Journal of Chemical Physics最新文献_第3页

Effect of Zn-substitution on magnetic structure of cobalt ferrite nanoparticles. 锌替代对钴铁氧体纳米粒子磁性结构的影响

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2024-09-28 DOI: 10.1063/5.0226884

Sonja Jovanović, Nader Yaacoub, Sawssen Slimani, Marjeta Maček Kržmanc, Marija Vukomanović, Matjaž Spreitzer, Davide Peddis, Alexander Omelyanchik

引用次数: 0

Photoluminescence decay of mobile carriers influenced by imperfect quenching at particle surfaces with subdiffusive spread. 移动载流子的光致发光衰减受亚扩散粒子表面不完全淬火的影响。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2024-09-28 DOI: 10.1063/5.0226352

Ryuzi Katoh, Kazuhiko Seki

引用次数: 0

Observation of halogen-like behavior of gold in fluorinated bimetallic CoAuF1-2- and CuAuF1-2- clusters: Anion photoelectron spectroscopy and density functional theory. 观察氟化双金属 CoAuF1-2- 和 CuAuF1-2- 簇中金的卤素样行为：阴离子光电子能谱和密度泛函理论。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2024-09-28 DOI: 10.1063/5.0224002

Zhen-Chao Long, Aaron Shah, Huta Banjade, Kai-Wen Liu, Hong-Guang Xu, Weijun Zheng, Puru Jena

{"title":"Observation of halogen-like behavior of gold in fluorinated bimetallic CoAuF1-2- and CuAuF1-2- clusters: Anion photoelectron spectroscopy and density functional theory.","authors":"Zhen-Chao Long, Aaron Shah, Huta Banjade, Kai-Wen Liu, Hong-Guang Xu, Weijun Zheng, Puru Jena","doi":"10.1063/5.0224002","DOIUrl":"https://doi.org/10.1063/5.0224002","url":null,"abstract":"Using size-selected anion photoelectron spectroscopy and density functional theory, we investigated the structures and properties of fluorinated bimetallic clusters CoAuF1-2- and CuAuF1-2- and their neutrals. Both experimental and theoretical results show that in these cluster anions, Au behaves like a halogen atom. For example, the measured vertical detachment energies (VDEs) of CoAuF- (2.00 ± 0.08 eV) and CuAuF- (3.8 ± 0.1 eV) are close to those of CoF2- (2.12 ± 0.08 eV) and CuF2- (3.58 ± 0.08 eV), respectively. The theoretical results show that the geometries and electronic structures of CoAuF- and CuAuF- are similar to those of CoF2- and CuF2-. The natural population analysis and natural electron configuration analyses further confirm that the electronic properties of Au in MAuF- (M = Co, Cu) mimic those of MF2-. In addition, the electron localization function analyses show that the M-Au chemical bonds are similar to the corresponding M-F chemical bonds, providing evidence for the ionic nature of the interactions. When a second F atom is attached to the CoAuF- and CuAuF- clusters, the VDEs of the resulting CoAuF2- and CuAuF2- are 4.38 ± 0.08 eV and 3.71 ± 0.08 eV, respectively, indicating their superhalogen character as these values are higher than those of halogen anions. The results may be useful for understanding the properties of gold at the nanoscale that play an important role in catalysis and nanotechnology.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142347515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

The impact of mechanical strain on magnetic and structural properties of 2D materials: A Monte Carlo study. 机械应变对二维材料磁性和结构特性的影响：蒙特卡罗研究

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2024-09-28 DOI: 10.1063/5.0227208

