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Effects of hydrophilic groups of polymer on change in hydrogen-bonding structure of water in hydrogels during dehydration 聚合物亲水基团对脱水过程中水凝胶中水的氢键结构变化的影响
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-23 DOI: 10.1016/j.cplett.2024.141655
Hitoshi Sugiyama , Ken-ichi Katoh , Naoko Sekine , Yurina Sekine , Tomoaki Watanabe , Tomoko Ikeda-Fukazawa
{"title":"Effects of hydrophilic groups of polymer on change in hydrogen-bonding structure of water in hydrogels during dehydration","authors":"Hitoshi Sugiyama ,&nbsp;Ken-ichi Katoh ,&nbsp;Naoko Sekine ,&nbsp;Yurina Sekine ,&nbsp;Tomoaki Watanabe ,&nbsp;Tomoko Ikeda-Fukazawa","doi":"10.1016/j.cplett.2024.141655","DOIUrl":"10.1016/j.cplett.2024.141655","url":null,"abstract":"<div><div>To investigate the effects of polymer hydrophilicity on hydrogen-bonding structures of water in hydrogels, differential scanning calorimetry and X-ray diffraction measurements were performed. The results show that the amount of intermediate water in polyacrylamide (PAA) hydrogel is about 12<!--> <!-->% smaller than that in poly-<em>N</em>,<em>N</em>’-dimethylacrylamide (PDMAA) hydrogel. Furthermore, it was found that the bound water in PAA hydrogel primarily exists around the surface of the polymer bundles, whereas that in PDMAA hydrogel acts as a crosslinker between polymer chains. These results suggest that the polymer hydrophilicity is an important factor for dehydration and water absorption in hydrogels.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141655"},"PeriodicalIF":2.8,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322187","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
Investigation of samarium and neodymium co-doped BaCeO3 electrolyte for proton-conducting solid oxide fuel cells 用于质子传导型固体氧化物燃料电池的钐和钕共掺杂 BaCeO3 电解质的研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-21 DOI: 10.1016/j.cplett.2024.141650
Jihai Cheng, Hao Liang, Xuhang Zhu
{"title":"Investigation of samarium and neodymium co-doped BaCeO3 electrolyte for proton-conducting solid oxide fuel cells","authors":"Jihai Cheng,&nbsp;Hao Liang,&nbsp;Xuhang Zhu","doi":"10.1016/j.cplett.2024.141650","DOIUrl":"10.1016/j.cplett.2024.141650","url":null,"abstract":"<div><p>BaCe<sub>0.8</sub>Sm<sub>0.2-</sub><em><sub>x</sub></em>Nd<em><sub>x</sub></em>O<sub>3-δ</sub> (<em>x</em> = 0, 0.05, 0.1, 0.15) powder was prepared using the glycine-nitrate combustion method, its crystal structure, microscopic morphology and electrochemical properties were investigated. X-ray diffraction analysis showed that the BaCe<sub>0.8</sub>Sm<sub>0.2-</sub><em><sub>x</sub></em>Nd<em><sub>x</sub></em>O<sub>3-δ</sub> powder with orthorhombic perovskite structure could be obtained after calcined at 1150 °C. Scanning electron microscopy showed that BaCe<sub>0.8</sub>Sm<sub>0.2-</sub><em><sub>x</sub></em>Nd<em><sub>x</sub></em>O<sub>3-δ</sub> sintered samples exhibited a dense structure. Electrochemical impedance tests showed that the substitution of Nd<sup>3+</sup> improved the electrical conductivity of the BaCeO<sub>3</sub>-based electrolyte materials. The proton conductivity of BaCe<sub>0.8</sub>Sm<sub>0.15</sub>Nd<sub>0.05</sub>O<sub>3-δ</sub> samples reaches a maximum value of 0.035 S cm<sup>−1</sup> in a wet air environment at 700 °C.</p></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141650"},"PeriodicalIF":2.8,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270448","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
DFT modeling of reaction of H2 with O2 pre-adsorbed on In2O3(011) surface In2O3(011) 表面预吸附的 H2 与 O2 反应的 DFT 模拟
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-21 DOI: 10.1016/j.cplett.2024.141649
K.S. Kurmangaleev , T.Yu. Mikhailova , K.S. Polunin , O.J. Ilegbusi , L.I. Trakhtenberg
