A High-Precision Calculation of Bond Length and Spectroscopic Constants of Hg2 Based on the Coupled-Cluster Theory with Spin-Orbit Coupling

Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp （n=Q, 5）, combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are studied by the coupled cluster theory with spin-orbit coupling. Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupled- cluster iteration, to obtain more reliable theoretical results. The results show that our theoretical values agree with the experimental values very well and will be helpful to understand the spectral character of Hg2.

1D/3D Coupling Calculation Analysis on Bus Cooling System

Compared with front engine vehicle, the windward side’s flow field in cooling model of rear engine bus is complicated and it can’t be calculated by means of 1D model. For this problem, this paper has used Star-CCM to build a 3D simulation model of cooling system, engine compartment and complete vehicle. Then, it had a 1D/3D coupling calculation on cooling system with Kuli software. It could be helpful in the optimization design of the flow field of rear engine compartment and optimization match of cooling system.

Implementation of high-fidelity neutronics and thermal–hydraulic coupling calculations in HNET

To perform nuclear reactor simulations in a more realistic manner,the coupling scheme between neutronics and thermal-hydraulics was implemented in the HNET program for both steady-state and transient conditions.For simplicity,efficiency,and robustness,the matrixfree Newton/Krylov(MFNK)method was applied to the steady-state coupling calculation.In addition,the optimal perturbation size was adopted to further improve the convergence behavior of the MFNK.For the transient coupling simulation,the operator splitting method with a staggered time mesh was utilized to balance the computational cost and accuracy.Finally,VERA Problem 6 with power and boron perturbation and the NEACRP transient benchmark were simulated for analysis.The numerical results show that the MFNK method can outperform Picard iteration in terms of both efficiency and robustness for a wide range of problems.Furthermore,the reasonable agreement between the simulation results and the reference results for the NEACRP transient benchmark verifies the capability of predicting the behavior of the nuclear reactor.

Efficient C-N coupling in electrocatalytic urea generation on copper carbonate hydroxide electrocatalysts

Urea generation through electrochemical CO_(2) and NO_(3)~-co-reduction reaction(CO_(2)NO_(3)RR)is still limited by either the low selectivity or yield rate of urea.Herein,we report copper carbonate hydroxide(Cu_2(OH)_2CO_(3))as an efficient CO_(2)NO_(3)RR electrocatalyst with an impressive urea Faradaic efficiency of45.2%±2.1%and a high yield rate of 1564.5±145.2μg h~(-1)mg_(cat)~(-1).More importantly,H_(2) evolution is fully inhibited on this electrocatalyst over a wide potential range between-0.3 and-0.8 V versus reversible hydrogen electrode.Our thermodynamic simulation reveals that the first C-N coupling follows a unique pathway on Cu_2(OH)_2CO_(3) by combining the two intermediates,~*COOH and~*NHO.This work demonstrates that high selectivity and yield rate of urea can be simultaneously achieved on simple Cu-based electrocatalysts in CO_(2)NO_(3)RR,and provide guidance for rational design of more advanced catalysts.

Close coupling calculations for excitation partial cross sections in Ne-HF collisions

This paper reports that an exact quantum close coupling calculation is carried out for rotational excitation in Ne HF collisions on the available anisotropic potential. Partial cross sections are obtained separately at the incident energies of 48.35, 75, 120 and 150meV. The reliability of the results is demonstrated by comparison with previously published theoretical findings. Based on the calculations, the effect of the potential energy surface on the excitation partial cross sections is discussed in detail.

CALCULATION OF FUEL SLOSHING AND ITS COUPLING VIBRATION WITH A TANK

The response of fuel-tank-sloshing to aircraft maneuver is a difficult mathematical problem to be solved. Beginning with setting up the mechanical model and the respective mathematical model, this paper uses both F.E. and B.E.M. to imitate the sloshing process. The paper has developed some special techniques to deal with strong nonlinear characteristics, and provided satisfactory numerical results of displacements and stress for low frequency, resonance, high frequency and fuel tank dynamic response characteristics. The program not only assures convergence and stability of the solution, but also has the function of graphic display. It is a valuable technique to deal with the strong nonlinear oscillation of fuel tank with large amplitude and moving boundary condition on free surface.