Aytac Celik

{"title":"The impact of mechanical strain on magnetic and structural properties of 2D materials: A Monte Carlo study.","authors":"Aytac Celik","doi":"10.1063/5.0227208","DOIUrl":"https://doi.org/10.1063/5.0227208","url":null,"abstract":"The inherent flexibility of two-dimensional (2D) materials allows for efficient manipulation of their physical properties through strain application, which is essential for the development of advanced nanoscale devices. This study aimed to understand the impact of mechanical strain on the magnetic properties of two-dimensional (2D) materials using Monte Carlo simulations. The effects of several strain states on the magnetic properties were investigated using the Lennard-Jones potential and bond length-dependent exchange interactions. The key parameters analyzed include the Lindemann coefficient, radial distribution function, and magnetization in relation to temperature and magnetic field. The results indicate that applying biaxial tensile strain generally reduces the critical temperature (Tc). In contrast, the biaxial compressive strain increased Tc within the elastic range, but decreased at higher strain levels. Both compressive and tensile strains significantly influence the ferromagnetic properties and structural ordering, as evidenced by magnetization hysteresis. Notably, pure shear strain did not induce disorder, leaving the magnetization unaffected. In addition, our findings suggest the potential of domain-formation mechanisms. This study provides comprehensive insights into the influence of mechanical strain on the magnetic behavior and structural integrity of 2D materials, offering valuable guidance for future research and advanced material design applications.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142347522","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Elucidating the link between binding statistics and Shannon information in biological networks. 阐明生物网络中结合统计与香农信息之间的联系

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2024-09-28 DOI: 10.1063/5.0226904

Kinshuk Banerjee, Biswajit Das

{"title":"Elucidating the link between binding statistics and Shannon information in biological networks.","authors":"Kinshuk Banerjee, Biswajit Das","doi":"10.1063/5.0226904","DOIUrl":"https://doi.org/10.1063/5.0226904","url":null,"abstract":"The response of a biological network to ligand binding is of crucial importance for regulatory control in various cellular biophysical processes that is achieved with information transmission through the different ligand-bound states of such networks. In this work, we address a vital issue regarding the link between the information content of such network states and the experimentally measurable binding statistics. Several fundamental networks of cooperative ligand binding, with the bound states being adjacent in time only and in both space and time, are considered for this purpose using the chemical master equation approach. To express the binding characteristics in the language of information, a quantity denoted as differential information index is employed based on the Shannon information. The index, determined for the whole network, follows a linear relationship with (logarithmic) ligand concentration with a slope equal to the size of the system. On the other hand, the variation of Shannon information associated with the individual network states and the logarithmic sensitivity of its slope are shown to have generic forms related to the average binding number and variance, respectively, the latter yielding the Hill slope, the phenomenological measure of cooperativity. Furthermore, the variation of Shannon information entropy, the average of Shannon information, is also shown to be related to the average binding.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142347499","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 molecular structures of α-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy. 通过基于机器学习的计算振动光谱揭示 α-Al2O3(0001)- 水界面的分子结构。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2024-09-28 DOI: 10.1063/5.0230101

Xianglong Du, Weizhi Shao, Chenglong Bao, Linfeng Zhang, Jun Cheng, Fujie Tang

{"title":"Revealing the molecular structures of α-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy.","authors":"Xianglong Du, Weizhi Shao, Chenglong Bao, Linfeng Zhang, Jun Cheng, Fujie Tang","doi":"10.1063/5.0230101","DOIUrl":"10.1063/5.0230101","url":null,"abstract":"Solid-water interfaces are crucial to many physical and chemical processes and are extensively studied using surface-specific sum-frequency generation (SFG) spectroscopy. To establish clear correlations between specific spectral signatures and distinct interfacial water structures, theoretical calculations using molecular dynamics (MD) simulations are required. These MD simulations typically need relatively long trajectories (a few nanoseconds) to achieve reliable SFG response function calculations via the dipole moment-polarizability time correlation function. However, the requirement for long trajectories limits the use of computationally expensive techniques, such as ab initio MD (AIMD) simulations, particularly for complex solid-water interfaces. In this work, we present a pathway for calculating vibrational spectra (IR, Raman, and SFG) of solid-water interfaces using machine learning (ML)-accelerated methods. We employ both the dipole moment-polarizability correlation function and the surface-specific velocity-velocity correlation function approaches to calculate SFG spectra. Our results demonstrate the successful acceleration of AIMD simulations and the calculation of SFG spectra using ML methods. This advancement provides an opportunity to calculate SFG spectra for complicated solid-water systems more rapidly and at a lower computational cost with the aid of ML.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142307790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

