A DFT study on mechanisms of CO2 coupling with propargylic alcohols using alkali carbonates

The mechanisms of CO₂ coupling with the propargylic alcohol using alkali carbonates M₂CO₃ (M = Li, Na, K, Cs) have been investigated by means of density functional theory calculations. The calculations reveal that the target product tetronic acid (TA) is yielded through two stages: (a) the formation of the α-alkylidene cyclic carbonate (αACC) intermediate via Cs₂CO₃-mediated carboxylative cyclization of the propargylic alcohol with CO₂, and (b) the conversion of the αACC intermediate with Cs₂CO₃ to produce the cesium salt of the TA. Since the overall kinetic barriers for the two stages are comparable and affordable, the excellent chemoselectivity to the TA should be primarily originated from the high thermodynamic stability of the cesium salt of the TA. Moreover, relative to the TA, the possibility to yield the by-product acyclic carbonate can be excluded due to the both kinetics and thermodynamic inferiority. This result is different from the organic base-mediated reaction. Alternatively, our calculations predict that CsHCO₃ together generated with the cesium salt of the TA might also be an available mediating reagent for the incorporation of CO₂ with the propargylic alcohol. Compared to other alkali carbonates M₂CO₃ (M = Li, Na, K), the stronger basicity of Cs₂CO₃ and the lower ionic potential of cesium ion can raise the effective concentration of the αACC intermediate, and thus the conversion of the αACC intermediate into the cesium salt of the TA can be achieved with high yield.     

355nm Nd∶YAG激光在H_2中的高效一级斯托克斯转换

对脉冲Nd∶YAG激光(355 nm)在H2和H2∶He-Ar混合气体中的受激拉曼散射(SRS)进行了研究。在0.5 MPa的氢气中,同时测量到从二级反斯托克斯到三级斯托克斯的多波长输出,其总转化效率达88%;而高压下只剩下一级和二级斯托克斯输出,其中二级斯托克斯最大能量转化效率达44%(对应量子效率为63%)。由于高级斯托克斯的竞争,纯氢气中一级斯托克斯的最大能量转换效率不超过43%。通过向3 MPa氢气中掺入2 MPaAr气后,很好地抑制了二级斯托克斯的产生,从而获得了能量转换效率高达71%(对应量子效率为83%)的一级斯托克斯输出。对四波混频和级联受激拉曼散射在氢气多级斯托克斯产生中的作用以及惰性气体对它们的影响进行了讨论。     

Holomorphic map with unipotent jacobian matrices in C 3

We prove that the holomorphic unipotent Jacobian conjecture is valid when n = 3.     

生存轨道与集值映象的不动点

基于无穷维空间中的生存定理，我们研究了集值映象的不动点，得到了一个新的不动点定理，推广和改进了[1]和[5]中的相应结果。     

关于有界域的逆紧映照

本文对近20年来多复变函数的一个发展迅速的数学热门分支－逆紧映照作了一个回顾和整理。这是作者继续从事此方向研究的先声，也希望本文能为有志于此的研究者提供一些便利。本文从经典的结果开始，通过对逆紧映照在边界上的开拓及分支点的分布的讨论，详细地阐述了这些年来关于逆紧映照何时成为双全纯映照的若干结果。最后，对近年来关于逆紧映照另外的一些工作进行了简单的介绍。     

提前还贷及其隐含期权的分析

可提前还款的定期贷款是隐含着期权的利率衍生物，本文建立CIR利率模型下可提前还款的定期贷款的数学模型，通过离散偏微分方程，建立了模型的计算方法，讨论了随机利率对提前还贷的影响．     

Stability and bifurcation in a delayed predator-prey system with Beddington-DeAngelis functional response

We consider a delayed predator-prey system with Beddington-DeAngelis functional response. The stability of the interior equilibrium will be studied by analyzing the associated characteristic transcendental equation. By choosing the delay τ as a bifurcation parameter, we show that Hopf bifurcation can occur as the delay τ crosses some critical values. The direction and stability of the Hopf bifurcation are investigated by following the procedure of deriving normal form given by Faria and Magalhães. An example is given and numerical simulations are performed to illustrate the obtained results.     

Simulation of island aggregation influenced by substrate temperature, incidence kinetic energy and intensity in pulsed laser deposition

Using kinetic Monte Carlo method, we have simulated a pulsed energetic growth process in pulsed laser deposition. During the growth of film, substrate temperature mainly influences upon film morphology by directly enhancing the adatom mobility through the temperature-dependent thermal vibration. By contrast, the effect of incidence kinetic energy on film growth is complex resulting from the collisions between the incident particles and the adatoms. The results show that improving incident kinetic energy cannot significantly accelerate the migration rate of adatom but change surface microstructure and promote single adatom formation resulting in more island aggregation density. Moreover, since pulse-influx characterizes pulsed laser deposition, the intensity per pulse contributes to the evolvement of nucleation density and the results illustrate that a general scaling law different from ordinary power law still exists in energetic growth of pulsed laser deposition.