石墨烯-纳米探针相互作用有限元准静态计算

纳米尺度探针是研究纳米薄膜材料的重要工具.针对纳米探针和石墨烯相互作用有限元模型静态计算中难以收敛的困难,应用动态显式算法通过间歇式探针进给方式进行能量耗散,得出静态计算结果.模型中界面作用力由界面黏结能和原子间作用势导出并植入Abaqus软件中界面作用子程序,实现对石墨烯、探针,基体系统内相互作用的仿真计算.通过对比计算结果和实验数据,对实验结果给出了一致性解释.     

Murrell-Sorbie势下He-HCl碰撞体系微分散射截面的研究

根据在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HCl相互作用能数据,作者采用Murrell-Sorbie势函数形式拟合了He原子与HCl分子相互作用的各向异性势,并与其它势模型进行了比较;然后采用公认的精确度较高的CC近似方法计算了He-HCl碰撞体系的微分散射截面,总结了非弹性微分散射截面的变化规律.研究表明:采用拟合的各向异性势计算的微分散射截面与实验结果符合得很好.拟合势不但表达形式简洁,而且较好地描述了He-HCl系统相互作用的各向异性特征;利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题.对进一步研究原子与分子相互作用的机制有一定的参考价值.     

奇异性核物理前沿问题

简要评述奇异性核物理的几个前沿问题,包括Λ超核能谱精细结构与ΛN相互作用提取问题,自由YN势的改进问题、K核问题、Σ超子-核势问题、Λ超子-Λ超子相互作用强度问题、中子星内部奇异粒子成分问题等.     

He-NO碰撞体系分波截面的理论计算

首先用Huxley势函数拟合在RCCSD(T)/aug-cc-pVTZ bf理论水平下计算的He-NO相互作用能数据,从而得到了He原子与NO分子相互作用各向异性势;然后用密耦近似方法计算了He-NO碰撞体系的总分波截面、弹性分波截面和非弹性分波截面,并总结了分波截面的变化规律.计算结果表明,拟合势较好地描述了He-NO系统相互作用的各向异性特征,利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题,对进一步研究原子与分子碰撞机理有一定参考价值.     

He-HBr体系各向异性势及非弹性散射截面的理论研究

首先用BFW势函数形式拟合在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HBr相互作用能数据,得到了He原子与HBr分子各向异性势;并与ESMSV势进行比较,验证了拟合势的可靠性;然后采用公认的精确度较高的CC近似方法计算了He-HBr碰撞体系能量在150meV下He原子和HBr分子碰撞的转动激发微分截面和分波截面,总结了该碰撞体系非弹性散射截面的变化规律.研究表明:①拟合势较好地描述了He-HBr系统相互作用的各向异性特征;利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题.②低激发态被激发的几率要远远大于高激发态被激发的几率;激发态越高,大角散射的几率越大.③尾部效应仅在低激发态中产生,高激发态不产生尾部效应.     

Nb掺杂对TiO2/NiTi界面电子结构影响的第一性原理计算

采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了Nb掺杂对TiO2/NiTi界面电子结构的影响.体系生成能的计算结果表明,4种TiO2/NiTi界面结构中,NiTi中Ti原子和TiO2中O原子相邻的界面,即Ti/O界面的生成能最大,结构最稳定.在Ti/O界面结构优化的基础上,态密度、电荷分布以及集居数的计算结果均表明:Nb原子取代界面上的Ti原子后,界面原子之间的结合力增强,且界面附近的基体和氧化层中原子之间的相互作用也增加,有利于促进NiTi合金抗氧化性能的提高.     

He-HCl体系各向异性势及分波散射截面的理论研究

首先用BFW势函数形式拟合了在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HCl相互作用能数据，获得了He原子与HCl分子相互作用的各向异性势；然后采用CC近似方法计算了He-HCl碰撞体系的微分散射截面和分波散射截面，并总结了分波散射截面的变化规律.结果表明，拟合势不但表达形式简洁，而且较好地描述了He-HCl系统相互作用的各向异性特征；利用碰撞体系分子间势的量子化学从头计算结果，可解决势能参数难以确定的问题.对进一步研究原子与分子碰撞机理有一定参考价值. 关键词： 各向异性势 势能参数 密耦近似 分波散射截面     

