Directional hydrogen bonding in the MM3 force field: II

Extensive calculations on hydrogen bonded systems were carried out using the improved MM3 directional hydrogen bond potential. The resulting total function was reoptimized. Comparisons of the hydrogen bonding potential function from ab initio calculations (MP2/6-31G**); the original MM3(89); and the reoptimized MM3 force field MM3(96), for a variety of C, N, O, and Cl systems including the formamide dimer and formamide–water complex, are described herein. Hydrogen bonding is shown to be a far more complicated and ubiquitous phenomenon than is generally recognized. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1001–1016, 1998     

Ab initio calculations and molecular mechanics (MM3) force field development for ammonium and protonated aliphatic amines

The geometries and vibrational frequencies of 11 training molecules containing the ammonium ion moiety were calculated at the MP2/6-31+G* level of theory. Various torsional energy profiles were also calculated using this basis set. From those ab initio calculations, a molecular mechanics (MM3) force field was developed using our Parameter Analysis and Refinement Toolkit System (PARTS). Using this set of parameters, the MM3 force field was found to well reproduce the molecular geometries and vibrational spectra for the all training molecules. CPU time was reduced from days to seconds. The availability of this new force field dramatically increases the feasibility of the computer-assisted drug design involving ammonium and protonated amino groups. © 1997 by John Wiley & Sons, Inc. J Comput Chem 18 : 1371–1391, 1997     

一个有趣的力学实验

介绍一种由矿泉水瓶制作奇异转动的力学实验, 用两个互相垂直的简谐振动的合成来解释其转动的原理, 制作模型并进行验证, 得出木棒摩擦矿泉水瓶时, 瓶盖上的叶片同时参与了两个不同方向的振动, 这两个振动合成的结果使得瓶盖上的叶片发生转动的结论.     

N = 4 Supersymmetric Morse Oscillator and Its Spectrum-Generating Algebra

In this paper N = 4 supersymmetry of generalized Morse oscillators in one dimension is studied. Both bound states and scattering states of its four superpartner Hamiltonians are analyzed by using unitary irreducible representations of the noncompact Lie algebra su(1,1). The spectrum-generating algebra governing the Hamiltonian of the N = 4 supersymmetric Morse oscillator is shown to be connected with the realization of Lie superalgebra osp(1,2)or B(0,1) in terms of the variables of a supersymmetric two-dimensional harmonic oscillator.     

双基推进剂的高应变率力学特性及其含损伤ZWT本构

为了解双基推进剂在冲击载荷下的力学特性及本构行为,利用材料试验机和分离式霍普金森压杆（SHPB）对双基推进剂进行了单轴压缩实验,并对实验数据的有效性进行了检验。用二波法对实验数据进行处理,得到了双基推进剂的应力应变曲线。实验结果表明:双基推进剂具有明显的应变率相关性,动态下屈服应力与静态下相比明显提高,且屈服应力表现为应变率对数的双线性关系;双基推进剂屈服应变表现为延脆转换特性,在低应变率下表现为延展性,高应变率下表现为冲击脆化特性。利用含损伤朱王唐（ZWT）本构模型对实验结果进行了拟合,得到了模型中的本构参数,并对损伤因子项进行了分析。通过模型预测曲线与实验曲线的对比,发现含损伤ZWT本构能较好地描述双基推进剂在0～0.14应变范围内的力学特性。     

Mixed ab initio QM/MM modeling using frozen orbitals and tests with alanine dipeptide and tetrapeptide

Methodology is discussed for mixed ab initio quantum mechanics/molecular mechanics modeling of systems where the quantum mechanics (QM) and molecular mechanics (MM) regions are within the same molecule. The ab initio QM calculations are at the restricted Hartree–Fock level using the pseudospectral method of the Jaguar program while the MM part is treated with the OPLS force fields implemented in the IMPACT program. The interface between the QM and MM regions, in particular, is elaborated upon, as it is dealt with by “breaking” bonds at the boundaries and using Boys-localized orbitals found from model molecules in place of the bonds. These orbitals are kept frozen during QM calculations. Results from tests of the method to find relative conformational energies and geometries of alanine dipeptides and alanine tetrapeptides are presented along with comparisons to pure QM and pure MM calculations. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 1468–1494, 1999     

