Iterative method for finding the low‐energy conformations based on the concept of molecular volumes

The recently proposed overlapping spheres (OS) method (Raos, N. Croat Chem Acta 1999, 72, 727) finds low‐energy conformations by minimizing the repulsion potential dependent on the free molecular volume inside the sphere with radius R_v. The sphere is situated at the geometrical center of the molecule or at the center of a molecular segment. The method was checked on branched alkanes and cyclic molecules (1,4‐diethylcyclohexane and copper(II) monochelates with N‐alkylated amino acids), yielding in all cases stable conformations with usually lower conformational energy than the “seed” conformations. The simple rules for segmentation of a molecule, based mostly on the topological considerations, were derived from the results of successfull optimizations. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1353–1360, 2000     

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     

壳装炸药殉爆实验和数值模拟

进行了壳装固黑铝炸药殉爆实验,通过观察残留炸药、壳体和见证板变形,判断被发炸药的爆炸情况,得到了炸药临界殉爆距离。建立了壳装炸药殉爆实验计算模型,采用非线性有限元计算方法,对壳装固黑铝炸药殉爆实验进行了数值模拟。计算中采用预设壳体单元破片方法描述主发炸药壳体破片的形成和破片对被发炸药的撞击起爆,炸药临界殉爆距离的计算结果与实验结果基本一致。主要是主发炸药中部的壳体破片撞击到被发炸药,被发炸药起爆位置也在装药中部。炸药壳体厚度主要影响破片速度和质量、被发炸药的防护性能,从而影响炸药临界殉爆距离。 更多还原     

冲击加载下20钢中弹性前驱波衰减与应力松弛行为实验研究

 通过改变样品厚度，对平面冲击加载下20钢的弹性前驱波的波幅衰减和应力松弛进行了实验研究。采用激光速度干涉测速仪（VISAR）实测了样品后自由面速度历史，采样频率达到1 ns，保证了实验结果的准确性。实验结果显示：Hugoniot弹性极限随着传播距离呈指数衰减，在所研究的样品厚度范围内，Hugoniot弹性极限减小了44%；应力松弛行为和弹性前驱波的上升沿时间也依赖于传播距离；冲击加载的强度对材料动态屈服行为的影响很小。     

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     

Harmonic IR spectra from empirical force fields and ab initio dipole-moment derivatives

Infrared spectra simulations require ab initio techniques to get reliable intensities. On the other hand, recent force fields can provide accurate molecular geometries and frequencies. Therefore, it is suggested that these new force fields could be used to simulate infrared spectra, dipole-moment surfaces being described at high levels of theory in order to get satisfactory intensities. As pointed out, for a system with N atoms, the cost of such a simulation would be reduced N-fold with respect to standard quantum approaches. Preliminary calculations based on this scheme are reported here. Encouraging results are obtained since no significant lost of accuracy is noted on going from the ab initio to the molecular mechanics potential energy surface. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 705–711, 1998     

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.     

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。