He-NO碰撞体系微分截面的理论计算

首先用Huxley势函数形式拟合了在RCCSD(T)/aug-cc-pVTZ+bf理论水平下计算的He-NO相互作用能数据，获得了He原子与NO分子相互作用的各向异性势，然后采用密耦近似方法计算了He-NO碰撞体系的总微分截面、弹性微分截面和非弹性微分截面，并总结了微分散射截面的变化规律. 结果表明，拟合势不但表达形式简洁，而且较好地描述了He-NO系统相互作用的各向异性特征；利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题，对进一步研究原子与分子碰撞机理有一定参考价值. 关键词： 各向异性势 势能参数 密耦近似 微分截面     

He-HF碰撞体系相互作用势及散射截面的理论研究

首先以与散射数据和实验结果符合较好的BFW势为依据,拟合了He-HF碰撞体系相互作用的ESMSV势,并与其它势进行比较,验证了拟合势的可靠性;然后采用密耦近似方法计算了不同势下He原子和基态HF分子碰撞的散射截面,并将计算结果与散射实验数据作了比较;最后研究了该碰撞体系散射截面的变化规律.研究表明:拟合势能较好地描述He-HF系统相互作用的基本特征.     

17F和18Ne与质子的弹性散射角分布

采用逆运动学方法对放射性核束¹⁷F和¹⁸Ne与质子进行弹性散射实验,得到了实验测量微分截面.用较准确描述放射性核素性质的CH89参数化的光学势为初始光学势,用扭曲波玻恩近似的理论计算程序DWUCK4和自动参数搜索程序ABOD对实验数据进行光学势参数理论拟合,得到了与实验数据相符合的光学势参数.将得到的光学势参数进行分析,得到了17F和18Ne实势相互作用均方根半径分别为3.239fm和3.317fm.     

Scattering length for Lennard-Jones potentials

We present an exact procedure that allows one to calculate the scattering length for any potential expressed as an algebraic sum of inverse powers of the inter-atomic distance. We apply it to (12, s) Lennard-Jones potentials, with different values of s. The procedure is suitable for a very precise determination of the intensities of the potential corresponding to zeros or poles of the scattering length.     

Modelling of thermal conductance during microthermal machining with scanning thermal microscope using an inverse methodology

In this study, a general methodology for determining the thermal conductance between the probe tip and the workpiece during microthermal machining using Scanning Thermal Microscopy (SThM) has been proposed. The processing system was considered as an inverse heat conduction problem with an unknown thermal conductance. Temperature dependence for the material properties and thermal conductance in the analysis of heat conduction is taken into account. The conjugate gradient method is used to solve the inverse problem. Furthermore, this methodology can also be applied to estimate the thermal contact conductance in other transient heat conduction problems, like metal casting process, injection molding process, and electronic circuit systems.     

A scalable framework for the solution of stochastic inverse problems using a sparse grid collocation approach

Experimental evidence suggests that the dynamics of many physical phenomena are significantly affected by the underlying uncertainties associated with variations in properties and fluctuations in operating conditions. Recent developments in stochastic analysis have opened the possibility of realistic modeling of such systems in the presence of multiple sources of uncertainties. These advances raise the possibility of solving the corresponding stochastic inverse problem: the problem of designing/estimating the evolution of a system in the presence of multiple sources of uncertainty given limited information.A scalable, parallel methodology for stochastic inverse/design problems is developed in this article. The representation of the underlying uncertainties and the resultant stochastic dependant variables is performed using a sparse grid collocation methodology. A novel stochastic sensitivity method is introduced based on multiple solutions to deterministic sensitivity problems. The stochastic inverse/design problem is transformed to a deterministic optimization problem in a larger-dimensional space that is subsequently solved using deterministic optimization algorithms. The design framework relies entirely on deterministic direct and sensitivity analysis of the continuum systems, thereby significantly enhancing the range of applicability of the framework for the design in the presence of uncertainty of many other systems usually analyzed with legacy codes. Various illustrative examples with multiple sources of uncertainty including inverse heat conduction problems in random heterogeneous media are provided to showcase the developed framework.     

Development of the reaction time accelerating molecular dynamics method for simulation of chemical reaction

We present a novel and efficient method to integrate chemical reactions into molecular dynamics to simulate chemical reaction systems. We have dubbed this method RTAMD, an acronym for reaction time accelerating molecular dynamics. The methodology we propose here requires no more than the knowledge of the empirical intermolecular potentials for the species at play as well as the elementary reaction path among them. Bond formation during the simulation is performed by changing the inter-atomic potentials from those of the non-bonded species to those of the bonded ones, and a reaction is deemed to occur by the distance separating the bond forming atoms. In this way the energy barrier for a reaction is no longer considered; the estimation of the reaction rate, however, is possible by introducing the principles of the transition state theory. The simplicity of the present scheme to simulate chemical reactions enables it to be used in large-scale MD simulations involving a large number of simultaneous chemical reactions and to evaluate kinetic parameters. In this paper, the basic theory of the method is presented and application to simple equiatomic reaction system where the reaction rates were estimated was illustrated.     