Determination of Crosslinking and Grafting in Polyurethane-acrylic Hybrid Material and Their Theoretical Calculations

A theoretical method to calculate the mode of polyurethane（PU） prepolymers grafted to polyacrylic（PAC） was presented. Using hydroxyethyl acrylate（HEA） as coupling agent, polyurethane-acrylics（PU-AC） hybrid latexes were prepared with varying HEA level and the reaction of HEA with PU prepolymers at different temperatures, and PU grafted to PAC was experimentally determined. The results show that PU grafted to PAC regularly increased, and the non-grafted and linear free PU regularly decreased with increase in HEA/NCO（isocyanate group）. The grafted PU on PAC was not proportional to HEA. More than half of linear PU prepolymers were grafted to PAC when HEA was at a low level with HEA/NCO at 0.33. While grafted PU increased to 84.80%（mass fraction）, when HEA/NCO increased to 1.0. The results were interpreted based on the theoretical calculation of PU grafted to PAC by the present method.

The superconducting properties of a Pb/MoTe_2/Pb heterostructure:First-principles calculations within the anisotropic Migdal–Eliashberg theory

The spin-polarized band structures of an ultrathinheterostructure are calculated via first-principles density functional theory.The electron–phonon interaction and the superconducting properties of the ultrathinheterostructure are studied by using the fully anisotropic Migdal–Eliashberg theory powered by Wannier–Fourier interpolation.Due to the complex Fermi surface in this low-dimensional system,the electron–phonon interaction and the superconducting gap display significant anisotropy.The temperature dependence of the superconducting gap can be fitted by solving numerically the Bardeen–Cooper–Schrieffer(BCS)gap equation with an adjustable parameter α,suggesting that phonon-mediated mechanism as its superconducting origin.Large Rashba spin-splitting and superconductivity coexist in this heterostructure,suggesting that this hybrid low-dimensional system will have some specific applications.

Calculation of Positronium Formation Cross Sections in Positron-Mg Collision

Using the optical-model, we theoretically investigate the positronium （Ps） formation in e^＋-Mg collision from the positronium threshold to 60.0eV. A complex equivalent local polarization potential is obtained to describe the rearrangement process, which reproduces Ps formation cross section. We report the total Ps （n = 1 ＋ 2） formation cross sections and compare them with the experimental measurements and other theoretical results.

基于子循环自适应串行交错时间匹配算法的油浸式变压器绕组瞬态温升计算

针对传统算法存在的步长调整及耦合点选择问题,该文提出基于子循环自适应串行交错(SCAS)的时间匹配算法。首先,在步长调整方面,通过加入自适应(ATS)-启发式(HTS)混合变步长算法,解决步长无法实时调整的问题;然后,针对耦合点选择问题,该文在传统常规串行交错(CSS)时间匹配算法及现有改进方案子循环常规串行交错(SCSS)的基础上,提出SCAS时间匹配算法,采用自适应方案确定计算时间窗及预定耦合点,并引入指数平滑法对其精度进行保证;最后,该文基于110 kV油浸式电力变压器建立二维瞬态单分区分匝绕组模型,并将所提算法与其他传统方法进行对比分析。结果表明:在精度方面,与传统CSS算法相比SCAS算法的流场及温度场最大平均相对误差均不超过0.45%,在可接受误差范围内;在效率方面,SCAS算法总体计算效率较CSS算法提高了近20倍。同时,为了说明所提算法的工程价值,该文搭建基于110 kV变压器绕组模型的温升实验平台,将SCAS时间匹配算法应用于该模型中,实验结果表明:在精度方面,SCAS算法与实验达到稳态时最大绝对误差为2.7 K;在计算效率上,本文所提算法的计算效率较传统算法提升约46倍,计算步数约为传统的1/47,减少了计算冗余。

腐蚀疲劳交替下2A12-T4航空铝合金的寿命分析研究

基于飞机服役期间经历“地面腐蚀与空中疲劳”的交替损伤模式,考虑载荷间的相互作用,研究了航空铝合金2A12-T4在预腐蚀与“腐蚀+疲劳”交替模式下疲劳寿命的退化与损伤累积规律。同级加载条件下提出利用腐蚀疲劳耦合损伤指数和迟滞载荷用来描述考虑交替腐蚀疲劳损伤模式,用各级疲劳损伤间的相互影响及腐蚀损伤与疲劳损伤在服役工作期间的耦合作用来描述腐蚀、疲劳间的相互促进、加速劣化的现象。基于损伤力学和非线性累积理论,考虑载腐蚀疲劳耦合指数与迟滞载荷对传统的Miner线性累积损伤理论进行修正。建立了飞机结构材料的寿命计算模型,并将模型计算结果与试验结果进行对比验证。确定了腐蚀实验中的腐蚀耦合损伤,并利用低载锻炼效应理论得出均匀分布的迟滞载荷。计算结果表明,本文提出的寿命计算模型的结果与实验结果比较吻合。

