A Fokas approach to the coupled modified nonlinear Schrödinger equation on the half‐line

In this work, we discuss the coupled modified nonlinear Schrödinger (CMNLS) equation, which describe the pulse propagation in the picosecond or femtosecond regime of the birefringent optical fibers. By use of the Fokas approach, the initial‐boundary value problem for the CMNLS equation related to a 3×3 matrix Lax pair on the half‐line is to be analyzed. Assuming that the solution {u(x,t),v(x,t)} of CMNLS equation exists, we will prove that it can be expressed in terms of the unique solution of a 3×3 matrix Riemann‐Hilbert problem formulated in the plane of the complex spectral parameter λ. Moreover, we also get that some spectral functions s(λ) and S(λ) are not independent of each other but meet a global relationship.     

Approximate controllability for fractional diffusion equations by interior control

We consider the approximate controllability by interior control of a partial differential equation with time derivatives of non-integer order. First, we prove the well-posedness of the inhomogeneous problem for the controlled system. Next, we study the dual system and show a weak type of unique continuation property. Finally, we prove the approximate controllability.     

初始钙-磷物质的量比值对超长羟基磷灰石纳米纤维微观结构的影响

羟基磷灰石(HA)晶体的形核和生长与表面活性剂、初始钙-磷物质的量比值(nCa,0/nP,0)密切相关.因此,本研究以油酸为表面活性剂制备高柔韧超长HA纳米纤维,利用X射线衍射(XRD)、FTIR、场发射扫描电镜(FESEM)和能量色散X射线谱(EDS)探究了不同nCa,0/nP,0对HA纳米纤维微观结构的影响,并基于...     

Understanding the Initial Decomposition Pathways of the n‐Alkane/Nitroalkane Binary Mixture

Addition of nitroalkanes into n‐alkanes can lower the activation barriers of free‐radical production and accelerate the decomposition of n‐alkanes at relatively low temperatures. Four initial decomposition mechanisms of the n‐butane/nitroethane binary mixture were proposed for the promoting effect and considered theoretically at the B3LYP, BB1K, BMK, MPW1K, and M06‐2X levels with MG3S basis set. Energetics above was compared to high‐level CBS‐QB3 and G4 calculations. Calculated results confirm the feasibility of the four initial decomposition pathways: (I) the C? NO₂ bond rupture of nitroethane to produce ethyl and ·NO₂, (II) HONO elimination from nitroethane followed by decomposition to ·OH and ·NO, (III) rearrangement of nitroethane to ethyl nitrite which further dissociates into CH₃CH₂O· and ·NO, and (IV) direct hydrogen‐abstraction of nitroethane with n‐butane.     

初始微观结构缺陷和断裂的温度依赖及相关性

纳米线(NW)结构内的微观结构缺陷对NW的机械性能存在一定的影响。NW断裂位置的预测关系着纳米器件应用的寿命,进而引起了人们的广泛关注。在本工作中,基于统计分析,分别研究了单晶铜纳米线(Cu NW)拉伸过程中出现的断裂位置以及在应力屈服点处产生的初始微观结构缺陷(初始缺陷)的位置对温度的依赖性,进一步探究了两者之间的联系。利用分子动力学(MD)模拟了单晶Cu NW在20~300 K的温度范围内的拉伸状态,共包含6个体系,各温度体系包含300个独立的样本。基于机器学习,采用density-based spatial clustering of applications with noise (DBSCAN)算法,将hexagonal close-packed (hcp)原子划分为各个初始缺陷以进一步确定其位置。统计结果显示,当温度低于50 K时,初始缺陷的位置集中在NW的两端。随着模拟温度的上升,MD模拟结果展现了单晶Cu NW的拉伸过程中的杨氏模量、平均屈服应力、平均势能等机械性能对温度的依赖性。温度的升高进一步促使了更多初始缺陷的产生,并使得初始缺陷的位置由统计分布的两端向中间平均化。与初始缺陷相比,各温度下的断裂位置集中在两端。统计结果表明,模拟的温度范围对NW的断裂位置无明显影响,但对初始缺陷的产生具有明显影响。当温度低于100 K时,初始缺陷的位置分布与断裂位置分布呈现了一致性。由于两者具有不同的温度依赖,其差异随着温度的上升逐渐显现。对不同温度下的微观结构形变行为观察发现,断裂失效明显受到NW两端的表面效应和阻挡效应的影响。最终的断裂位置受塑性形变中后期的影响,与应力屈服区产生的初始缺陷无直接联系。     