{"title":"DFT modeling of reaction of H2 with O2 pre-adsorbed on In2O3(011) surface","authors":"K.S. Kurmangaleev ,&nbsp;T.Yu. Mikhailova ,&nbsp;K.S. Polunin ,&nbsp;O.J. Ilegbusi ,&nbsp;L.I. Trakhtenberg","doi":"10.1016/j.cplett.2024.141649","DOIUrl":"10.1016/j.cplett.2024.141649","url":null,"abstract":"<div><div>The DFT approach is used for the first time to model the reaction of hydrogen with oxygen molecule adsorbed on the defective surface of In<sub>2</sub>O<sub>3</sub>(011). This reaction is crucial for hydrogen detection by In<sub>2</sub>O<sub>3</sub> sensor. The activation energies are calculated using two mechanisms involving the formation of both an adsorbed water molecule and hydroxyl groups on the In<sub>2</sub>O<sub>3</sub>(011) surface. One hydroxyl group is formed due to the bonding of OH with the surface metal atom, and the other due to the bonding of hydrogen with oxygen of the lattice. Both reactions are characterized by the presence of a potential barrier and are exothermic. The activation energies of the two reactions are calculated by the climbing-image nudged elastic band method to be 0.99 eV and 0.98 eV. The results of the calculations are compared with available experimental data. It is also shown that the presence of a surface neutral oxygen vacancy leads to the formation of a vacancy state below the Fermi level, and the electron density is concentrated on the fourfold coordinated indium atom.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141649"},"PeriodicalIF":2.8,"publicationDate":"2024-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328210","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
Manipulating the electronic and spintronic properties in PtS2/MoTe2 heterostructure with strain 利用应变操纵 PtS2/MoTe2 异质结构的电子和自旋电子特性
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-20 DOI: 10.1016/j.cplett.2024.141648
Congming Ke , Zhiqiang Li , Yiao Pang , Guoqin Huang , Jian Guo , Yaping Wu
{"title":"Manipulating the electronic and spintronic properties in PtS2/MoTe2 heterostructure with strain","authors":"Congming Ke ,&nbsp;Zhiqiang Li ,&nbsp;Yiao Pang ,&nbsp;Guoqin Huang ,&nbsp;Jian Guo ,&nbsp;Yaping Wu","doi":"10.1016/j.cplett.2024.141648","DOIUrl":"10.1016/j.cplett.2024.141648","url":null,"abstract":"<div><div>In this work, the strain engineering on the electronic and spintronic properties of PtS<sub>2</sub>/MoTe<sub>2</sub> heterostructure is investigated by first-principle calculations. Based on the energy minimum principle, the most stable configuration of the PtS<sub>2</sub>/MoTe<sub>2</sub> heterostructure is recognized. The mechanisms for the evolution of the band structures under different strains are analyzed by the atomic orbital projected band structures. Furthermore, a Rashba type spin texture of PtS<sub>2</sub>/MoTe<sub>2</sub> heterostructure is predicted, with a formation mechanism revealed through atomic orbital projected spin textures. The strain tunable electronic and spintronic properties of PtS<sub>2</sub>/MoTe<sub>2</sub> heterostructure hold great promise in applications of spintronics and nanoelectronics.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141648"},"PeriodicalIF":2.8,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322188","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
Uncovering the dependence of the optical properties of the Au18 nanocluster on the orientation of the oriented external electric field 揭示 Au18 纳米团簇的光学特性与定向外电场方向的关系
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-19 DOI: 10.1016/j.cplett.2024.141645
Dekang Li , Jing Chen , Shi-Bo Cheng
{"title":"Uncovering the dependence of the optical properties of the Au18 nanocluster on the orientation of the oriented external electric field","authors":"Dekang Li ,&nbsp;Jing Chen ,&nbsp;Shi-Bo Cheng","doi":"10.1016/j.cplett.2024.141645","DOIUrl":"10.1016/j.cplett.2024.141645","url":null,"abstract":"<div><div>We theoretically demonstrated that the oriented external electric field (OEEF) along the + x direction could precisely and continuously broaden the optical absorption range of an experimentally synthesized Au<sub>18</sub> cluster from the visible region to the near infrared (NIR), and significantly enhance its second-order NLO property (∼2090.910 times). By analyzing the excited states and first hyperpolarizability anisotropy, it was observed that the optimal direction for OEEF should align with the axis that exhibits the largest dipole moment. Our work aims to offer a reference for determining the most effective orientation when modulating the optical characteristics of Au NCs through OEEF.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141645"},"PeriodicalIF":2.8,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142314628","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
