The Journal of chemical physics最新文献

Memory formation. 记忆的形成。

The Journal of chemical physics Pub Date : 2023-06-05 DOI: 10.1007/978-3-540-29807-6_4344

S. Nagel, Srikanth Sastry, Z. Zeravcic, M. Muthukumar

引用次数: 9

PANNA 2.0: Efficient neural network interatomic potentials and new architectures PANNA 2.0:高效神经网络原子间势和新架构

The Journal of chemical physics Pub Date : 2023-05-19 DOI: 10.48550/arXiv.2305.11805

F. Pellegrini, Ruggero Lot, Yusuf Shaidu, E. Küçükbenli

引用次数: 1

Stress and heat flux via automatic differentiation 应力和热通量通过自动分化

The Journal of chemical physics Pub Date : 2023-05-02 DOI: 10.48550/arXiv.2305.01401

Marcel F. Langer, J. Frank, Florian Knoop

引用次数: 1

Near-infrared absorption of fused core-modified expanded porphyrins for dye-sensitized solar cells. 染料敏化太阳能电池中熔融核修饰膨胀卟啉的近红外吸收。

The Journal of chemical physics Pub Date : 2023-04-24 DOI: 10.2139/ssrn.4347432

M. I. Menéndez, Nicolás Montenegro-Pohlhammer, Ricardo Pino‐Rios, Rodrigo Urzúa-Leiva, Simone Morales-Lovera, Merlys Borges-Martínez, Kevin Granados-Tavera, R. López, G. Cárdenas-Jirón

{"title":"Near-infrared absorption of fused core-modified expanded porphyrins for dye-sensitized solar cells.","authors":"M. I. Menéndez, Nicolás Montenegro-Pohlhammer, Ricardo Pino‐Rios, Rodrigo Urzúa-Leiva, Simone Morales-Lovera, Merlys Borges-Martínez, Kevin Granados-Tavera, R. López, G. Cárdenas-Jirón","doi":"10.2139/ssrn.4347432","DOIUrl":"https://doi.org/10.2139/ssrn.4347432","url":null,"abstract":"Photophysical, photovoltaic, and charge transport properties of fused core-modified expanded porphyrins containing two pyrroles, one dithienothiophene (DTT) unit, and 1-4 thiophenes (1-4) were inspected by using density functional theory (DFT) and time-dependent DFT. Compounds 1-3 have been investigated experimentally before, but 4 is a theoretical proposal whose photophysical features match those extrapolated from 1 to 3. They exhibit absorption in the range of 700-970 nm for their Q bands and 500-645 nm for their Soret bands. The rise of thiophene rings placed in front of the DTT unit in the expanded porphyrin ring causes a bathochromic shift of the longest absorption wavelength, leading to near-infrared absorptions, which represent 49% of the solar energy. All the systems show a thermodynamically favorable process for the electron injection from the dye to TiO2 and adsorption on a finite TiO2 model. The electron regeneration of the dye is only thermodynamically feasible for the smallest expanded porphyrins 1 and 2 when I-/I3- electrolyte is used. The charge transport study shows that for voltages lower than 0.4 V, junctions featuring pentaphyrin 1 and octaphyrin 4 are more conductive than those containing hexaphyrin 2 or heptaphyrin 3. The results showed that the four fused core-modified expanded porphyrins investigated are potential dyes for applications in dye-sensitized solar cells, mainly pentaphyrin 1 and hexaphyrin 2. Moreover, increasing the number of thiophene rings in the macrocycle proved fruitful in favoring absorption in the near-infrared region, which is highly desired for dye-sensitized solar cells.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"585 ","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132914579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Neural Network Predicts Ion Concentration Profiles under Nanoconfinement 神经网络预测纳米约束下离子浓度分布

The Journal of chemical physics Pub Date : 2023-04-10 DOI: 10.48550/arXiv.2304.04896

Zhonglin Cao, Yuyang Wang, Cooper Lorsung, A. Farimani

{"title":"Neural Network Predicts Ion Concentration Profiles under Nanoconfinement","authors":"Zhonglin Cao, Yuyang Wang, Cooper Lorsung, A. Farimani","doi":"10.48550/arXiv.2304.04896","DOIUrl":"https://doi.org/10.48550/arXiv.2304.04896","url":null,"abstract":"Modeling the ion concentration profile in nanochannel plays an important role in understanding the electrical double layer and electro-osmotic flow. Due to the non-negligible surface interaction and the effect of discrete solvent molecules, molecular dynamics (MD) simulation is often used as an essential tool to study the behavior of ions under nanoconfinement. Despite the accuracy of MD simulation in modeling nanoconfinement systems, it is computationally expensive. In this work, we propose neural network to predict ion concentration profiles in nanochannels with different configurations, including channel widths, ion molarity, and ion types. By modeling the ion concentration profile as a probability distribution, our neural network can serve as a much faster surrogate model for MD simulation with high accuracy. We further demonstrate the superior prediction accuracy of neural network over XGBoost. Finally, we demonstrated that neural network is flexible in predicting ion concentration profiles with different bin sizes. Overall, our deep learning model is a fast, flexible, and accurate surrogate model to predict ion concentration profiles in nanoconfinement.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"18 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128426881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Vertical-MXene based micro-supercapacitors with thickness-independent capacitance. 具有厚度无关电容的垂直mxene微型超级电容器。