Estimating thermal transport in deep X-ray lithography with an inversion method

This study proposes a general methodology for estimating the depth profile of the heat source of the thermal transport system during deep X-ray lithography. The exposure process in a lithography system is considered as an inverse heat conduction problem with an unknown heat source. The conjugate gradient method is used to solve the inverse problem. Numerical results confirm that the method proposed herein can accurately estimate the heat source even involving the inevitable measurement errors. Furthermore, this methodology can also be applied to estimate the local distribution of temperatures when using scanning thermal microscopy (SThM) to microthermally machine materials and will contribute to increase the quality of microthermally machined products. In addition, a thermomechanical data-storage system, which utilizes a resistively heated atomic-force-microscopy (AFM) cantilever tip to read and write data bits, can also adopt this inverse methodology to control the temperature of a polymer substrate.     

Multi-bright-dark soliton solutions to the AB system in nonlinear optics

The AB system is the basic integrable model to describe unstable baroclinic wave packets in geophysical fluids and the propagation of mesoscale gravity flows in nonlinear optics. On the basis of the spectral analysis of a Lax pair and the inverse scattering method, we establish the Riemann–Hilbert problem of the AB system. Then, the inverse problems are formulated and solved with the aid of the Riemann–Hilbert problem, from which the potentials can be reconstructed according to the asymptotic expansion of the sectional analytic function and the related symmetry relations. As an application, we obtain the multi-bright-dark soliton solutions to the AB system in the reflectionless case and discuss the dynamic behavior of elastic soliton collisions by choosing appropriate free parameters.     

On a method for solving the inverse problem in potential scattering

A method for solving the inverse problem in the non-relativistic elastic scattering theory, using the analytic and asymptotic properties of the scattering amplitude is proposed and the influence of the discontinuity parameters of the scattering amplitude on the properties of the resulting potentials is discussed. The case with spherically symmetric forces and without bound states is considered. The possibility for solving the inverse problem by this method, leading to the singular repulsive potentials is mentioned.     

Three-dimensional Laplace’s potentials in a complex representation

A new analytic method for constructing wide classes of three-dimensional Laplace’s potentials that admit a closed representation in terms of elementary functions is developed. These classes are especially useful in designing electron-optics devices on the basis of inverse problems of particle dynamics, in which case there arises an ill-posed Cauchy problem for Laplace’s equation, this problem involving an analytic continuation of the sought potential from a plane to three-dimensional space.     

Comparison of iterative inverse coarse-graining methods

Deriving potentials for coarse-grained Molecular Dynamics (MD) simulations is frequently done by solving an inverse problem. Methods like Iterative Boltzmann Inversion (IBI) or Inverse Monte Carlo (IMC) have been widely used to solve this problem. The solution obtained by application of these methods guarantees a match in the radial distribution function (RDF) between the underlying fine-grained system and the derived coarse-grained system. However, these methods often fail in reproducing thermodynamic properties. To overcome this deficiency, additional thermodynamic constraints such as pressure or Kirkwood-Buff integrals (KBI) may be added to these methods. In this communication we test the ability of these methods to converge to a known solution of the inverse problem. With this goal in mind we have studied a binary mixture of two simple Lennard-Jones (LJ) fluids, in which no actual coarse-graining is performed. We further discuss whether full convergence is actually needed to achieve thermodynamic representability.     

Inverse Scattering Transform for the Discrete Focusing Nonlinear Schrödinger Equation with Nonvanishing Boundary Conditions

In this article we develop the direct and inverse scattering theory of the Ablowitz-Ladik system with potentials having limits of equal positive modulus at infinity. In particular, we introduce fundamental eigensolutions, Jost solutions, and scattering coefficients, and study their properties.We also discuss the discrete eigenvalues and the corresponding norming constants. We then go on to derive the left Marchenko equations whose solutions solve the inverse scattering problem. We specify the time evolution of the scattering data to solve the initial-value problem of the corresponding integrable discrete nonlinear Schrödinger equation. The one-soliton solution is also discussed.