Reconciling Electrostatic and n→π* Orbital Contributions in Carbonyl Interactions

Interactions between carbonyl groups are prevalent in protein structures. Earlier investigations identified dominant electrostatic dipolar interactions, while others implicated lone pair n→π* orbital delocalisation. Here these observations are reconciled. A combined experimental and computational approach confirmed the dominance of electrostatic interactions in a new series of synthetic molecular balances, while also highlighting the distance-dependent observation of inductive polarisation manifested by n→π* orbital delocalisation. Computational fiSAPT energy decomposition and natural bonding orbital analyses correlated with experimental data to reveal the contexts in which short-range inductive polarisation augment electrostatic dipolar interactions. Thus, we provide a framework for reconciling the context dependency of the dominance of electrostatic interactions and the occurrence of n→π* orbital delocalisation in C=O⋅⋅⋅C=O interactions.     

Synthesis and characterization of VO–vanillin complex immobilized on MCM-41 and its facile catalytic application in the sulfoxidation reaction,and synthesis of 2,3-dihydroquinazolin-4(1H)-ones and disulfides in green media

In this work, a vanillin complex is immobilized onto MCM-41 and characterized by FT-IR, X-ray diffraction, scanning electron microscopy, energy dispersive spectroscopy, thermogravimetric analysis, and BET techniques. This supported Schiff base complex was found to be an efficient and recoverable catalyst for the chemoselective oxidation of sulfides into sulfoxides and thiols into their corresponding disulfides (using hydrogen peroxide as a green oxidant) and also a suitable catalyst for the preparation of 2,3-dihydroquinazolin-4(1H)-one derivatives in water at 90°C. Using this protocol, we show that a variety of disulfides, sulfoxides, and 2,3-dihydroquinazolin-4(1H)-one derivatives can be synthesized in green conditions. The catalyst can be recovered and recycled for further reactions without appreciable loss of catalytic performance.     

基于不确定理论的铁路货运需求预测

合理预测铁路货运需求是铁路管理部门建设、运营等决策基础。为应对铁路货运需求的复杂变化,基于Pearson相关性分析方法筛选出铁路货运需求的七个具有关键影响的因素,并结合不确定理论建立不确定多元线性回归模型,相应的铁路货运预测结果由传统单一值变成可能的需求区间范围,更加符合处于不确定环境下的铁路货运需求实际情况。选取国家统计局2004~2016年相关数据进实证研究,并与回归模型以及BP模型的预测结果对比分析,实验表明不确定多元线性回归的预测结果更加精确。     

Self-reciprocal and self-conjugate-reciprocal irreducible factors of xn − λ and their applications

In this paper, we present some necessary and sufficient conditions under which an irreducible polynomial is self-reciprocal (SR) or self-conjugate-reciprocal (SCR). By these characterizations, we obtain some enumeration formulas of SR and SCR irreducible factors of $x^n-\lambda$, $\lambda \in {\mathbb{F}}_q^{⁎}$, over ${\mathbb{F}}_q$, which are just open questions posed by Boripan et al. (2019). We also count the numbers of Euclidean and Hermitian LCD constacyclic codes and show some well-known results on Euclidean and Hermitian self-dual constacyclic codes in a simple and direct way.     

A Hardy–Trudinger–Moser Inequality Involving LpNorm in the Hyperbolic Space

Let B be the unit disc in R~2, H be the completion of C_0∞(B) under the norm■ .By the method of blow-up analysis and an argument of rearrangement with respect to the standard hyperbolic metric ■, we prove that, for any fixed■ ,the supremum■ .This is an analog of early results of Lu–Yang(Discrete Contin. Dyn. Syst., 2009) and Yang(Trans.Amer. Math. Soc., 2007), and extends those of Wang–Ye(Adv. Math., 2012) and Yang–Zhu(Ann.Global Anal. Geom., 2016).     

A new non-perturbative approach in quantum mechanics for time-independent Schr?dinger equations

A new non-perturbative approach is proposed to solve time-independent Schr?dinger equations in quantum mechanics.It is based on the homotopy analysis method(HAM)that was developed by the author in 1992 for highly nonlinear equations and has been widely applied in many fields.Unlike perturbative methods,this HAM-based approach has nothing to do with small/large physical parameters.Besides,convergent series solution can be obtained even if the disturbance is far from the known status.A nonlinear harmonic oscillator is used as an example to illustrate the validity of this approach for disturbances that might be one thousand times larger than the possible superior limit of the perturbative approach.This HAM-based approach could provide us rigorous theoretical results in quantum mechanics,which can be directly compared with experimental data.Obviously,this is of great benefit not only for improving the accuracy of experimental measurements but also for validating physical theories.     