First principles study on the dielectric and infrared properties of single crystal Al3BC3 单晶 Al3BC3 介电和红外特性的第一性原理研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-19 DOI: 10.1016/j.cplett.2024.141635
Yala Su , Yan Wang , Nan Zhou
{"title":"First principles study on the dielectric and infrared properties of single crystal Al3BC3","authors":"Yala Su ,&nbsp;Yan Wang ,&nbsp;Nan Zhou","doi":"10.1016/j.cplett.2024.141635","DOIUrl":"10.1016/j.cplett.2024.141635","url":null,"abstract":"<div><p>The dielectric and infrared vibrational properties of single crystal Al<sub>3</sub>BC<sub>3</sub> were computed using density functional perturbation theory. Utilizing a group theory approach, the frequencies and vibrational modes of all the infrared active modes at the Brillouin zone center were determined. The study explored the dielectric function, infrared reflectivity, and Born effective charge of Al<sub>3</sub>BC<sub>3</sub> in directions both parallel and perpendicular to the <em>c</em>-axis. The analysis of the Born effective charge confirmed the existence of strong covalent bonds between B and C, as well as ionic bonds between Al and C in Al<sub>3</sub>BC<sub>3</sub> ceramics.</p></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141635"},"PeriodicalIF":2.8,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270444","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
Optimal density functional theory to predict electron affinities of polycyclic aromatic hydrocarbon molecules 预测多环芳烃分子电子亲和性的最佳密度泛函理论
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-19 DOI: 10.1016/j.cplett.2024.141646
Jinmin Lee, Kyubin Lee, Minhyeok Noh, Sang Hak Lee
{"title":"Optimal density functional theory to predict electron affinities of polycyclic aromatic hydrocarbon molecules","authors":"Jinmin Lee,&nbsp;Kyubin Lee,&nbsp;Minhyeok Noh,&nbsp;Sang Hak Lee","doi":"10.1016/j.cplett.2024.141646","DOIUrl":"10.1016/j.cplett.2024.141646","url":null,"abstract":"<div><p>Polycyclic aromatic hydrocarbons (PAH) molecules serve as fundamental building blocks in the formation of graphene, a highly versatile material with diverse applications. Understanding the electrical properties of PAH molecules is pivotal in defining the conductivity of graphene, as the latter’s conductive behavior is inherently linked to its molecular structure. Electron affinity (EA) stands out as a crucial parameter in assessing the electrical characteristics of PAH molecules. However, the experimental determination of EA entails significant costs, prompting researchers to turn to computational methods for estimation. Despite advancements in computational resources and theoretical techniques, particularly within density functional theory (DFT), the optimal method for estimating EA remains unclear. In this study, we systematically evaluate various functionals and basis sets to determine the most accurate approach for estimating the electron affinity of PAH molecules.</p></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141646"},"PeriodicalIF":2.8,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270441","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
Photophysical properties of fisetin embedded in polymer matrix modulated by both bulk polarity and non-bonding interactions 聚合物基质中嵌入的鱼腥草素的光物理特性受体极性和非键相互作用的调节
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-18 DOI: 10.1016/j.cplett.2024.141636
Yan Liu , Yan Ding , Yongchun Tan , Jian Luo
