Structure and frustrated magnetism of the two-dimensional triangular lattice antiferromagnet Na2BaNi(PO4)2

A new frustrated triangular lattice antiferromagnet Na₂BaNi(PO₄)₂ was synthesized by high temperature flux method. The two-dimensional triangular lattice is formed by the Ni²⁺ ions with S =1. Its magnetism is highly anisotropic with the Weiss constants θ_CW =-6.615 K (H⊥c) and -43.979 K (H||c). However, no magnetic ordering is present down to 0.3 K, reflecting strong geometric spin frustration. Our heat capacity measurements show substantial residual magnetic entropy existing below 0.3 K at zero field, implying the presence of low energy spin excitations. These results indicate that Na₂BaNi(PO₄)₂ is a potential spin liquid candidate with spin-1.     

Laser-induced breakdown spectroscopy applied to the characterization of rock by support vector machine combined with principal component analysis

Laser-induced breakdown spectroscopy(LIBS) is a versatile tool for both qualitative and quantitative analysis.In this paper,LIBS combined with principal component analysis(PCA) and support vector machine(SVM) is applied to rock analysis.Fourteen emission lines including Fe,Mg,Ca,Al,Si,and Ti are selected as analysis lines.A good accuracy(91.38% for the real rock) is achieved by using SVM to analyze the spectroscopic peak area data which are processed by PCA.It can not only reduce the noise and dimensionality which contributes to improving the efficiency of the program,but also solve the problem of linear inseparability by combining PCA and SVM.By this method,the ability of LIBS to classify rock is validated.     

Stability analysis of hydro-turbine governing system based on machine learning

Hydro-turbine governing system is a time-varying complex system with strong non-linearity, and its dynamic characteristics are jointly affected by hydraulic, mechanical, electrical, and other factors. Aiming at the stability of the hydro-turbine governing system, this paper first builds a dynamic model of the hydro-turbine governing system through mechanism modeling, and introduces the transfer coefficient characteristics under different load conditions to obtain the stability category of the system. BP neural network is used to perform the machine study and the predictive analysis of the stability of the system under different working conditions is carried out by using the additional momentum method to optimize the algorithm. The test set results show that the method can accurately distinguish the stability category of the hydro-turbine governing system (HTGS), and the research results can provide a theoretical reference for the operation and management of smart hydropower stations in the future.     

近红外光谱结合ELM快速检测固态发酵过程参数pH值

pH值是固态发酵过程关键参数之一,为此提出基于近红外光谱技术的秸秆蛋白饲料固态发酵过程参数pH值检测方法。利用近红外光谱系统获取140个固态发酵过程产物样本在10 000～4 000cm-1范围内的近红外光谱数据,通过酸度计测得近红外光谱预测模型的参考测量值;运用ELM算法建立pH值的预测模型,在模型建立过程中由交互验证法确定最佳主成分因子数和ELM网络隐含层节点数。试验结果显示:最佳ELM网络模型的拓扑结构为10-40-1,模型预测集相关系数(Rp)和预测均方根误差(RMSEP)分别为0.961 8和0.104 4。研究结果可为固态发酵过程参数的在线检测提供技术基础。     

激光场中一维和三维氢分子离子模型经典动力学行为的比较

应用经典轨迹方法,采用辛算法数值求解激光场中的一维和三维氢分子离子(H2 )的Hamilton正则方程,得到氢分子离子在激光场作用下的经典轨迹,并比较分析氢分子离子一维模型与三维模型的存活、解离、电离和库仑爆炸等动力学行为,以及电子的运动情况的相似之处.数值结果表明,采用一维模型能近似定性反映氢分子离子的动力学行为,并且简便可行.     

Domain-based local pair natural orbital CCSD(T) calculations of strongly correlated electron systems: Examination of dynamic equilibrium models based on multiple intermediates in S1 state of photosystem II

ABSTRACT

Domain-based local pair natural orbital (DLPNO) coupled cluster single and double (CCSD) methods with perturbative triples (T) correction with NormalPNO were used to compute energies for twelve different S₁ structures of the CaMn₄O₅ cluster in the oxygen evolving complex (OEC) of photosystem II (PSII). The DLPNO-CCSD(T₀) calculations with TightPNO for the important six structures among them revealed that the right (R)-opened S_1XYZW structures were more stable than the corresponding left (L)-opened structures (X?=?O₍₅₎, Y?=?W2, Z?=?W1, and W?=?O₍₄₎) of CaMn₄O₅. The three different S₁ structures belonging to the R-opened type (S_1acca, S_1bbca, and S_1abcb, where O^2-?=?a, OH^-?=?b and H₂O?=?c) were found nearly degenerated in energy, indicating the possibility of the coexistence of different structures in the S₁ state. The DLPNO-CCSD(T₀) calculations with TightPNO supported the proposal of a dynamic equilibrium model based on the multi-intermediate structures for the S₁ state, which is also in agreement with EPR and other experimental and hybrid DFT computational results. Implications of the computational results are discussed in relation to scope and applicability of NormalPNO and TightPNO for the CCSD(T₀) calculations of strongly correlated electron systems such as 3d transition-metal complexes.     

Multispectrum analysis of CH4 from 4100 to 4635 cm: II. Air-broadening coefficients (widths and shifts)

Room temperature Lorentz air-broadened halfwidth and pressure-induced air-shift coefficients were measured for 1011 transitions in the octad region of methane between 4100 and 4635 cm⁻¹. These measurements were made by analyzing 10 laboratory absorption spectra recorded at 0.011 cm⁻¹ resolution using the McMath-Pierce Fourier transform spectrometer located at the National Solar Observatory on Kitt Peak, Arizona. The spectra were obtained using two absorption cells with path lengths of 2.05 and 150 cm. The total sample pressures ranged from 99 to 400 torr with CH₄ volume mixing ratios of 0.01 in dry air. The spectral line parameters were retrieved using a multispectrum nonlinear least squares technique. Transitions belonging to five bands of the octad polyad were observed, namely ν₂ + 2ν₄, ν₁ + ν₄, ν₃ + ν₄, 2ν₂ + ν₄, and ν₂ + ν₃. The numbers of measurements by bands are: 33 for ν₂ + 2ν₄, 180 for ν₁ + ν₄, 635 for ν₃ + ν₄, 33 for 2ν₂ + ν₄, and 130 for ν₂ + ν₃. Transitions with rotational quantum number J up to 16 are included in the analysis. The measured width and shift coefficients vary according to the tetrahedral symmetry species and the rotational quantum numbers of the transitions. The retrieved parameters from this study are compared with prior results, in part to estimate absolute accuracy and determine the extent of vibrational dependence of widths and shifts.