基于LabVIEW无限深势箱中粒子能级与波函数可视化程序设计

编程实现了基于LabVIEW的一维和二维无限深势箱中粒子能级与波函数的可视化程序,该程序能完成粒子量子效应图形化、实时绘制波函数、概率密度波函数及波函数概率区间的精确求解。应用表明:该基于LabVIEW的可视化程序根据势箱中粒子Schrödinger方程及其通解,将书本复杂的理论知识联系实际编程实现波函数图形化和自动完成精确计算任务,该程序改进和优化了教学方法,加强了理论学习效果,提高了教学质量;同时基于LabVIEW开发的可视化程序具有编程直观高效、界面友好、功能易扩展等优点。     

问题式教学法在结构化学教学中的应用：一维势箱中的粒子

一维势箱中的粒子是结构化学课程中的重要内容，包含的知识点多、涉及面广、综合性强，采用“问题式教学法”围绕薛定谔方程的求解和结果讨论进行问题设计，以提出问题为切入点，引导学生通过分析问题和解决问题实现众多知识点的有机关联，加深对量子力学基本原理的认识和理解，取得了较好的教学效果。     

硬核Yukawa流体中胶体粒子间的耗尽势

基于Roth、Evans和Dietrich有关耗尽势的密度泛函理论研究了硬核Yukawa(HCY)流体中胶体粒子间的耗尽势.在极稀溶液条件下,通过计算两个胶体粒子在不同条件下的耗尽势,分析了HCY流体的相关因素对耗尽势的影响.结果表明,胶体粒子与溶剂分子的尺寸比率、HCY流体分子间的相互作用、HCY流体分子的体相密度以及胶体粒子与流体分子之间的相互作用等因素均可对胶体粒子间耗尽势产生显著影响.研究结果可为实验上调控胶体粒子间的相互作用提供可能的线索.     

基于现代信息技术的结构化学一维势箱理论和HMO法“翻转课堂”教学设计

In the article, we presented an instructional design of "Particle in One-Dimensional Box Theory" and "HMO Theory" application based on flipped classroom teaching. The students are instructed to use both "Particle in One-Dimensional Box Theory" and "HMO Theory" to solve the electronic structure of olefins and enhance their understanding of quantum mechanics theory via comparison of "Particle in One-Dimensional Box Theory" and "HMO Theory".     

耗散粒子动力学和纳维边界条件在微米纳米流体力学模拟中的应用

耗散粒子动力学是一种粗粒化的计算模拟方法,在微米和纳米流体力学中有着广泛的应用.由于界面在微小体积流体中的重要性,边界条件的选取在微米和纳米流体的研究中起到了关键性的作用.我们简单地介绍了耗散粒子动力学的模拟方法,并以此为基础,介绍了能够实现纳维边界条件的可调滑移长度的边界条件模拟方法.通过条纹状图案修饰的超疏水表面的流体力学行为研究,和高分子链在微米纳米流体器件中的运动研究2个例子,耗散粒子动力学结合纳维边界条件的模拟方法的实用性和可靠性得到了证实.     

AaDd型氢键流体的统计理论（Ⅳ）：胶体粒子间的耗尽势

基于耗尽势的密度泛函理论研究了AaDd型氢键流体中胶体粒子间的耗尽势.针对胶体稀溶液,通过计算在不同条件下两个胶体粒子间的耗尽势和耗尽力,进一步分析了氢键流体中相关因素对二者的影响.结果表明,胶体粒子与流体分子的尺寸比率、氢键流体的体相密度、氢键键能、质子给体和受体数目以及胶体粒子与流体之间的弱相互作用等因素均可对胶体粒子间耗尽势产生显著影响.     

Lennard-Jones流体中胶体粒子间耗尽势的密度泛函理论研究

基于Roth, Evans和Dietrich有关耗尽势的密度泛函理论研究了Lennard-Jones (L-J)流体中胶体粒子间的耗尽势. 通过计算胶体稀溶液中两个胶体粒子在不同条件下的耗尽势, 进一步分析了L-J流体的相关因素对耗尽势的影响. 结果表明, L-J流体分子的体积分数、胶体粒子与溶剂分子的尺寸比率、L-J流体分子间的相互作用以及胶体粒子与流体分子之间的弱相互作用等因素均可对胶体粒子间耗尽势产生显著影响. 研究结果可为实验上调控胶体粒子间的相互作用提供可能的线索.     

在分子中单电子受到的作用势的理论研究

分子的所有性质都是由分子内的电子和原子核的相互作用及其运动所决定的 .这种相互作用 ,在讨论各种问题中 ,可以用各种各样的作用势来描写 [1～ 9] .分子静电势为分子间的相互作用研究 ,尤其是药物和受体相互作用的研究 ,提供一种非常有用的手段 [1,2 ] .在 Hartree- Fock[3 ,4 ] 方程中的势能项是某个分子轨道上 1个电子所受到的所有原子核和其余电子的作用势 . Slater[5,6] 提出了平均作用势 .Kohn- Sham[7]把单电子轨道引进密度泛函理论中 ,建立了 Kohn- Sham单电子运动方程 .KS轨道上1个电子所受的有效定域势场为该电子与其余电子…     

Boundary conditions in the theory of the relaxation field

The perturbationf _ji ^' generated by an external field in the distribution function is derived by integration of the Onsager-Fuoss equation of continuity. The solution isf _ji ^' (r)=C(I+Ah₁+Bh₂) whereCI is a particular integral andh ₁ andh ₂ are solutions of the homogeneous equation. The physical significance of the boundary conditions which evaluate the constantsA andB is discussed. It is then shown that the conditionf _ji ^' () 0 requiresB=0 and that the condition lim(f _ji ^' /n²) 0 at zero concentration is satisfied if and only ifA=–1.     

