Rotational dynamics of propylene inside Na-Y zeolite cages

We report here the quasielastic neutron scattering (QENS) studies on the dynamics of propylene inside Na-Y zeolite using triple axis spectrometer (TAS) at Dhruva reactor, Trombay. Molecular dynamics (MD) simulations performed on the system had shown that the rotational motion involves energy larger than that involved in the translational motion. Therefore, rotational motion was not observed in our earlier QENS studies on propylene adsorbed Na-Y zeolite using a higher resolution spectrometer at Dhruva. Analysis of the TAS spectra revealed that the quasielastic broadening observed in propylene-loaded zeolite spectra is due to the rotational motion of the propylene molecules. This is consistent with our simulation result. Further, the rotational motion is found to be isotropic. The rotational diffusion coefficient has been obtained.      

对颗粒物质运动的一致性进行控制的随机力场

在颗粒流的研究中引入了一个正态分布的随机力场, 并通过计算机模拟研究了该力场对均匀颗粒流的影响. 结果发现: 随机力场基本上不改变均匀颗粒流的平均密度和速度, 对颗粒流密度的涨落也影响很小. 随机力场对均匀颗粒流的影响主要体现在它可提高速度的涨落, 它与颗粒体系的耗散性质相抗衡, 使颗粒流维持一定的波动能量. 研究结果还显示: 通过随机力场所获得的波动能量并没有均匀分布到各个自由度上, 由于颗粒体系的耗散性质颗粒体系难以达到能均分状态. 关键词： 颗粒物质 随机力 分子动力学模拟     

Influence of basic residues on dissociation kinetics and dynamics of singly protonated peptides: time‐resolved photodissociation study

Product ion yields in postsource decay and time‐resolved photodissociation at 193 and 266 nm were measured for some peptide ions with lysine ([KF₆ + H]⁺, [F₆K + H]⁺, and [F₃KF₃ + H]⁺) formed by matrix‐assisted laser desorption ionization. The critical energy (E₀) and entropy (ΔS^?) were determined by RRKM fitting of the data. The results were similar to those found previously for peptide ions with histidine. To summarize, the presence of a basic residue, histidine or lysine, inside a peptide ion retarded its dissociation by lowering ΔS^?. On the basis of highly negative ΔS^?, presence of intramolecular interaction involving a basic group in the transition structure was proposed. Copyright © 2009 John Wiley & Sons, Ltd.     

超临界水中硫酸钠结晶动力学的分子动力学模拟

在超临界水反应器中，硫酸钠是易造成堵塞的一种常见无机盐，研究其结晶动力学对于防盐沉积反应器的设计具有重要意义.本文采用LAMMPS分子动力学模拟软件研究硫酸钠在超临界水中的微观结晶过程，其中水分子采用SPC/E模型，离子-离子、离子-水分子相互作用采用Coulumb和Lennard-Jones联合势能函数.结果表明：水对离子的静电屏蔽作用随温度升高而增强、随密度减小而减弱；增大超临界水的温度和密度有利于离子扩散，进而促进离子相互碰撞、成核；在模拟的超临界水参数范围内，其成核速率的数量级为10²⁹cm^-3·s^-1，生长速率为(19.8~25.8) m·s^-1.     

Mechanical properties of defective single-layered graphene sheets via molecular dynamics simulation

In this paper, the effects of two main types of structural defects, i.e. Stone–Wales and single vacancy, on the mechanical properties of single-layered graphene sheets (SLGSs) are investigated. To this end, molecular dynamics simulations based on the Tersoff–Brenner potential function and Nose–Hoover thermostat technique are implemented. The results obtained have revealed that the presence of defects significantly reduces the failure strain and the intrinsic strength of SLGSs, while it has a slight effect on Young’s modulus. Furthermore, the examination of loading in both armchair and zigzag directions demonstrated that SLGSs are slightly stronger in the armchair direction and defects have lower effect in this direction. Considering the fracture mechanism, the failure process of defective and perfect graphene sheets is also presented.     

A new finite difference scheme for a dissipative cubic nonlinear Schr"odinger equation

This paper considers the one-dimensional dissipative cubic nonlinear Schrödinger equation with zero Dirichlet boundary conditions on a bounded domain. The equation is discretized in time by a linear implicit three-level central difference scheme, which has analogous discrete conservation laws of charge and energy. The convergence with two orders and the stability of the scheme are analysed using a priori estimates. Numerical tests show that the three-level scheme is more efficient.     

Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers

Employing a simple hydrophobic-polar heteropolymer model, we compare thermodynamic quantities obtained from Andersen and Nosé-Hoover molecular dynamics as well as replica-exchange Monte Carlo methods. We find qualitative correspondence in the results, but serious quantitative differences using the Nosé-Hoover chain thermostat. For analyzing the deviations, we study different parameterizations of the Nosé-Hoover chain thermostat. Autocorrelations from molecular dynamics and Metropolis Monte Carlo runs are also investigated.     

Domain wall motion in ferromagnets modelled by a quintic complex Ginzburg-Landau equation

A quintic complex Ginzburg-Landau equation is derived from a Landau-Lifshitz-Gilbert equation and is used to describe the magnetization dynamics in a one-dimensional uni-axial ferromagnet. Trough the use of suitable approximations, we derive the magnetic solitary wave excitations solutions which have pulse-like shapes. Subsequent numerical simulations reveal domain wall propagation.     

Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds

The hydrogen bond(HB) is an important type of intermolecular interaction, which is generally weak, ubiquitous,and essential to life on earth. The small mass of hydrogen means that many properties of HBs are quantum mechanical in nature. In recent years, because of the development of computer simulation methods and computational power, the influence of nuclear quantum effects(NQEs) on the structural and energetic properties of some hydrogen bonded systems has been intensively studied. Here, we present a review of these studies by focussing on the explanation of the principles underlying the simulation methods, i.e., the ab initio path-integral molecular dynamics. Its extension in combination with the thermodynamic integration method for the calculation of free energies will also be introduced. We use two examples to show how this influence of NQEs in realistic systems is simulated in practice.