSo转运体的转运机制。我们的模拟揭示了构象变化和关键的中间状态参与肽易位。我们观察到Ala-Ala肽底物的存在降低了与向内态过渡相关的自由能垒。我们还展示了质子输运模型，并分析了中间状态的药效团特征，为合理的药物设计提供了见解。这些发现强调了底物结合在调节PepTSo构象动力学中的重要性，并确定了促进运输的关键残基。PepTSo转运体介导多肽跨生物膜的转运，然而，PepTSo对多肽识别和转运的分子基础尚未完全阐明。本文作者利用分子动力学模拟、马尔可夫状态模型和转移路径理论研究了丙氨酸-丙氨酸肽通过PepTSo转运体的转运机制，揭示了肽转运过程中的构象变化和关键中间状态。

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引用次数: 0

Neutral 4π-electron tetrasilacyclobutadiene contains unusual features of a Möbius-type aromatic ring 中性4π电子四硅环丁二烯具有Möbius-type芳香环的不寻常特征。

IF 5.9 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Communications Chemistry

Pub Date : 2024-12-28 DOI: 10.1038/s42004-024-01396-9

Mohd Nazish, Tim Patten, Yuqing Huang, Saroj Kumar Kushvaha, Lili Zhao, Anna Krawczuk, Gernot Frenking, Herbert W. Roesky

The search for stable compounds containing an antiaromatic cyclic 4π system is a challenge for inventive chemists that can look back on a long history. Here we report the isolation and characterization of the novel 4π-electron tetrasilacyclobutadiene, an analogue of a 4π neutral cyclobutadiene that exhibits surprising features of a Möbius-type aromatic ring. Reduction of RSiCl3 (R = (iPr)2PC6H4) with KC8 in the presence of cycloalkyl amino-carbene (cAAC) led to the formation of corresponding silylene 1. Compound 1 shows further reactivity when treated with RSiCl3 under reducing conditions resulting in the formation of unsymmetrical bis-silylene 2, which was isolated as a dark red crystalline solid. Compound 3 was obtained when chlorosilylene was reduced with potassium graphite in the presence of 2. Although 3 is, according to Hückel’s rule an antiaromatic system it possesses significant aromatic character due to the unusual delocalization of the HOMO-1 and the loss of degeneracy of the higher-lying π MOs. The aromatic character of 3 is indicated by the structural stability of the compound by the very similar Si-Si bond lengths and by the NICS values. There is an unusual π conjugation between the 4 π electrons in the nearly square-planar Si4 ring where the delocalization of the HOMO-1 occurs at two opposite sides of the ring. The reversal of the π conjugation resembles the twisting of the π conjugation in Möbius aromatic systems and it contributes to the stability of the compound. Introducing main group elements into neutral and charged cyclobutadienes enables the fine-tuning of their stability and electronic structures by disrupting their aromatic and antiaromatic character. Here, the authors report the isolation and characterization of a 4π-electron tetrasilacyclobutadiene, an analogue of a 4π neutral cyclobutadiene that exhibits features of a Möbius-type aromatic ring.

寻找含有反芳香族环4π体系的稳定化合物对那些能够回顾悠久历史的有创造力的化学家来说是一个挑战。本文报道了新型4π电子四硅环丁二烯的分离和表征，这是一种类似于4π中性环丁二烯的化合物，具有Möbius-type芳香环的惊人特征。在环烷基氨基羰基（cAAC）存在下，用KC8还原RSiCl3 (R = (iPr)2PC6H4)，生成相应的硅烯1。化合物1在还原条件下与RSiCl3处理后进一步表现出反应性，形成不对称的双硅烯2，分离得到暗红色结晶固体。在2的存在下，用石墨钾还原氯硅烯得到化合物3。根据h ckel规则，虽然3是一个反芳香族体系，但由于HOMO-1不寻常的离域和高阶π MOs的简并损失，它具有显著的芳香族特征。化合物的结构稳定性、非常相似的Si-Si键长和NICS值表明了3的芳香性。在近方形平面的Si4环中，4个π电子之间存在不寻常的π共轭，其中HOMO-1的离域发生在环的两个相对的侧。π共轭的反转类似于Möbius芳香体系中π共轭的扭转，这有助于化合物的稳定性。

