基于迁移学习的原子力显微镜成像恢复方法

受限于探针针尖结构尺寸,用原子力显微镜进行微纳测量时会产生图像边缘失真.提出了一种基于迁移学习的原子力显微镜成像恢复方法,通过迁移学习训练源模型和靶模型实现一维栅格成像恢复.该方法采用数学形态法中的腐蚀算法生成栅格点云数据,通过U-Net网络源模型从点云中提取针尖卷积效应的特征向量,将权重参数迁移至U-Net网络靶模型,靶模型在自适应正则化方法下进行监督学习.实验结果表明,该方法能有效恢复一维栅格的原子力显微镜测量图像,提高横向分辨力,可用于纳米栅格的线宽检测上.     

Computational Study on the Charge Transport and Optical Spectra of Anthracene Derivatives in Aggregates

A recent experiment [Angew. Chem. Int. Ed. 2017 , 56, 722–727] found that a (1 : 9) blend film of two anthracene derivatives, 2-fluorenyl-2-anthracene ( FlAnt ) and 2-anthryl-2-anthracence ( 2 A ), exhibit both efficient white light emission and high hole mobility, thus promising for organic light-emitting transistors (OLETs). Employing quantum chemistry at the polarizable continuum model (PCM) and the quantum mechanics/molecular mechanics (QM/MM) levels, we investigated the excited-state structures, optical spectra, band structure and the carrier mobility for FlAnt and 2 A from solution to aggregate phases. We suggest using the ratio of intermolecular excitonic coupling J and intramolecular excited state relaxation energy E to judge the bathochromic shift in optical emission in aggregates. For FlAnt , ρ=J/E is calculated to be less than 0.17, a critical value we identified earlier, and the spectra in solution and aggregate phases present quite similar features (blue emission). However, ρ is ∼0.5 for 2 A systems, and the calculated emission in the aggregate phase exhibits a remarkable bathochromic shift. In addition, the 0–0 emission is strongly suppressed in the herringbone stacking. These observations justify the experimental findings that (i) 2 A is blue emissive in solution but yellow-green in the aggregate phase, whereas FlAnt is always blue, and (ii) the blend of them show white emission. By using the “quantum nuclear tunneling” model we proposed earlier, we found the hole mobility for FlAnt and 2 A are 0.5 and 4.2 cm² V⁻¹ s⁻¹, respectively, indicating both are good hole transport materials.     

超临界水中硫酸钠结晶动力学的分子动力学模拟

在超临界水反应器中，硫酸钠是易造成堵塞的一种常见无机盐，研究其结晶动力学对于防盐沉积反应器的设计具有重要意义.本文采用LAMMPS分子动力学模拟软件研究硫酸钠在超临界水中的微观结晶过程，其中水分子采用SPC/E模型，离子-离子、离子-水分子相互作用采用Coulumb和Lennard-Jones联合势能函数.结果表明：水对离子的静电屏蔽作用随温度升高而增强、随密度减小而减弱；增大超临界水的温度和密度有利于离子扩散，进而促进离子相互碰撞、成核；在模拟的超临界水参数范围内，其成核速率的数量级为10²⁹cm^-3·s^-1，生长速率为(19.8~25.8) m·s^-1.     

Collective sustained oscillations in excitable small-world networks: the moderate fundamental loop or the minimum Winfree loop?

Nonlinear Dynamics - The problem of self-sustained oscillations in excitable complex networks is the central issue under investigation, among which the exploration of the key factors in determining...     

High Ethylene Selectivity in Methanol‐to‐Olefin (MTO) Reaction over MOR‐Zeolite Nanosheets

Precisely controlled crystal growth endows zeolites with special textural and catalytic properties. A nanosheet mordenite zeolite with a thickness of ca. 11 nm, named as MOR‐NS, has been prepared using a well‐designed gemini‐type amphiphilic surfactant as bifunctional structure‐directing agent (SDA). Its benzyl diquarternary ammonium cations structurally directed the formation of MOR topology, whereas the long and hydrophobic hexadecyl tailing group prevented the extensive crystal growth along b axis. This kind of orientated crystallization took place through the inorganic–organic interaction between silica species and SDA molecules present in the whole process. The thin MOR nanosheets, with highly exposed (010) planes and 8‐membered ring (MR) windows, exhibited a much improved ethylene selectivity (42.1 %) for methanol‐to‐olefin (MTO) reactions when compared with conventional bulk MOR crystals (3.3 %).     

Ti0.33WO3电子结构和太阳辐射屏蔽性能第一性原理研究

节能减排已成为当今社会发展的主题,对节约能源、提高太阳能的高效综合利用的新型窗用透明隔热材料的理论设计和研究尤其重要.本文采用基于密度泛函理论的计算方法,研究了六方相三氧化钨Ti掺杂前、后的晶格参数、电子能带结构、形成能和光学性质.研究结果表明,Ti掺杂后晶格体积增大,系统能量降为负值,体系具有更好的稳定性;掺杂后电子能带结构发生很大的变化,但材料仍保持n型电导率;随之,其光学性质也发生改变,掺杂前h-WO3无近红外吸收性能,掺杂后的Ti0.33WO3具有很强的近红外吸收性能.在此基础上研究了Ti掺杂h-WO3前、后的太阳辐射屏蔽性能,掺杂前无太阳辐射屏蔽性能;掺杂后的Ti0.33WO3薄膜具有可见光高透明、近红外屏蔽的性能.计算结果为Ti掺杂h-WO3在窗用透明隔热材料方面的研究提供了理论依据.     

Robust fixed-time attitude stabilization control of flexible spacecraft with actuator uncertainty

Nonlinear Dynamics - A robust fixed-time control framework is presented to stabilize flexible spacecraft’s attitude system with external disturbance, uncertain parameters of inertia, and...     

The Entanglement Properties in the Coupled-Cavity System with the Detuning between an Atom and Cavity Field

We consider the situation that two atomic ensembles are separately trapped in coupled single-mode cavities, and each atom non-resonantly interacts with cavity field via a one-photon hopping. By employing the negativity measure of entanglement, we investigate the temporal evolution of entanglements between the cavities as well as between the cavity and atomic ensemble. By means of the numerical calculations, we discuss the influences of the number of atoms in an atomic ensemble and the detuning on the entanglement. The results show that as the number of atoms increases, the entanglement between the cavities is strengthened, contrary the entanglement between atomic ensemble and cavity is weakened. On the other hand, as the detuning increases, the entanglement between the cavities is weakened, contrary the entanglement between atomic ensemble and cavity is strengthened.

     

Forecast analysis of the epidemics trend of COVID-19 in the USA by a generalized fractional-order SEIR model

Nonlinear Dynamics - In this paper, a generalized fractional-order SEIR model is proposed, denoted by SEIQRP model, which divided the population into susceptible, exposed, infectious, quarantined,...