甲醇在M@CNTs表面吸附和初步裂解机理的DFT研究

基于密度泛函理论(DFT)研究了 CH3OH在M@CNTs(M= Fe、Co、Ni、Cu、Fe2、Co2、FeCo)表面吸附和初步裂解机理.在M@CNTs表面CH3OH裂解存在C-H、C-O、O-H 3条可能路径.我们计算了CH3OH及中间体在CNTs和M@CNTs表面的吸附能,并计算了3条可能路径下的相关反应热和活化...     

Size‐guided multi‐seed heuristic method for geometry optimization of clusters: Application to benzene clusters

Since searching for the global minimum on the potential energy surface of a cluster is very difficult, many geometry optimization methods have been proposed, in which initial geometries are randomly generated and subsequently improved with different algorithms. In this study, a size‐guided multi‐seed heuristic method is developed and applied to benzene clusters. It produces initial configurations of the cluster with n molecules from the lowest‐energy configurations of the cluster with n − 1 molecules (seeds). The initial geometries are further optimized with the geometrical perturbations previously used for molecular clusters. These steps are repeated until the size n satisfies a predefined one. The method locates putative global minima of benzene clusters with up to 65 molecules. The performance of the method is discussed using the computational cost, rates to locate the global minima, and energies of initial geometries. © 2018 Wiley Periodicals, Inc.     

Self–gravitating fluid flows with Gowdy symmetry near cosmological singularities

We consider self-gravitating fluids in cosmological spacetimes with Gowdy symmetry on the torus T³ and, in this class, we solve the singular initial value problem for the Einstein–Euler system of general relativity, when an initial data set is prescribed on the hypersurface of singularity. We specify initial conditions for the geometric and matter variables and identify the asymptotic behavior of these variables near the cosmological singularity. Our analysis of this class of nonlinear and singular partial differential equations exhibits a condition on the sound speed, which leads us to the notion of sub-critical, critical, and super-critical regimes. Solutions to the Einstein–Euler systems when the fluid is governed by a linear equation of state are constructed in the first two regimes, while additional difficulties arise in the latter one. All previous studies on inhomogeneous spacetimes concerned vacuum cosmological spacetimes only.     

An inverse backward problem for degenerate parabolic equations

This work studies the inverse problem of reconstructing an initial value function in the degenerate parabolic equation using the final measurement data. Problems of this type have important applications in the field of financial engineering. Being different from other inverse backward parabolic problems, the mathematical model in our article may be allowed to degenerate at some part of boundaries, which may lead to the corresponding boundary conditions missing. The conditional stability of the solution is obtained using the logarithmic convexity method. A finite difference scheme is constructed to solve the direct problem and the corresponding stability and convergence are proved. The Landweber iteration algorithm is applied to the inverse problem and some typical numerical experiments are also performed in the paper. The numerical results show that the proposed method is stable and the unknown initial value is recovered very well.© 2017 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 33: 1900–1923, 2017     

一类非线性四阶波动方程初边值问题解的有限时间爆破

研究四阶带有阻尼项的非线性波动方程的解的初边值问题,利用位势井方法,证明了当初值满足一定条件时解发生爆破.将有关该系统爆破性质的研究结果一般化,通过证明得到了该系统较好的性质.