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引用次数: 0

Zweifel olefination for C-glycosylation c -糖基化的茨威费尔烯烃

IF 5.9 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Communications Chemistry

Pub Date : 2024-12-21 DOI: 10.1038/s42004-024-01339-4

Florian Trauner, Bilel Boutet, Fabian Pilz, Verena Weber, Dorian Didier

C-glycosides are significant in medicinal chemistry due to their resistance to enzymatic hydrolysis, making them more stable and bioavailable compared to O-glycosides. Their unique structure also offers potential for developing drugs with improved therapeutic properties, particularly in treating diseases like diabetes and cancer. The main challenge in synthesizing C-glycosides lies in forming the carbon-carbon bond between the sugar and aglycone efficiently, while controlling the stereochemistry and minimizing side reactions. Starting from glycal derivatives, the Zweifel olefination presents an elegant opportunity to access C-glycosides in a selective manner. α-Lithiation of D-glucal, L-rhamnal, D-xylal and L-arabinal scaffolds was employed as a starting point in the synthesis of corresponding unsaturated aryl-, heteroaryl- and alkenyl-C-glycosides. This provides a straightforward strategy towards pharmacorelevant gliflozins and other unreported rhamnal- and xylal-analogs. Carbohydrates play a pivotal role in drug discovery and the pharmaceutical industry, however, synthetic methods for C-glycosylation remain challenging. Here, the authors report Zweifel olefination to access C-glycosides selectively by starting from unsaturated glycal derivatives.

c -糖苷在药物化学中具有重要意义，因为它们耐酶解，与o -糖苷相比，c -糖苷更稳定，生物利用度更高。它们独特的结构也为开发具有更好治疗特性的药物提供了潜力，特别是在治疗糖尿病和癌症等疾病方面。c -糖苷的合成面临的主要挑战是如何有效地形成糖与苷元之间的碳-碳键，同时控制立体化学反应和减少副反应。从糖衍生物开始，Zweifel烯化提供了一个以选择性方式获得c -糖苷的绝佳机会。以d -葡聚糖、l-鼠李醛、d -木醛和l-阿拉伯糖支架的α-锂化为起点，合成了相应的不饱和芳基、杂芳基和烯基c -糖苷。这为药物相关的格列净和其他未报道的鼠李醛和木醛类似物提供了一个直接的策略。碳水化合物在药物发现和制药工业中发挥着关键作用，然而，c -糖基化的合成方法仍然具有挑战性。在这里，作者报告了从不饱和糖衍生物开始选择性地获得c -糖苷的Zweifel烯化反应。

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引用次数: 0

Unravelling 2-oxoglutarate turnover and substrate oxidation dynamics in 5-methylcytosine-oxidising TET enzymes 在5-甲基胞嘧啶氧化TET酶中揭示2-氧戊二酸转换和底物氧化动力学

IF 5.9 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Communications Chemistry

Pub Date : 2024-12-20 DOI: 10.1038/s42004-024-01382-1

Klemensas Šimelis, Roman Belle, Akane Kawamura

Fe(II)- and 2-oxoglutarate (2OG)-dependent dioxygenases use 2OG and O2 cofactors to catalyse substrate oxidation and yield oxidised product, succinate, and CO2. Simultaneous detection of substrate and cofactors is difficult, contributing to a poor understanding of the dynamics between substrate oxidation and 2OG decarboxylation activities. Here, we profile 5-methylcytosine (5mC)-oxidising Ten-Eleven Translocation (TET) enzymes using MS and 1H NMR spectroscopy methods and reveal a high degree of substrate oxidation-independent 2OG turnover under a range of conditions. 2OG decarboxylase activity is substantial (>20% 2OG turned over after 1 h) in the absence of substrate, while, under substrate-saturating conditions, half of total 2OG consumption is uncoupled from substrate oxidation. 2OG kinetics are affected by substrate and non-substrate DNA oligomers, and the sequence-agnostic effects are observed in amoeboflagellate Naegleria gruberi NgTet1 and human TET2. TET inhibitors also alter uncoupled 2OG kinetics, highlighting the potential effect of 2OG dioxygenase inhibitors on the intracellular balance of 2OG/succinate. The ten-eleven translocation (TET) dioxygenase subfamily catalyse the sequential oxidation of 5-methylcytosine (5mC) in DNA and belong to the Fe(II)-/2-oxoglutarate (2OG)-dependent dioxygenases that use 2OG and O2 cofactors to yield succinate and CO2. Here, the authors profile the TET-catalysed 5mC DNA oxidation and 2OG decarboxylation using MS and 1H NMR spectroscopy methods, revealing a high degree of substrate oxidation-independent 2OG turnover in TETs.