结构化学课程中波函数3D图的VRML实现

Using three-dimensional (3D) graphing and molecular modeling softwares, the procedures for presenting the VRML 3D wave functions have been discussed. The interactivities of VRML can help students to observe the characters of wave functions intuitively, which also improve the teaching results of quantum chemistry and electronic structures effectively.     

Molecular Property Optimizations with Boundary Conditions through the Best First Search Scheme

There is an increasing interest in applying quantum chemistry to rationally design novel compounds with some desired characteristics. Furthermore, many applications require more than one property to be optimal. In this Concept, several inverse design strategies, based on the discrete best first search scheme, are introduced that allow for the simultaneous optimization of multiple properties or the optimization of the most vital target property with constraints for secondary properties. A detailed assessment of the different optimization techniques is carried out, and special attention is paid to improve the cost efficacy and performance by tuning the process parameters. Our suggested protocol allows for a more successful optimization routine when additional boundary conditions are desired.     

Controlling Photons in a Box and Exploring the Quantum to Classical Boundary (Nobel Lecture)

Microwave photons trapped in a superconducting cavity constitute an ideal system to realize some of the thought experiments imagined by the founding fathers of quantum physics. The interaction of these trapped photons with Rydberg atoms crossing the cavity illustrates fundamental aspects of measurement theory. The experiments performed with this “photon box” at Ecole Normale Supérieure (ENS) belong to the domain of quantum optics called “Cavity Quantum Electrodynamics”. We have realized the non‐destructive counting of photons, the recording of field quantum jumps, the preparation and reconstruction of “Schrödinger cat” states of radiation and the study of their decoherence, which provides a striking illustration of the transition from the quantum to the classical world. These experiments have also led to the demonstration of basic steps in quantum information processing, including the deterministic entanglement of atoms and the realization of quantum gates using atoms and photons as quantum bits. This lecture starts by an introduction stressing the connection between the ENS photon box and the ion trap experiments of David Wineland, whose accompanying lecture recalls his own contribution to the field of single particle control. I give then a personal account of the early days of Cavity Quantum Electrodynamics before describing the main experiments performed at ENS during the last twenty years and concluding by a discussion comparing our work to other researches dealing with the control of single quantum particles.     

Localization and Spread of the Particle in a Box

The most basic example of a quantum mechanical problem, the one-dimensional particle in a box, is revisited. Three aspects are treated. 1. It is shown that a number of textbooks give an incorrect result for the expectation value of x², and, therefore, do not obtain the correct spread x. Consequently, the verification of the Heisenberg relation is also in error. 2. It is found that textbooks do not mention the origin dependence of expectation values, which is a nuisance, as the problem is evidently treated in the literature with two choices of origin. 3. Superposition of an infinite number of even (cosine) solutions of the one-dimensional particle in the box allows for an analytical demonstration of complete localization of the particle (x = 0).     

Convective Current in a Four-Electrode Electrochemical Cell at Various Boundary Conditions at Anodes

The frequency dependence of the transfer function of an electrochemical cell is studied experimentally and theoretically in the frequency region 0.005 to 1 Hz under conditions of controlled convective diffusion, at various boundary conditions on the anodes. It is shown that the results are independent of the conditions on the anodes at frequencies exceeding a diffusion frequency. On the other hand, the effect of the boundary conditions al low frequencies is substantial. In particular, it is shown that it is feasible to design a cell with a conversion efficiency indefinitely increasing in the direction of lower frequencies.__________Translated from Elektrokhimiya, Vol. 41, No. 8, 2005, pp. 987–992.Original Russian Text Copyright © 2005 by Agafonov, Nesterov.     

DNA Binding Studies and Cytotoxicity of a Dinuclear PtII Diazapyrenium‐Based Metallo‐supramolecular Rectangular Box

The interaction with native DNA of a 2,7‐diazapyrenium‐based ligand 1 and its Pt^II rectangular metallacycle 2 is explored through circular and linear dichroism and fluorescence spectroscopies. The metal‐free ligand 1 binds through intercalation, with a binding constant of approximately 5×10⁵ M ^?1, whereas the metallacycle 2 binds and bends the DNA with a binding constant of 7×10⁶ M ^?1. PCR assays show that metallo‐supramolecular box 2 interferes with DNA transactions in vitro whereas the intercalator 1 does not. The metallacycle is active against four human cancer cell lines, with IC₅₀ values ranging between 3.1 and 19.2 μM and shows similar levels of efficacy, but a different spectrum of activity, to cisplatin.     

Chemical Bonding and Interpretation of Time-Dependent Electronic Processes with Maximum Probability DomainsSCI北大核心CSCD

Tools have been designed obtain information about chemical bonds from quantum mechanical calculations. They work well for solutions of the stationary Schrödinger equation, but it is not clear whether Lewis electron pairs they aim to reproduce survive in time-dependent processes, in spite of the underlying Pauli principle being obeyed in this regime. A simple model of two same-spin non-interacting fermions in a one-dimensional box with an opaque wall, is used to study this problem, because it allows presenting the detailed structure of the wave function. It is shown that ⅰ) oscillations persisting after the Hamiltonian stopped changing produce for certain time intervals states where Lewis electron pairs are spatially separated, and ⅱ) methods (like density analysis, or the electron localization function) that are widely used for describing bonding in the stationary case, have limitations in such situations. An exception is provided by the maximum probability domain (the spatial domain that maximizes the probability to find a given number of particles in it). It is conceptually simple, and satisfactorily describes the phenomenon.