Dynamic and buckling analysis of polymer hybrid composite beam with variable thickness

This work deals with a study of the dynamic and buckling analysis of polymer hybrid composite(PHC) beam. The beam has variable thickness and is reinforced by carbon nanotubes(CNTs) and nanoclay(NC) simultaneously. The governing equations are derived based on the first shear deformation theory(FSDT). A three-phase HalpinTsai approach is used to predict the mechanical properties of the PHC. We focus our attention on the effect of the simultaneous addition of NC and CNT on the vibration and buckling analysis of the PHC beam with variable thickness. Also a comparison study is done on the sensation of three impressive parameters including CNT, NC weight fractions, and the shape factor of fillers on the mechanical properties of PHC beams,as well as fundamental frequencies of free vibrations and critical buckling load. The results show that the increase of shape factor value, NC, and CNT weight fractions leads to considerable reinforcement in mechanical properties as well as increase of the dimensionless fundamental frequency and buckling load. The variation of CNT weight fraction on elastic modulus is more sensitive rather than shear modulus but the effect of NC weight fraction on elastic and shear moduli is fairly the same. The shape factor values more than the medium level do not affect the mechanical properties.     

Investigation on the effect of density ratio on the convergence behavior of partitioned method for fluid–structure interaction simulation

In order to investigate the effect of density ratio of fluid and solid on the convergence behavior of partitioned FSI algorithm, three strong-coupling partitioned algorithms (fixed-point method with a constant under-relaxation parameter, Aitken’s method and Quasi-Newton inverse least squares (QN-ILS) method) have been considered in the context of finite element method. We have employed the incompressible Navier–Stokes equations for a Newtonian fluid domain and the total Lagrangian formulation for a non-linear motion of solid domain. Linear-elastic (hyper-elastic) model has been employed for solid material with small (large) deformation. A pulsatile inlet-flow interacting with a 2D circular channel of linear-elastic material and a pressure wave propagation in a 3D flexible vessel have been simulated. Both linear-elastic and hyper-elastic (Mooney–Rivlin) models have been adopted for the 3D flexible vessel. From the present numerical experiments, we have found that QN-ILS outperforms the others leading to a robust convergence regardless of the density ratio for both linear-elastic and hyper-elastic models. On the other hand, the performances of the fixed-point method with a constant under-relaxation parameter and the Aitken’s method depend strongly on the density ratio, relaxation parameter selected for coupling iteration, and degree of deformation. Although the QN-ILS of this work is still slower than a monolithic method for serial computation, it has an advantage of easier parallelization due to the modularity of the partitioned FSI algorithm.     

Aeroelastic analysis of cantilever plates using Peters’ aerodynamic model,and the influence of choosing beam or plate theories as the structural model

In this paper, the aeroelastic analyses of a rectangular cantilever plate of varying aspect ratio is presented. The classical plate theory has been selected as the structural model. The main point that distinguishes this study from previously reported research is employing Peters’ theory to model aerodynamic effect which is not straightforward. The Peters’ aerodynamic model was originally developed to provide lift and moment, which is only applicable to the structural model based on the beam theories. In this study, using the basic concept of the Peters’ aerodynamic model in addition to utilizing the Fourier series, the pressure distribution is derived, which makes Peters’ model applicable to structural models based on plate theory. This combination provides a much simpler state–space aeroelastic model for plates in comparison to the prevalent panel methods, which could lead to a significant reduction in computational time. In addition, the aeroelastic response of the plate with respect to changes in the structural model from the beam theory to the plate theory is evaluated. By using data from an experiment carried out at Duke University, the theoretical results are evaluated. Furthermore, the differences in structural models obtained from the plate and beam theories can be divided into two distinct parts, which are responsible for differences in bending and torsional behaviors of the structure, separately. This approach enables us to measure the effects of differences of each behavior separately, which could provide with a new insight into the problem. It has been determined that the flutter speeds obtained from the beam and plate aeroelastic models are little affected by the difference in bending behavior, but rather is mainly caused by the difference in torsional frequencies.     

基于贝叶斯网络的船舶港口国监督检查滞留风险研究

针对港口国监督(Port State Control, PSC)检查的复杂性和不确定性, 基于贝叶斯网络理论构建船舶PSC检查滞留风险分析模型. 以东京备忘录(Tokyo MOU)中2014~2017年船舶PSC检查样本数据为基础, 运用R语言bnlearn包进行贝叶斯网络的结构及参数学习. 同时分别执行贝叶斯网络的正向、逆向推理, 定量表示各风险因素与滞留结果之间的相互作用关系, 找出导致船舶滞留的高风险因素, 实现不确定环境下船舶PSC检查滞留风险的全面动态分析. 实证表明, 模型具有较高的精确度, 可为检查人员的滞留决策及航运公司的安全风险管理提供有效依据.