蒽与马来酸酐Diels-Alder反应的量化计算研究——介绍一个计算化学实验

蒽与马来酸酐的Diels-Alder反应是基础有机化学实验课程中普遍开展的一个经典实验。本文推荐蒽与马来酸酐Diels-Alder反应的计算化学实验,该实验采用Gaussian 16程序中的密度泛函方法对蒽和马来酸酐Diels-Alder反应的反应机理进行了研究。旨在通过本实验激发学生对有机化学和计算化学的兴趣,加深学生对化学学科的理解,提升学生在科研工作中学以致用的能力。

基于福井函数方法的芳杂环化合物亲电取代反应位点预测及图形可视化教学应用

基于福井函数方法,利用Gaussian和Multiwfn软件预测了常见芳杂环化合物及取代芳杂环化合物的亲电取代反应位点,使之以可视化图像形式展现并应用于基础有机化学的教学实践。

A lightweight symmetric image encryption cryptosystem in wavelet domain based on an improved sine map

In the era of big data,the number of images transmitted over the public channel increases exponentially.As a result,it is crucial to devise the efficient and highly secure encryption method to safeguard the sensitive image.In this paper,an improved sine map(ISM)possessing a larger chaotic region,more complex chaotic behavior and greater unpredictability is proposed and extensively tested.Drawing upon the strengths of ISM,we introduce a lightweight symmetric image encryption cryptosystem in wavelet domain(WDLIC).The WDLIC employs selective encryption to strike a satisfactory balance between security and speed.Initially,only the low-frequency-low-frequency component is chosen to encrypt utilizing classic permutation and diffusion.Then leveraging the statistical properties in wavelet domain,Gaussianization operation which opens the minds of encrypting image information in wavelet domain is first proposed and employed to all sub-bands.Simulations and theoretical analysis demonstrate the high speed and the remarkable effectiveness of WDLIC.

基于GA-BP神经网络模型城市河道水位预报研究

城市内河水位预报对城市内涝风险管理具有重要意义。传统数值模拟模型计算效率较低,且无法实时计算。针对以上问题,提出一种基于Gaussian函数改进BP神经网络的河道水位预报模型,解决了BP神经网络模型预报精度低、在误差平坦区收敛速度慢的问题。该方法利用Gaussian函数改进BP神经网络梯度下降算法,针对模型不同权重与阈值设定不同学习率,对各参数进行针对性优化,能够有效加速BP神经网络模型训练效率;针对模型在误差平坦区收敛速度慢的问题,通过Gaussian函数增大梯度下降算法在误差平坦区的学习率,控制梯度下降算法在误差较大时的学习率,能够有效加速BP神经网络模型在误差平坦区的收敛速度。以福州市晋安区6个河道水位测站为研究对象,构建GABP神经网络河道水位预报模型进行城市内河水位预报,并探讨不同降雨输入形式对河道水位预报精度的影响。结果表明:GA-BP神经网络能够有效提升BP神经网络在误差平坦区的收敛速度与模型预报精度,试验集预报纳什效率系数(NSE)均在0.8以上,能够将预报峰值水位相对误差控制在5%以内,其中降雨以小时降雨量形式输入能够将预报NSE提升至0.9以上。研究表明采用Gaussian函数改进BP神经网络模型能够有效提升模型预报精度,对提升城市河道水位预报具有重要意义。

基于Gaussian、ECOSAR模型的紫外/次氯酸体系降解含卤阻燃剂的产物预测与毒性评估

含卤阻燃剂广泛应用于各类电子产品的生产,难降解且具有生物毒性.在生产和使用过程中,部分含卤阻燃剂会残留在水体并排放到水环境造成累积污染,威胁水环境安全,亟需探寻有效的降解去毒方法.本研究通过Gaussian与ECOSAR模型预测了四氯双酚A(TCBPA)、四溴双酚A(TBBPA)、十溴二苯乙烷(DBDPE)等3种典型含卤阻燃剂在紫外/次氯酸(UV/Cl)体系中的光催氧化降解路径与产物毒性.结果表明,UV/Cl体系中的含氯自由基(RCS)与羟基自由基(·OH)易攻击阻燃剂分子结构上键能较低、Fukui指数较高的位点,促使C—Cl键、C—Br键、C—C键等因为受到攻击而断裂,进而降解阻燃剂.同时,利用ECOSAR模型评估发现降解产物的急性毒性LC_(50)-96 h均低于100 mg·L^(-1),佐证了UV/Cl体系对含卤阻燃剂降解的有效性,并降低其环境危害.因此,采用Gaussian计算、ECOSAR模型相结合的分析方法,能够更加便捷地预测阻燃剂降解路径与产物毒性特征,为深入揭示UV/Cl体系光催氧化降解含卤阻燃剂机理提供新思路.