The Journal of chemical physics Pub Date : 2023-02-21 DOI: 10.2139/ssrn.4211509

Haichao Huang, Yanting Xie, Da Xiong, Ningjun Chen, Xiang Chu, Xinglin Jiang, Haitao Zhang, Weiqing Yang

{"title":"Vertical-MXene based micro-supercapacitors with thickness-independent capacitance.","authors":"Haichao Huang, Yanting Xie, Da Xiong, Ningjun Chen, Xiang Chu, Xinglin Jiang, Haitao Zhang, Weiqing Yang","doi":"10.2139/ssrn.4211509","DOIUrl":"https://doi.org/10.2139/ssrn.4211509","url":null,"abstract":"MXenes have shown great potential as an emerging two-dimensional (2D) material for micro-supercapacitors (MSCs) due to their high conductivity, rich surface chemistry, and high capacity. However, MXene sheets inherently tend to lay flat on the substrate during film formation to assemble into compact stacked structures, which hinders ion accessibility and prolongs ion transport paths, leading to highly dependent electrochemical properties on the thickness of the film. Here, we demonstrate a vertically aligned Ti3C2Tx MXene based micro-supercapacitor with an excellent electrochemical performance by a liquid nitrogen-assisted freeze-drying method. The vertical arrangement of the 2D MXene sheets allows for directional ion transport, enabling the vertical-MXene based MSCs to exhibit thickness-independent electrochemical properties even in thick films. In addition, the MSCs displayed a high areal capacitance of 87 mF cm-2 at 10 mV s-1 along with an excellent stability of ∼87.4% after 10 000 charge-discharge cycles. Furthermore, the vertical-MXene approach proposed here is scalable and can be extended to other systems involving directional transport.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"9 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124277945","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Insight into the photocatalytic and photothermal effect in plasmon-enhanced water oxidation property of AuTNP@MnOx core-shell nanoconstruct 等离子体增强AuTNP@MnOx核壳纳米结构水氧化性能的光催化和光热效应研究

The Journal of chemical physics Pub Date : 2022-09-08 DOI: 10.1063/5.0101743

Diptiranjan Paital, Tarun Bansal, Tannu Kaushik, Gayatri Joshi, S. Sett, Saumyakanti Khatua

{"title":"Insight into the photocatalytic and photothermal effect in plasmon-enhanced water oxidation property of AuTNP@MnOx core-shell nanoconstruct","authors":"Diptiranjan Paital, Tarun Bansal, Tannu Kaushik, Gayatri Joshi, S. Sett, Saumyakanti Khatua","doi":"10.1063/5.0101743","DOIUrl":"https://doi.org/10.1063/5.0101743","url":null,"abstract":"Development of robust and efficient photocatalytic constructs for boosting the water oxidation reaction (WOR) is needed for establishing a sunlight-driven renewable energy infrastructure. Here we synthesized plasmonic core-shell nanoconstructs consisting of triangular gold nanoprism (Au-TNP) core with mixed manganese oxide (MnOx) shell for photoelectrocatalytic WOR. These constructs show electrocatalytic WOR with low onset overpotential requirement of 270 mV at pH 10.5. Photoexcitation showed further enhancement of their catalytic activity resulting in ~15% decrease of the onset overpotential requirement along with the generation of photocurrent density of up to 300 µA/cm2. We showed that such light-driven enhancement of AuTNP@MnOx dyad's catalytic activity includes contributions from both photocatalytic (hot carriers driven) and photothermal effects with photothermal effect playing the major role for wavelength between 532 nm and 808 nm. The contribution from the photocatalytic effect is appreciable only for high-energy excitations near the interband region, while the photothermal effect largely dominates for lower energy excitations near the LSPR wavelengths of the dyad.","PeriodicalId":446961,"journal":{"name":"The Journal of chemical physics","volume":"25 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130580894","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression 基于核加高斯过程回归的开壳和多参考系统的分子轨道机器学习

The Journal of chemical physics Pub Date : 2022-07-17 DOI: 10.48550/arXiv.2207.08317

Lixue Cheng, Jiace Sun, J. E. Deustua, V. Bhethanabotla, Thomas F. Miller

引用次数: 4

Erratum: "Molecular dynamics simulation of electric-field-induced self-assembly of diblock copolymers" [J. Chem. Phys. 144, 234901 (2016)]. 更正:“电场诱导的二嵌段共聚物自组装的分子动力学模拟”[J]。化学。物理学报，2014,23 (2016)[j]。

The Journal of chemical physics Pub Date : 2022-06-14 DOI: 10.1063/5.0098744

Qiuzhi Zhang, Rui Xu, Di Kan, Xuehao He

引用次数: 0

Erratum: "A stochastic approach to unitary coupled cluster" [J. Chem. Phys. 153, 214106 (2020)]. 修正:“一个随机方法的单位耦合簇”[J]。化学。物理学报，2014,39(5):1145 - 1145。

The Journal of chemical physics Pub Date : 2022-06-14 DOI: 10.1063/5.0098911

Maria-Andreea Filip, A. Thom

引用次数: 0