利用液体炸药爆轰制备石墨烯薄片

强氧化性酸的环境下,石墨易形成石墨层间化合物(GICs),利用石墨这一特性,将天然石墨置于发烟硝酸中,并加入硝基甲烷,配制成液体炸药,使用塑料容器盛装后放入爆轰反应釜中引爆。收集爆轰产物,并利用XRD、EDX、SEM、TEM、Raman光谱、比表面积与孔隙度分析仪进行分析,结果显示:制备出的石墨烯具有良好的晶体特性并呈现极薄的片状结构,其比表面积达到天然石墨的9.16倍,平均厚度约为14.73 nm。     

Entropic Dynamics: Quantum Mechanics from Entropy and Information Geometry

Entropic Dynamics (ED) is a framework in which Quantum Mechanics (QM) is derived as an application of entropic methods of inference. The magnitude of the wave function is manifestly epistemic: its square is a probability distribution. The epistemic nature of the phase of the wave function is also clear: it controls the flow of probability. The dynamics is driven by entropy subject to constraints that capture the relevant physical information. The central concern is to identify those constraints and how they are updated. After reviewing previous work I describe how considerations from information geometry allow us to derive a phase space geometry that combines Riemannian, symplectic, and complex structures. The ED that preserves these structures is QM. The full equivalence between ED and QM is achieved by taking account of how gauge symmetry and charge quantization are intimately related to quantum phases and the single‐valuedness of wave functions.     

The stochastic energy-Casimir methodLa méthode d'énergie-Casimir stochastique

In this paper, we extend the energy-Casimir stability method for deterministic Lie–Poisson Hamiltonian systems to provide sufficient conditions for stability in probability of stochastic dynamical systems with symmetries. We illustrate this theory with classical examples of coadjoint motion, including the rigid body, the heavy top, and the compressible Euler equation in two dimensions. The main result is that stable deterministic equilibria remain stable in probability up to a certain stopping time that depends on the amplitude of the noise for finite-dimensional systems and on the amplitude of the spatial derivative of the noise for infinite-dimensional systems.     

Static and dynamic behaviour of nonlocal elastic bar using integral strain-based and peridynamic models

The static and dynamic behaviour of a nonlocal bar of finite length is studied in this paper. The nonlocal integral models considered in this paper are strain-based and relative displacement-based nonlocal models; the latter one is also labelled as a peridynamic model. For infinite media, and for sufficiently smooth displacement fields, both integral nonlocal models can be equivalent, assuming some kernel correspondence rules. For infinite media (or finite media with extended reflection rules), it is also shown that Eringen's differential model can be reformulated into a consistent strain-based integral nonlocal model with exponential kernel, or into a relative displacement-based integral nonlocal model with a modified exponential kernel. A finite bar in uniform tension is considered as a paradigmatic static case. The strain-based nonlocal behaviour of this bar in tension is analyzed for different kernels available in the literature. It is shown that the kernel has to fulfil some normalization and end compatibility conditions in order to preserve the uniform strain field associated with this homogeneous stress state. Such a kernel can be built by combining a local and a nonlocal strain measure with compatible boundary conditions, or by extending the domain outside its finite size while preserving some kinematic compatibility conditions. The same results are shown for the nonlocal peridynamic bar where a homogeneous strain field is also analytically obtained in the elastic bar for consistent compatible kinematic boundary conditions at the vicinity of the end conditions. The results are extended to the vibration of a fixed–fixed finite bar where the natural frequencies are calculated for both the strain-based and the peridynamic models.