特高压并联电抗器铁芯振动及噪声特征研究

特高压并联电抗器因其铁芯是以铁芯饼与气隙垫块交替堆叠而成的结构特点,导致其运行过程中振动强度远超同电压等级的变压器,易出现振动超标等问题,现有计算方法对特高压并联电抗器铁芯振动特征还无法准确表征。鉴于此,该文针对1台特高压并联电抗器的铁芯振动机理及产生的噪声进行研究,结合磁-结构-声多场耦合分析,对铁芯所受麦克斯韦力及磁致伸缩力进行仿真计算,将结构场计算结果进行快速傅里叶变换后作为载荷激励进而计算由电抗器振动产生的噪声,并单独分析磁致伸缩力和麦克斯韦力对电抗器铁芯振动造成的影响。结果表明:电抗器运行过程中电抗器铁芯旁轭中部产生的振动最剧烈,电抗器周围产生的噪声最大。对比麦克斯韦力与磁致伸缩力对电抗器铁芯振动的影响发现,同时考虑两个力时铁芯振动小于未考虑磁致伸缩力的情况,证明影响电抗器铁芯振动的两个力存在相互衰减作用。

基于多能流耦合规律的综合能源系统潮流及流分析

从能量流和流两个角度分析综合能源系统的多能流耦合规律,建立系统能流稳态潮流模型和流模型,根据模型特点研究系统潮流和流分布计算方法,以算例验证计算方法的可行性并分析计算数据,验证流机理模型相比于黑箱模型在局部分析方面的优越性。以算例数据为例,分析其潮流及流分布特点,结果表明:算例系统中能源转换环节的地方损最大,为系统薄弱环节,值得着重改进;同时电、热网络也有部分管段损较大,优化局部网络时也应纳入考虑。

深水隔水管-防喷器组耦合系统动力学建模与仿真验证

在深水钻井过程中,隔水管与防喷器组系统是整个作业环节的重要一环。由于在作业过程中面临着诸多风险,因此,建立精确的隔水管-防喷器组耦合系统力学分析模型,准确分析其力学行为和性能,对指导钻井作业安全进行具有重要意义。目前大多只关注于对隔水管的独立建模而忽视防喷器组的潜在影响,这将导致所建模型与实际情况存在差异,使得隔水管系统的力学特性无法得到精确分析。提出了隔水管与防喷器组刚柔耦合概念,推导耦合系统动能、势能,采用拉格朗日方法建立理论模型,用Newmark-β直接积分法对动力学模型进行数值计算。采用ADAMS软件进行了仿真建模,开展不同工况条件下的动态响应对比分析。结果表明,理论模型得到的隔水管横向位移包络线、弯矩包络线、隔水管中部节点横向位移时程曲线和底部弯矩时程曲线与ADAMS仿真结果吻合良好,从而表明了该理论模型的重要性,可为我国隔水管的设计和分析提供参考和支持。

基于U-net神经网络的油浸式变压器绕组流-热耦合快速计算

该文针对采用传统数值方法进行大型油浸变压器绕组温升仿真时间较长的问题,提出一种基于U-net神经网络训练的快速计算方法,可以迅速地预测变压器绕组温升及热点。首先,根据流热耦合原理筛选输入变量,并运用流热耦合方法计算不同工况下的输出结果,并将之制作成训练集和测试集。同时,详细讨论3个对网络训练影响最显著的超参数;其次,将归一化后的训练集输入U-net神经网络进行训练,并设置超参数最佳组合;最后,将预测集输入训练好的模型进行预测计算及反归一化操作,预测绕组热点与Fluent仿真结果相差仅0.44 K,单次仿真时间从200 s缩短为0.07 s。预测结果与实验温度平均误差最大为2.31 K,最小为0.98 K,预测方差为0.31左右。结果表明:该方法可用于快速获得油浸式变压器绕组的温度及热点,可满足变压器温度热点数字孪生的实时性仿真要求。