铁(II)-和2-氧葡萄糖酸酯（2OG）依赖的双加氧酶利用2OG和O2辅助因子催化底物氧化并产生氧化产物琥珀酸盐和二氧化碳。同时检测底物和辅因子是困难的，导致对底物氧化和2g脱羧活性之间的动力学理解不佳。在这里，我们使用质谱和1H NMR波谱方法分析了5-甲基胞嘧啶（5mC）氧化10 - 11易位（TET）酶，并揭示了在一系列条件下高度不依赖底物氧化的2OG转换。在没有底物的情况下，2OG脱羧酶活性很高（1小时后2OG转化率为20%），而在底物饱和条件下，总2OG消耗的一半与底物氧化不耦合。2OG动力学受到底物和非底物DNA低聚物的影响，并且在变形虫鞭毛虫格氏耐格氏菌NgTet1和人类TET2中观察到序列无关效应。TET抑制剂也改变了未偶联的2OG动力学，突出了2OG双加氧酶抑制剂对2OG/琥珀酸盐细胞内平衡的潜在影响。10 - 11易位（TET）双加氧酶亚家族催化DNA中5-甲基胞嘧啶（5mC）的顺序氧化，属于铁(II)-/2-氧戊二酸（2OG）依赖的双加氧酶，使用2OG和O2辅助因子产生琥珀酸盐和CO2。在这里，作者使用质谱和1H NMR谱方法分析了tet催化的5mC DNA氧化和2OG脱羧，揭示了tet中高度不依赖底物氧化的2OG转换。

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引用次数: 0

Discovering covalent cyclic peptide inhibitors of peptidyl arginine deiminase 4 (PADI4) using mRNA-display with a genetically encoded electrophilic warhead 利用基因编码亲电战斗部mrna展示发现肽基精氨酸脱亚胺酶4 （PADI4）共价环肽抑制剂

IF 5.9 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Communications Chemistry

Pub Date : 2024-12-19 DOI: 10.1038/s42004-024-01388-9

Isabel R. Mathiesen, Ewen D. D. Calder, Simone Kunzelmann, Louise J. Walport

Covalent drugs can achieve high potency with long dosing intervals. However, concerns remain about side-effects associated with off-target reactivity. Combining macrocyclic peptides with covalent warheads provides a solution to minimise off-target reactivity: the peptide enables highly specific target binding, positioning a weakly reactive warhead proximal to a suitable residue in the target. Here we demonstrate the direct discovery of covalent cyclic peptides using encoded libraries containing a weakly electrophilic cysteine-reactive fluoroamidine warhead. We combine direct incorporation of the warhead into peptide libraries using the flexible in vitro translation system with a peptide selection approach that identifies only covalent target binders. Using this approach, we identify potent and selective covalent inhibitors of the peptidyl arginine deiminase, PADI4 or PAD4, that react exclusively at the active site cysteine. We envisage this approach will enable covalent peptide inhibitor discovery for a range of related enzymes and expansion to alternative warheads in the future. Covalent peptide drugs can achieve high potency and selectivity with long dosing intervals, however, methods to discover them are limited. Here, the authors incorporate a genetically encoded, weakly electrophilic cysteine-reactive fluoroamidine warhead into mRNA display libraries and screen these to discover potent and selective covalent cyclic peptide inhibitors of peptidyl arginine deiminase 4.