基于地理加权回归模型的凉水自然保护区红松空间分布分析

依据凉水国家级自然保护区的671块随机样地的标准地调查数据及landsat9遥感影像,分别建立以最小二乘为基础的泊松回归(Poisson)模型、逻辑斯蒂回归(Logistic)模型和高斯回归(Gaussian)模型3种全局模型,以及以地理加权回归模型(GWR)为基础的地理加权泊松(GWPR)模型、地理加权逻辑斯蒂(GWLR)模型和地理加权高斯(GWGR)模型3种局部模型来预测凉水国家级自然保护区的天然红松分布情况。结果显示,对该地区天然红松分布影响最为显著的因子为坡度和海拔;通过对比全局模型和GWR模型的残差空间相关性发现,GWR模型能够产生更为理想的模型残差,模型残差的空间相关性明显小于全局模型,因此,可以使用GWR模型来解决样地间存在的空间异质性问题,有利于提高红松分布的预测精度;全局模型和GWR模型均有不错的拟合效果,但GWR模型的各个评价指标要优于全局模型,拟合结果更好;天然红松在凉水国家级自然保护区的北部分布最多,在中间条状带区域分布最少。研究结果可为大区域森林经营中的天然红松分布估测提供理论依据。

Quantum correlations and entanglement in coupled optomechanical resonators with photon hopping via Gaussian interferometric power analysis

Quantum correlations that surpass entanglement are of great importance in the realms of quantum information processing and quantum computation.Essentially,for quantum systems prepared in pure states,it is difficult to differentiate between quantum entanglement and quantum correlation.Nonetheless,this indistinguishability is no longer holds for mixed states.To contribute to a better understanding of this differentiation,we have explored a simple model for both generating and measuring these quantum correlations.Our study concerns two macroscopic mechanical resonators placed in separate Fabry–Pérot cavities,coupled through the photon hopping process.this system offers a comprehensively way to investigate and quantify quantum correlations beyond entanglement between these mechanical modes.The key ingredient in analyzing quantum correlation in this system is the global covariance matrix.It forms the basis for computing two essential metrics:the logarithmic negativity(E_(N)^(m))and the Gaussian interferometric power(P_(G)^(m)).These metrics provide the tools to measure the degree of quantum entanglement and quantum correlations,respectively.Our study reveals that the Gaussian interferometric power(P_(G)^(m))proves to be a more suitable metric for characterizing quantum correlations among the mechanical modes in an optomechanical quantum system,particularly in scenarios featuring resilient photon hopping.

Reliable calculations of nuclear binding energies by the Gaussian process of machine learning

Reliable calculations of nuclear binding energies are crucial for advancing the research of nuclear physics. Machine learning provides an innovative approach to exploring complex physical problems. In this study, the nuclear binding energies are modeled directly using a machine-learning method called the Gaussian process. First, the binding energies for 2238 nuclei with Z > 20 and N > 20 are calculated using the Gaussian process in a physically motivated feature space, yielding an average deviation of 0.046 MeV and a standard deviation of 0.066 MeV. The results show the good learning ability of the Gaussian process in the studies of binding energies. Then, the predictive power of the Gaussian process is studied by calculating the binding energies for 108 nuclei newly included in AME2020. The theoretical results are in good agreement with the experimental data, reflecting the good predictive power of the Gaussian process. Moreover, the α-decay energies for 1169 nuclei with 50 ≤ Z ≤ 110 are derived from the theoretical binding energies calculated using the Gaussian process. The average deviation and the standard deviation are, respectively, 0.047 MeV and 0.070 MeV. Noticeably, the calculated α-decay energies for the two new isotopes ^ (204 )Ac(Huang et al. Phys Lett B 834, 137484(2022)) and ^ (207) Th(Yang et al. Phys Rev C 105, L051302(2022)) agree well with the latest experimental data. These results demonstrate that the Gaussian process is reliable for the calculations of nuclear binding energies. Finally, the α-decay properties of some unknown actinide nuclei are predicted using the Gaussian process. The predicted results can be useful guides for future research on binding energies and α-decay properties.

