Structure and dynamics of liquid water with different long-range interaction truncation and temperature control methods in molecular dynamics simulations

We have used molecular dynamics simulations to study the physical properties of modified TIP3P water model included in the CHARMM program, using four different methods-the Ewald summation technique, and three different spherical truncation methods-for the treatment of the long-range interactions. Both the structure and dynamics of the liquid water model were affected by the methods used to truncate the long-range interactions. For some of the methods artificial structuring of the model liquid was observed around the cutoff radius. The model liquid properties were also affected by the commonly applied temperature control methods. Four different methods for controlling the temperature of the system were studied, and the effects of these methods on the bulk properties for liquid water were analyzed. The system size was also found to change the dynamics of the model liquid water. Two control simulations with the SPC/E water model were carried out. The self-diffusion coefficient (D), the radial distribution function (g(OO)), the distance dependent Kirkwood G-factor [G(k)(r)] and the intermolecular potential energy (E(pot)) were determined from the different trajectories and compared with the experimental data.     

Influence of development distance on resolution in thin-layer chromatography

Theoretical equations are given to relate resolution with development distance. Comparative experiments undertaken with quaternary ammonium compounds as test substances and using a selection of basic drugs are presented. As expected, resolution decreases with shorter development distance. However, this effect is less pronounced for compounds with small R_f values and when the spot size at the starting point is kept small. It was also shown that, for correctly assessing resolution in relation to development distance, the amounts of material spotted have to be decreased for shorter development distances.     

二分量BEC原子数密度在射频场作用下的崩塌与复苏现象

研究射频场频率对二分量玻色-爱因斯坦凝聚体(BEC)原子数密度长时间演化特性的影响,研究结果显示当射频场频率较小而时间较长时BEC第二分量原子数密度的演化呈现出量子力学中典型的崩塌与复苏现象;原子数密度在更长时间的动力学行为中,若射频场频率增大,则呈现出崩塌与复苏现象的原子数密度震荡曲线整体逐渐下降.     

超长PN码的延迟–等待直接捕获方法

提出了一种新的直序扩频体制卫星导航定位系统中超长PN码序列的快速直接捕获方法，即通过估计本地与卫星时间偏差来确定延迟时间，从而预置本地伪码的“延迟一等待”捕获法。文章深入分析了该方案实现的主要技术细节和捕获性能。     

Suppressing one‐bond homonuclear 13C,13C scalar couplings in the J‐HMBC NMR experiment: application to 13C site‐specifically labeled oligosaccharides

Site‐specific ¹³C isotope labeling is a useful approach that allows for the measurement of homonuclear ¹³C,¹³C coupling constants. For three site‐specifically labeled oligosaccharides, it is demonstrated that using the J‐HMBC experiment for measuring heteronuclear long‐range coupling constants is problematical for the carbons adjacent to the spin label. By incorporating either a selective inversion pulse or a constant‐time element in the pulse sequence, the interference from one‐bond ¹³C,¹³C scalar couplings is suppressed, allowing the coupling constants of interest to be measured without complications. Experimental spectra are compared with spectra of a nonlabeled compound as well as with simulated spectra. The work extends the use of the J‐HMBC experiments to site‐specifically labeled molecules, thereby increasing the number of coupling constants that can be obtained from a single preparation of a molecule. Copyright © 2014 John Wiley & Sons, Ltd.     

Improved estimation of duality gap in binary quadratic programming using a weighted distance measure

We present in this paper an improved estimation of duality gap between binary quadratic program and its Lagrangian dual. More specifically, we obtain this improved estimation using a weighted distance measure between the binary set and certain affine subspace. We show that the optimal weights can be computed by solving a semidefinite programming problem. We further establish a necessary and sufficient condition under which the weighted distance measure gives a strictly tighter estimation of the duality gap than the existing estimations.     

Resource allocation model and double-sphere crowding distance for evolutionary multi-objective optimization

Convergence speed and diversity of nondominated solutions are two important performance indicators for Multi-Objective Evolutionary Algorithms (MOEAs). In this paper, we propose a Resource Allocation (RA) model based on Game Theory to accelerate the convergence speed of MOEAs, and a novel Double-Sphere Crowding Distance (DSCD) measure to improve the diversity of nondominated solutions. The mechanism of RA model is that the individuals in each group cooperate with each other to get maximum benefits for their group, and then individuals in the same group compete for private interests. The DSCD measure uses hyper-spheres consisting of nearest neighbors to estimate the crowding degree. Experimental results on convergence speed and diversity of nondominated solutions for benchmark problems and a real-world problem show the efficiency of these two proposed techniques.