大跨度高速铁路桥梁端伸缩装置区段车轨动力响应

为了确保大跨度高速铁路桥梁端伸缩装置区段列车安全运营,通过建立梁端伸缩装置区段车辆-轨道刚柔耦合模型,研究了不同伸缩量、不同车辆行驶速度下梁端伸缩装置各部件动力响应变化规律,并对随机不平顺激励叠加梁端刚度不平顺下车辆运行安全性进行评估。结果表明:梁端伸缩装置各部件动力响应整体随车速增加而呈增大趋势,且各部件垂向加速度随车速变化较大;不同伸缩量下梁端伸缩装置区域钢轨及可动钢枕动力响应整体随梁缝扩大而呈增大趋势,且可动钢枕垂向位移及伸缩装置各部件垂向加速度随伸缩量变化较大;施加随机不平顺后,轮重减载率在车速420 km/h时出现超限情况,钢轨垂向位移在拉伸300~500 mm状态、车速330 km/h时出现超限情况。

基于POD-αATS的油浸变压器瞬态温升降阶自适应变步长计算方法

针对油浸式电力变压器瞬态温升计算效率过低的问题,该文提出本征正交分解-αATS(proper orthogonal decomposition-adaptive time stepping based onαfactor,POD-αATS)降阶自适应变步长瞬态计算方法。首先,推导变压器绕组瞬态温升计算的有限元离散方程;其次,采用POD降阶算法改善传统瞬态计算中存在的条件数过大及方程阶数过高的问题;同时对于瞬态计算中的时间步长选择问题,提出适用于非线性问题的αATS变步长策略;然后,为验证方法的有效性,基于110 kV油浸式电力变压器绕组的基本结构建立二维八分区数值计算模型,同时将计算结果与基于110 kV绕组的温升实验结果进行对比。数值计算及实验结果表明,所提算法与全阶定步长算法在流场和温度场中的精度几乎相同,且流场计算效率提升约45倍,温度场计算效率提升约38倍,计算速度得到显著提高。这一点在温升实验中同样得到验证,说明该文所提算法的准确性、高效性及一定的工程实用性。

基于BP神经网络的水中双爆源爆炸冲击波峰值压力预测模型研究

为了获得水中等质量两爆源同步爆炸时冲击波耦合中心的峰值压力计算模型,利用Autodyn计算得到不同药量和爆距下的峰值压力数据.一方面根据量纲分析确定的函数形式拟合数据从而获得峰值压力的计算公式;另一方面对药量、爆距及峰值压力三类数据进行对数变换和归一化,并将其分为训练集和测试集,然后将训练集代入BP神经网络进行训练,得到结构相对简单、均方误差最小的BP神经网络预测模型.结果表明:公式计算结果和BP神经网络模型计算得到的峰值压力与实际值吻合较好,公式计算值与实际值的平均相对误差为1.08%,BP神经网络预测值与实际值的平均相对误差为0.52%,与公式计算相比,BP神经网络能够以更少的数据样本容量实现更高的精度预测.

基于桥梁响应的高速铁路简支梁离心力折减方法

为分析规范离心力计算公式中竖向活载折减系数的理论来源,建立列车-曲线桥-墩系统的空间模型进行车桥耦合振动仿真计算。提出以桥梁动力响应与设计离心力产生的静力响应之比作为竖向活载折减系数的方法,结合反向传播神经网络分析列车车速、桥梁墩高、跨度、曲线半径等因素对折减系数的影响程度。结果表明:车速对折减系数的影响最大,其次为桥梁跨度;竖向活载折减系数反映了列车荷载图式中设计活载与运营列车轴重的差异,折减系数应与列车荷载图式、实际运营列车相匹配;现行规范中竖向活载折减系数公式对中国高速铁路ZK荷载具有良好的适配性,能满足高速铁路简支梁离心力设计的要求。

复杂地质条件下铁路桥梁桩基通用计算方法

为保障复杂地质环境中铁路桥梁桩基础的结构安全,进一步提升设计质量,提出一种通用的复杂特殊地质条件下桩基计算方法。选择静水、负摩阻力、膨胀土和地震液化土作为4种基本特殊地质,以桥梁桩基设计规范中的m法和单桩承载力计算式为基础,提出它们各自分别作用时的计算方法和综合作用时的耦合效应算法。结果表明:季节冻结深度线、多年冻土上限深度线、中性点深度线和急剧层深度线可作为冰、液态水、冻土、负摩阻力、膨胀土的分界线;该方法在规范基础上增加的计算步骤、计算参数和外载增量可以移植到桩基通用设计程序中,并适用于任意复杂特殊地质条件计算,可为实现该条件下铁路桥梁桩基安全、高效、精细化的计算提供支持。研究成果应用于铁路桥梁设计中,节省桩长约5%、桩身配筋约4%。