MULTIPLE INTERSECTIONS OF SPACE-TIME ANISOTROPIC GAUSSIAN FIELDS

Let X={X(t)∈R^(d),t∈R^(N)}be a centered space-time anisotropic Gaussian field with indices H=(H_(1),…,H_(N))∈(0,1)~N,where the components X_(i)(i=1,…,d)of X are independent,and the canonical metric√(E(X_(i)(t)-X_(i)(s))^(2))^(1/2)(i=1,…,d)is commensurate with■for s=(s_(1),…,s_(N)),t=(t_(1),…,t_(N))∈R~N,α_(i)∈(0,1],and with the continuous functionγ(·)satisfying certain conditions.First,the upper and lower bounds of the hitting probabilities of X can be derived from the corresponding generalized Hausdorff measure and capacity,which are based on the kernel functions depending explicitly onγ(·).Furthermore,the multiple intersections of the sample paths of two independent centered space-time anisotropic Gaussian fields with different distributions are considered.Our results extend the corresponding results for anisotropic Gaussian fields to a large class of space-time anisotropic Gaussian fields.

Application of Gaussian Beam Summation Migration in Reflected In-seam Wave Imaging

The geological conditions for coal mining in China are complex,with various structural issues such as faults and collapsed columns seriously compromising the safety of coal mine production.In-seam wave exploration is an effective technique for acquiring detailed information on geological structures in coal seam working faces.However,the existing reflected in-seam wave imaging technique can no longer meet the exploration precision requirements,making it imperative to develop a new reflected in-seam wave imaging technique.This study applies the Gaussian beam summation(GBS)migration method to imaging coal seams'reflected in-seam wave data.Firstly,with regard to the characteristics of the reflected in-seam wave data,methods such as wavefield removal and enveloped superposition are employed for the corresponding wavefield separation,wave train compression and other processing of reflected in-seam waves.Thereafter,imaging is performed using the GBS migration technique.The feasibility and effectiveness of the proposed method for reflected in-seam wave imaging are validated by conducting GBS migration tests on 3D coal-seam fault models with different dip angles and throws.By applying the method to reflected in-seam wave data for an actual coal seam working face,accurate imaging of a fault structure is obtained,thereby validating its practicality.

Bessel–Gaussian beam-based orbital angular momentum holography

Orbital angular momentum(OAM), as a new degree of freedom, has recently been applied in holography technology.Due to the infinite helical mode index of OAM mode, a large number of holographic images can be reconstructed from an OAM-multiplexing hologram. However, the traditional design of an OAM hologram is constrained by the helical mode index of the selected OAM mode, for a larger helical mode index OAM mode has a bigger sampling distance, and the crosstalk is produced for different sampling distances for different OAM modes. In this paper, we present the design of the OAM hologram based on a Bessel–Gaussian beam, which is non-diffractive and has a self-healing property during its propagation. The Fourier transform of the Bessel–Gaussian beam is the perfect vortex mode that has the fixed ring radius for different OAM modes. The results of simulation and experiment have demonstrated the feasibility of the generation of the OAM hologram with the Bessel–Gaussian beam. The quality of the reconstructed holographic image is increased, and the security is enhanced. Additionally, the anti-interference property is improved owing to its self-healing property of the Bessel-OAM holography.

Plasma current tomography for HL-2A based on Bayesian inference

An accurate plasma current profile has irreplaceable value for the steady-state operation of the plasma.In this study,plasma current tomography based on Bayesian inference is applied to an HL-2A device and used to reconstruct the plasma current profile.Two different Bayesian probability priors are tried,namely the Conditional Auto Regressive(CAR)prior and the Advanced Squared Exponential(ASE)kernel prior.Compared to the CAR prior,the ASE kernel prior adopts nonstationary hyperparameters and introduces the current profile of the reference discharge into the hyperparameters,which can make the shape of the current profile more flexible in space.The results indicate that the ASE prior couples more information,reduces the probability of unreasonable solutions,and achieves higher reconstruction accuracy.

