固定效应部分线性可加面板数据模型的惩罚二次推断估计

具有较强解释力和灵活性的部分线性可加面板数据模型在各学科领域应用广泛.针对个体内存在相关结构的固定效应部分线性可加面板数据模型,本文在结合幂样条函数和最小二乘虚拟变量(LSDV)法的基础上,利用惩罚二次推断函数(PQIF)法对模型进行估计,在一定的正则条件下,证明了参数估计的渐近正态性和非参数估计的收敛性,Monte Carlo数值模拟显示所述估计方法具有良好的有限样本表现,同时,我们还将估计技术应用于实际数据分析中.     

Periodic nonautonomous differential equations with noninstantaneous impulsive effects

In this paper, we study a new class of periodic nonautonomous differential equations with periodic noninstantaneous impulsive effects. A concept of noninstantaneous impulsive Cauchy matrix is introduced, and some basic properties are considered. We give the representation of solutions to the homogeneous problem and nonhomogeneous problem by using noninstantaneous impulsive Cauchy matrix, and the variation of constants method, adjoint systems, and periodicity of solutions is verified under standard periodicity conditions. Further, we show the existence and uniqueness of solutions of semilinear problem and establish existence result for periodic solutions via Brouwer fixed point theorem and uniqueness and global asymptotic stability via Banach fixed point theorem.     

高速冲击表面处理对金属材料力学性能和组织结构的影响

高速冲击表面处理过程中的应变率对金属材料的宏观力学性能和微观组织结构都具有重要影响。根据当前应变率效应的研究成果,从宏观与微观相结合的角度出发,综述了高速冲击表面处理过程中应变率对金属材料强度和塑性的影响规律,并重点阐述了不同应变率下金属材料内部微观组织结构的演变规律,主要包括晶粒结构、绝热剪切带、相变、位错组态和析出相以及变形孪晶等。此外,还分析了组织结构随应变率的演化和微观变形机制的转变对材料力学性能的强化和弱化机理。最后,对高速冲击表面处理梯度组织的变形特点进行了总结。提出了不同组织结构对材料性能影响的综合效应模型,以期为应变率效应的深入研究奠定基础。     

Dietary Flavonoids: Cardioprotective Potential with Antioxidant Effects and Their Pharmacokinetic,Toxicological and Therapeutic Concerns

Flavonoids comprise a large group of structurally diverse polyphenolic compounds of plant origin and are abundantly found in human diet such as fruits, vegetables, grains, tea, dairy products, red wine, etc. Major classes of flavonoids include flavonols, flavones, flavanones, flavanols, anthocyanidins, isoflavones, and chalcones. Owing to their potential health benefits and medicinal significance, flavonoids are now considered as an indispensable component in a variety of medicinal, pharmaceutical, nutraceutical, and cosmetic preparations. Moreover, flavonoids play a significant role in preventing cardiovascular diseases (CVDs), which could be mainly due to their antioxidant, antiatherogenic, and antithrombotic effects. Epidemiological and in vitro/in vivo evidence of antioxidant effects supports the cardioprotective function of dietary flavonoids. Further, the inhibition of LDL oxidation and platelet aggregation following regular consumption of food containing flavonoids and moderate consumption of red wine might protect against atherosclerosis and thrombosis. One study suggests that daily intake of 100 mg of flavonoids through the diet may reduce the risk of developing morbidity and mortality due to coronary heart disease (CHD) by approximately 10%. This review summarizes dietary flavonoids with their sources and potential health implications in CVDs including various redox-active cardioprotective (molecular) mechanisms with antioxidant effects. Pharmacokinetic (oral bioavailability, drug metabolism), toxicological, and therapeutic aspects of dietary flavonoids are also addressed herein with future directions for the discovery and development of useful drug candidates/therapeutic molecules.     

Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach

We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a flexible water model is parameterised by force-matching to density functional theory-based molecular dynamics simulations. Static and dynamic properties of liquid water at ambient conditions are presented and the role of nuclear quantum effects, exchange-correlation functionals and dispersion corrections are discussed in regards to reproducing the experimental properties of liquid water.     

Can trimethylamine-N-oxide act to influence the self-aggregation of tert-butyl alcohol?

We report classical molecular dynamics simulation studies of aqueous solution consisting of water, tert-butyl alcohol (TBA) and trimethylamine-N-oxide (TMAO). In spite of the fact that both TBA and TMAO molecules have very similar geometry with hydrophobic and hydrophilic groups, they behave very differently in aqueous solutions. Our aim is to see the role of TMAO on the self-aggregation (or association) of TBA molecules. We observe that, TMAO acts to postpone the aggregation of TBA molecules (takes place via the hydrophobic ends) to some extent. Addition of 0.10 mole fraction of TMAO shifts the aggregation concentration of TBA from x_tba = 0.025 to x_tba = 0.06. From the excess coordination number, calculation it is noticed that up to x_tba = 0.06, TBA molecules are favourably solvated by TMAO by replacing water molecules from TBA solvation shell but above this concentration, TBA–TMAO interaction decreases. This is further confirmed by water–TMAO interactions which shows a shift above x_tba = 0.06 indicating more preferred interactions between them. We also observe a noticeable increase in the water–water hydrogen bond life time in presence of TBA molecules indicating more structuring of water molecules.     

Temperature effects of Hamiltonian dark solitons on the stability of holographic solitons in a separate holographic–Hamiltonian soliton pair

We investigate theoretically the temperature effects on the evolution and stability of a separate holographic–Hamiltonian dark–dark or bright–dark soliton pair formed in an unbiased serial photorefractive crystal circuit. Our numerical results show that, for a stable dark–dark or bright–dark soliton pair originally formed in a crystal circuit at given temperatures, when the crystal in which formed a Hamiltonian dark soliton changes, the holographic dark or bright soliton supported by the other crystal tends to evolve into another stable soliton or experiences larger cycles of compression or breaks up into beam filaments or exhibit a common decaying process. The holographic dark soliton is more sensitive to the temperature change than the holographic bright one.     

Long Distance Electronic Effects on the Rotational Potential Barriers Around the Caromatic-Cethylenic Bond

A systematic study of the rotational activation free energy around the C_aromatic-C_ethylenic bond of para-substituted styrene systems is carried out in the present work from a quantum chemistry point of view.

Calculations of the rotational potential barriers in the AM1 approach are developed as function of the electron-donor groups localized on the aromatic ring. Based on these calculations and thermodynamical data, we predict changes in the activation free energy barriers due to the long distance electronic effects of the substituents in acetophenones, cinnamaldehydes and benzalketones according to the following equation:

Our results agree the experimental measurements registered up to date and the standard deviations are similar to experimental determinations.