共价药物可以在较长的给药间隔中获得较高的效力。然而，人们仍然担心与脱靶反应相关的副作用。将大环肽与共价战斗部结合提供了一种最小化脱靶反应性的解决方案：肽可以实现高度特异性的靶标结合，将反应性弱的战斗部定位在靶标中合适的残基附近。在这里，我们证明了使用含有弱亲电半胱氨酸反应性氟脒战斗部的编码文库直接发现共价环肽。我们使用灵活的体外翻译系统将弹头直接整合到肽库中，并采用仅识别共价靶结合物的肽选择方法。使用这种方法，我们确定了有效的和选择性的肽基精氨酸脱亚胺酶的共价抑制剂PADI4或PAD4，它们只在活性位点半胱氨酸上反应。我们设想这种方法将使共价肽抑制剂的一系列相关酶的发现和扩展到替代弹头在未来。共价肽类药物可以在较长的给药间隔内获得较高的效价和选择性，但发现它们的方法有限。在这里，作者将基因编码的弱亲电半胱氨酸反应型氟脒战斗部纳入mRNA展示文库，并对这些文库进行筛选，以发现有效的、选择性的肽基精氨酸脱亚胺酶4共价环肽抑制剂。

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引用次数: 0

Long term porosity of solid electrolyte interphase on model silicon anodes with liquid battery electrolytes 液态电池电解质模型硅阳极上固体电解质界面的长期孔隙率

IF 5.9 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Communications Chemistry

Pub Date : 2024-12-19 DOI: 10.1038/s42004-024-01381-2

Jonas Grill, Jelena Popovic-Neuber

A stable solid electrolyte interphase (SEI) is of great importance for battery electrodes in terms of cycling as well as for its shelf life. While SEI formation on silicon anodes is generally only studied after the first charge and discharge of cells and initial reaction of electrolyte, we show the formation of a liquid/solid SEI in symmetric cells with silicon electrodes in contact with carbonate and glyme-based electrolytes under close to open circuit conditions and its behavior during long-term ageing. Activation energies of SEIs were measured via temperature-dependent electrochemical impedance spectroscopy (EIS) to study the contribution of liquid/solid phases to ion transport. The effect of different solvents, salts, their concentrations, and final water content of the glyme-electrolyte on the SEI was studied in detail. SEIs formed in cells with glyme-based electrolytes are generally more porous than the ones in cells with carbonate-based electrolytes. The addition of vinylene carbonate to glyme electrolyte is shown to be beneficial for its SEI, as it causes lower and more stable SEI resistances over time. A small amount of water in glyme electrolytes causes a denser SEI without much change in SEI resistance. A stable solid electrolyte interphase (SEI) is of great importance for battery electrodes for charging/discharging purposes, but the mechanism of SEI formation is not fully understood. Here, the authors study the formation and long-term evolution of the SEI near open circuit conditions in symmetric silicon cells containing different electrolyte chemistries.

稳定的固体电解质界面（SEI）对电池电极的循环和保质期至关重要。虽然硅阳极上SEI的形成通常只在电池的第一次充放电和电解质的初始反应之后进行研究，但我们展示了在接近开路条件下，硅电极与碳酸盐和glyeme基电解质接触的对称电池中液/固SEI的形成及其在长期老化过程中的行为。采用温度相关的电化学阻抗谱（EIS）测量了SEIs的活化能，研究了液/固相对离子输运的贡献。详细研究了不同溶剂、盐及其浓度和糖基电解质最终含水量对SEI的影响。在含有甘氨酸电解质的细胞中形成的sei通常比在含有碳酸盐电解质的细胞中形成的sei更多孔。在glyme ；电解质中添加乙烯碳酸酯有利于其SEI，因为随着时间的推移，它会导致更低和更稳定的SEI电阻。甘氨酸电解质中的少量水会导致更密集的SEI，而SEI电阻没有太大变化。稳定的固体电解质界面相（SEI）对电池电极充放电具有重要意义，但其形成机制尚不完全清楚。在这里，作者研究了含有不同电解质化学成分的对称硅电池在开路条件下SEI的形成和长期演变。

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引用次数: 0