Navigation Finsler metrics on a gradient Ricci soliton

In this paper,we study a class of Finsler metrics defined by a vector field on a gradient Ricci soliton.We obtain a necessary and sufficient condition for these Finsler metrics on a compact gradient Ricci soliton to be of isotropic S-curvature by establishing a new integral inequality.Then we determine the Ricci curvature of navigation Finsler metrics of isotropic S-curvature on a gradient Ricci soliton generalizing result only known in the case when such soliton is of Einstein type.As its application,we obtain the Ricci curvature of all navigation Finsler metrics of isotropic S-curvature on Gaussian shrinking soliton.

Approximate solution of Volterra-Fredholm integral equations using generalized barycentric rational interpolant

It is well-known that interpolation by rational functions results in a more accurate approximation than the polynomials interpolation.However,classical rational interpolation has some deficiencies such as uncontrollable poles and low convergence order.In contrast with the classical rational interpolants,the generalized barycentric rational interpolants which depend linearly on the interpolated values,yield infinite smooth approximation with no poles in real numbers.In this paper,a numerical collocation approach,based on the generalized barycentric rational interpolation and Gaussian quadrature formula,was introduced to approximate the solution of Volterra-Fredholm integral equations.Three types of points in the solution domain are used as interpolation nodes.The obtained numerical results confirm that the barycentric rational interpolants are efficient tools for solving Volterra-Fredholm integral equations.Moreover,integral equations with Runge’s function as an exact solution,no oscillation occurrs in the obtained approximate solutions so that the Runge’s phenomenon is avoided.

Persymmetric adaptive polarimetric detection of subspace range-spread targets in compound Gaussian sea clutter

This paper focuses on the adaptive detection of range and Doppler dual-spread targets in non-homogeneous and nonGaussian sea clutter.The sea clutter from two polarimetric channels is modeled as a compound-Gaussian model with different parameters,and the target is modeled as a subspace rangespread target model.The persymmetric structure is used to model the clutter covariance matrix,in order to reduce the reliance on secondary data of the designed detectors.Three adaptive polarimetric persymmetric detectors are designed based on the generalized likelihood ratio test(GLRT),Rao test,and Wald test.All the proposed detectors have constant falsealarm rate property with respect to the clutter texture,the speckle covariance matrix.Experimental results on simulated and measured data show that three adaptive detectors outperform the competitors in different clutter environments,and the proposed GLRT detector has the best detection performance under different parameters.

MAXIMAL FUNCTION CHARACTERIZATIONS OF HARDY SPACES ASSOCIATED WITH BOTH NON-NEGATIVE SELF-ADJOINT OPERATORS SATISFYING GAUSSIAN ESTIMATES AND BALL QUASI-BANACH FUNCTION SPACES

Assume that L is a non-negative self-adjoint operator on L^(2)(ℝ^(n))with its heat kernels satisfying the so-called Gaussian upper bound estimate and that X is a ball quasi-Banach function space onℝ^(n) satisfying some mild assumptions.Let HX,L(ℝ^(n))be the Hardy space associated with both X and L,which is defined by the Lusin area function related to the semigroup generated by L.In this article,the authors establish various maximal function characterizations of the Hardy space HX,L(ℝ^(n))and then apply these characterizations to obtain the solvability of the related Cauchy problem.These results have a wide range of generality and,in particular,the specific spaces X to which these results can be applied include the weighted space,the variable space,the mixed-norm space,the Orlicz space,the Orlicz-slice space,and the Morrey space.Moreover,the obtained maximal function characterizations of the mixed-norm Hardy space,the Orlicz-slice Hardy space,and the Morrey-Hardy space associated with L are completely new.

A Probabilistic Trust Model and Control Algorithm to Protect 6G Networks against Malicious Data Injection Attacks in Edge Computing Environments