{"title":"Photophysical properties of fisetin embedded in polymer matrix modulated by both bulk polarity and non-bonding interactions","authors":"Yan Liu ,&nbsp;Yan Ding ,&nbsp;Yongchun Tan ,&nbsp;Jian Luo","doi":"10.1016/j.cplett.2024.141636","DOIUrl":"10.1016/j.cplett.2024.141636","url":null,"abstract":"<div><p>Slow solvation dynamics and abundant non-bonding interactions in polymer matrix can modulate photophysical properties of guest chromophores. In this work, we used fisetin as a fluorescent probe to explore the microenvironment in poly vinyl alcohol (PVA) matrix and its effect on excited-state proton transfer (ESPT). Compared to in PVA solution, fluorescence of fisetin in PVA film is largely enhanced and ESPT barrier is increased. Both bulk polarity of PVA film and site-specific intermolecular hydrogen bonding between water and fisetin were determined to contribute to anomalous absorption and emission properties absent in solutions.</p></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141636"},"PeriodicalIF":2.8,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270443","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
Quantum computations on a new neural network potential for the proton-bound noble-gas Ar2H+ complex: Isotopic effects 质子结合惰性气体 Ar2H+ 复合物新神经网络势的量子计算：同位素效应
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-18 DOI: 10.1016/j.cplett.2024.141641
María Judit Montes de Oca-Estévez , Álvaro Valdés , Debasish Koner , Tomás González-Lezana , Rita Prosmiti
{"title":"Quantum computations on a new neural network potential for the proton-bound noble-gas Ar2H+ complex: Isotopic effects","authors":"María Judit Montes de Oca-Estévez ,&nbsp;Álvaro Valdés ,&nbsp;Debasish Koner ,&nbsp;Tomás González-Lezana ,&nbsp;Rita Prosmiti","doi":"10.1016/j.cplett.2024.141641","DOIUrl":"10.1016/j.cplett.2024.141641","url":null,"abstract":"<div><p>High-quality data-driven potentials were developed aiming to predict rovibrational traits and analyze the influence of the isotopic substitution on the molecular spectroscopic properties of Ar<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>H<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>. Neural networks machine-learning approaches trained on CCSD(T)/CBS datasets were implemented. Our full-dimensional quantum MCTDH results were discussed in comparison with experimental data in gas phase and solid matrix environments, as well as against theoretical estimates available. The new data indicate that both fundamental and progression bands are dominantly driven by the strength and shape of the underlying interactions. Our simulations could enable the spectroscopic characterization of these species, assisting investigations for their astrophysical observation.</p></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141641"},"PeriodicalIF":2.8,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0009261424005839/pdfft?md5=6de007db00107fa4c16e8c22a81bba27&pid=1-s2.0-S0009261424005839-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270440","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
Electric field induced dissociation of a confined hydrogen molecule 电场诱导密闭氢分子解离
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-09-16 DOI: 10.1016/j.cplett.2024.141643
Gaia Micca Longo , Savino Longo
{"title":"Electric field induced dissociation of a confined hydrogen molecule","authors":"Gaia Micca Longo ,&nbsp;Savino Longo","doi":"10.1016/j.cplett.2024.141643","DOIUrl":"10.1016/j.cplett.2024.141643","url":null,"abstract":"<div><p>The effect of a static electric field ionization on the neutral hydrogen molecule H<sub>2</sub> confined in a spherical potential well is studied, as a simple model for the chemical activation of molecular species in a medium. Quantum diffusion Monte Carlo is employed with complete account of electron correlation. Field-induced ionization and dissociation are discussed, for different values of the confinement radius and electric field strength. This study allows to highlight the mechanism of electric field initiation of chemical reactions in fluids at different pressures, without the details of a specific chemical environment.</p></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"856 ","pages":"Article 141643"},"PeriodicalIF":2.8,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0009261424005852/pdfft?md5=77ab869a2d8c191af25334f56d714302&pid=1-s2.0-S0009261424005852-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142270442","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
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