The interplay of shape and catalyst distribution in the yield of compressible flow microreactors. 形状和催化剂分布在可压缩流动微反应器产量中的相互作用。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2024-09-28 DOI: 10.1063/5.0231360

G C Antunes, M Jiménez-Sánchez, P Malgaretti, J Bachmann, J Harting

引用次数: 0

Unifying methods for optimal control in non-Markovian quantum systems via process tensors. 通过过程张量实现非马尔可夫量子系统最优控制的统一方法。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2024-09-28 DOI: 10.1063/5.0226031

Carlos Ortega-Taberner, Eoin O'Neill, Eoin Butler, Gerald E Fux, P R Eastham

引用次数: 0

Shape-dependent oxidation rates of nano-structured silver particles. 纳米结构银粒子的氧化率与形状有关。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2024-09-28 DOI: 10.1063/5.0227329

Diego Chaparro, Eirini Goudeli

{"title":"Shape-dependent oxidation rates of nano-structured silver particles.","authors":"Diego Chaparro, Eirini Goudeli","doi":"10.1063/5.0227329","DOIUrl":"https://doi.org/10.1063/5.0227329","url":null,"abstract":"Reactive molecular dynamics is used to investigate the oxidation of anisotropic silver nanoparticles (nano-Ag) of various shapes, including sphere, cube, disk, cylinder, triangle, and pyramid. The effect of the nano-Ag initial morphology on their stability and composition during oxidation is quantified. Surface oxidation at 600 K leads to the formation of a core-shell structure for all nano-Ag shapes. The surface composition of facet orientations of pristine nano-Ag can be correlated with particle stability due to their different surface energies and oxygen reactivity. In particular, pyramid and triangular nano-Ag, having a high surface fraction of (110) facets, are more prone to morphological changes upon oxidation and loss of their crystallinity, compared to nanospheres and nanocubes, which exhibit the highest stability among all shapes, attributed to the large fraction of highly coordinated atoms. Spherical and cubic nano-Ag oxidize faster, owing to their large surface fractions of (100) and (111) facets, which are more reactive than (110) ones. Understanding the effect of surface crystal structure and shape of anisotropic nano-Ag can improve the design of superior metal oxide nanomaterials with desired characteristics.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142347518","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Active Brownian information engine: Self-propulsion induced colossal performance. 主动式布朗信息引擎：自我推进诱发巨大性能。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2024-09-28 DOI: 10.1063/5.0229087

Rafna Rafeek, Debasish Mondal

{"title":"Active Brownian information engine: Self-propulsion induced colossal performance.","authors":"Rafna Rafeek, Debasish Mondal","doi":"10.1063/5.0229087","DOIUrl":"https://doi.org/10.1063/5.0229087","url":null,"abstract":"The information engine is a feedback mechanism that extorts work from a single heat bath using the mutual information earned during the measurement. We consider an overdamped active Ornstein-Uhlenbeck particle trapped in a 1D harmonic oscillator. The particle experiences fluctuations from an inherent thermal bath with a diffusion coefficient (D) and an active reservoir, with characteristic correlation time (τa) and strength (Da). We design a feedback-driven active Brownian information engine (ABIE) and analyze its best performance criteria. The optimal functioning criteria, the information gained during measurement, and the excess output work are reliant on the dispersion of the steady-state distribution of the particle's position. The extent of enhanced performance of such ABIE depends on the relative values of two underlying time scales of the process, namely, thermal relaxation time (τr) and the characteristic correlation time (τa). In the limit of τa/τr → 0, one can achieve the upper bound on colossal work extraction as ∼0.202γ(D+Da) (γ is the friction coefficient). The excess amount of extracted work reduces and converges to its passive counterpart (∼0.202γD) in the limit of τa/τr → high. Interestingly, when τa/τr = 1, half the upper bound of excess work is achieved irrespective of the strength of either reservoirs, thermal or active. Finally, we look into the average displacement of active Brownian particles in each feedback cycle, which surpasses its thermal analog due to the broader marginal probability distribution.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142347488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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