Future 6G communications are envisioned to enable a large catalogue of pioneering applications.These will range from networked Cyber-Physical Systems to edge computing devices,establishing real-time feedback control loops critical for managing Industry 5.0 deployments,digital agriculture systems,and essential infrastructures.The provision of extensive machine-type communications through 6G will render many of these innovative systems autonomous and unsupervised.While full automation will enhance industrial efficiency significantly,it concurrently introduces new cyber risks and vulnerabilities.In particular,unattended systems are highly susceptible to trust issues:malicious nodes and false information can be easily introduced into control loops.Additionally,Denialof-Service attacks can be executed by inundating the network with valueless noise.Current anomaly detection schemes require the entire transformation of the control software to integrate new steps and can only mitigate anomalies that conform to predefined mathematical models.Solutions based on an exhaustive data collection to detect anomalies are precise but extremely slow.Standard models,with their limited understanding of mobile networks,can achieve precision rates no higher than 75%.Therefore,more general and transversal protection mechanisms are needed to detect malicious behaviors transparently.This paper introduces a probabilistic trust model and control algorithm designed to address this gap.The model determines the probability of any node to be trustworthy.Communication channels are pruned for those nodes whose probability is below a given threshold.The trust control algorithmcomprises three primary phases,which feed themodel with three different probabilities,which are weighted and combined.Initially,anomalous nodes are identified using Gaussian mixture models and clustering technologies.Next,traffic patterns are studied using digital Bessel functions and the functional scalar product.Finally,the information coherence and content are analyzed.The noise content and abnormal information sequences are detected using a Volterra filter and a bank of Finite Impulse Response filters.An experimental validation based on simulation tools and environments was carried out.Results show the proposed solution can successfully detect up to 92%of malicious data injection attacks.

Operational optimization of copper flotation process based on the weighted Gaussian process regression and index-oriented adaptive differential evolution algorithm

Concentrate copper grade(CCG)is one of the important production indicators of copper flotation processes,and keeping the CCG at the set value is of great significance to the economic benefit of copper flotation industrial processes.This paper addresses the fluctuation problem of CCG through an operational optimization method.Firstly,a density-based affinity propagationalgorithm is proposed so that more ideal working condition categories can be obtained for the complex raw ore properties.Next,a Bayesian network(BN)is applied to explore the relationship between the operational variables and the CCG.Based on the analysis results of BN,a weighted Gaussian process regression model is constructed to predict the CCG that a higher prediction accuracy can be obtained.To ensure the predicted CCG is close to the set value with a smaller magnitude of the operation adjustments and a smaller uncertainty of the prediction results,an index-oriented adaptive differential evolution(IOADE)algorithm is proposed,and the convergence performance of IOADE is superior to the traditional differential evolution and adaptive differential evolution methods.Finally,the effectiveness and feasibility of the proposed methods are verified by the experiments on a copper flotation industrial process.

An Efficient Local Radial Basis Function Method for Image Segmentation Based on the Chan-Vese Model

In this paper,we consider the Chan–Vese(C-V)model for image segmentation and obtain its numerical solution accurately and efficiently.For this purpose,we present a local radial basis function method based on a Gaussian kernel(GA-LRBF)for spatial discretization.Compared to the standard radial basis functionmethod,this approach consumes less CPU time and maintains good stability because it uses only a small subset of points in the whole computational domain.Additionally,since the Gaussian function has the property of dimensional separation,the GA-LRBF method is suitable for dealing with isotropic images.Finally,a numerical scheme that couples GA-LRBF with the fourth-order Runge–Kutta method is applied to the C-V model,and a comparison of some numerical results demonstrates that this scheme achieves much more reliable image segmentation.

Improving the Transmission Security of Vein Images Using a Bezier Curve and Long Short-Term Memory

The act of transmitting photos via the Internet has become a routine and significant activity.Enhancing the security measures to safeguard these images from counterfeiting and modifications is a critical domain that can still be further enhanced.This study presents a system that employs a range of approaches and algorithms to ensure the security of transmitted venous images.The main goal of this work is to create a very effective system for compressing individual biometrics in order to improve the overall accuracy and security of digital photographs by means of image compression.This paper introduces a content-based image authentication mechanism that is suitable for usage across an untrusted network and resistant to data loss during transmission.By employing scale attributes and a key-dependent parametric Long Short-Term Memory(LSTM),it is feasible to improve the resilience of digital signatures against image deterioration and strengthen their security against malicious actions.Furthermore,the successful implementation of transmitting biometric data in a compressed format over a wireless network has been accomplished.For applications involving the transmission and sharing of images across a network.The suggested technique utilizes the scalability of a structural digital signature to attain a satisfactory equilibrium between security and picture transfer.An effective adaptive compression strategy was created to lengthen the overall lifetime of the network by sharing the processing of responsibilities.This scheme ensures a large reduction in computational and energy requirements while minimizing image quality loss.This approach employs multi-scale characteristics to improve the resistance of signatures against image deterioration.The proposed system attained a Gaussian noise value of 98%and a rotation accuracy surpassing 99%.