Numerical examination of the extended phase‐space volume‐preserving integrator by the Nosé‐Hoover molecular dynamics equations

This article illustrates practical applications to molecular dynamics simulations of the recently developed numerical integrators [Phys Rev E 2006, 73, 026703] for ordinary differential equations. This method consists of extending any set of ordinary differential equations in order to define a time invariant function, and then use the techniques of divergence‐free solvable decomposition and symmetric composition to obtain volume‐preserving integrators in the extended phase space. Here, we have developed the technique by constructing multiple extended‐variable formalism in order to enhance the handling in actual simulation, and by constituting higher order integrators to obtain further accuracies. Using these integrators, we perform constant temperature molecular dynamics simulations of liquid water, liquid argon and peptide in liquid water droplet. The temperature control is obtained through an extended version of the Nosé‐Hoover equations. Analyzing the effects of the simulation conditions including time step length, initial values, boundary conditions, and equation parameters, we investigate local accuracy, global accuracy, computational cost, and sensitivity along with the sampling validity. According to the results of these simulations, we show that the volume‐preserving integrators developed by the current method are more effective than traditional integrators that lack the volume‐preserving property. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009     

Spectral Properties of Effective Dynamics from Conditional Expectations

The reduction of high-dimensional systems to effective models on a smaller set of variables is an essential task in many areas of science. For stochastic dynamics governed by diffusion processes, a general procedure to find effective equations is the conditioning approach. In this paper, we are interested in the spectrum of the generator of the resulting effective dynamics, and how it compares to the spectrum of the full generator. We prove a new relative error bound in terms of the eigenfunction approximation error for reversible systems. We also present numerical examples indicating that, if Kramers–Moyal (KM) type approximations are used to compute the spectrum of the reduced generator, it seems largely insensitive to the time window used for the KM estimators. We analyze the implications of these observations for systems driven by underdamped Langevin dynamics, and show how meaningful effective dynamics can be defined in this setting.     

Extended Lattice Boltzmann Model

Conventional lattice Boltzmann models for the simulation of fluid dynamics are restricted by an error in the stress tensor that is negligible only for small flow velocity and at a singular value of the temperature. To that end, we propose a unified formulation that restores Galilean invariance and the isotropy of the stress tensor by introducing an extended equilibrium. This modification extends lattice Boltzmann models to simulations with higher values of the flow velocity and can be used at temperatures that are higher than the lattice reference temperature, which enhances computational efficiency by decreasing the number of required time steps. Furthermore, the extended model also remains valid for stretched lattices, which are useful when flow gradients are predominant in one direction. The model is validated by simulations of two- and three-dimensional benchmark problems, including the double shear layer flow, the decay of homogeneous isotropic turbulence, the laminar boundary layer over a flat plate and the turbulent channel flow.     

Kinetic and equilibrium studies of urea adsorption onto activated carbon: Adsorption mechanism

We found that activated carbon effectively removed urea from solution and that urea adsorption onto activated carbon followed a pseudo-second-order kinetic model. We classified the urea adsorption on activated carbon as physical adsorption and found that it was best described by the Halsey adsorption isotherm, suggesting that the multilayer adsorption of urea molecules on the adsorption sites of activated carbon best characterized the adsorption system. The mechanism of adsorption of urea by activated carbon involved two steps. First, an amino (–NH₂) group of urea interacted with a carbonyl (–C?O) group and a hydroxyl (?OH) group on the surface of activated carbon via dipole–dipole interactions. Next, the –C?O group of the urea molecule adsorbed to the activated carbon interacted with another –NH₂ group from a second urea molecule, leading to multilayer adsorption.     

Hydrothermal synthesis of nitrogen-doped carbon dots as a sensitive fluorescent probe for the rapid,selective determination of Hg2+

In the present work, a green synthetic method for producing nitrogen-doped carbon dots (NCDs) by using ammonium citrate and urea is introduced. The obtained NCDs were characterised by transmission electron microscopy, Fourier transform infrared spectra, UV–vis absorption and fluorescence spectra. The results showed that the prepared NCDs were spherical with a size of about 3.5 nm, emitting strong and stable blue fluorescence when excited at 352 nm. It was noting that the NCDs enable sensitive and selective determination of Hg²⁺ in tap water with a linear range of 0.01–5 mg L^?1 based on a possible charge transfer process. The detection limit was 9.4 µg L^?1.     

降阶扩展卡尔曼滤波算法在船用INS/GPS组合导航系统中的应用

TNNS(真航向导航系统)由MS860接收机、INS及处理数据的PC/104架构的嵌入式工控机构成。针对TNNS推导了INS(惯性导航系统)的误差模型,提出了适合于TNNS的降阶扩展卡尔曼滤波算法组合GPS和INS。系统在东海作了三次海试,软件及滤波算法平台由C/C 编制。海上试验表明,组合滤波后,INS的位置误差由100m降低到40m以下;进行最优化滤波后的航向误差σ由原来的0.105°减小为0.034°,纵横摇的误差也大幅减小。整个海试结果表明,在TNNS中组合GPS/INS采用的降阶扩展卡尔曼滤波算法,大幅提高了系统精度和可靠性。     

An efficient and mild protocol for the synthesis of unsymmetrical ureas in the absence of catalyst and additives

<正>A new practical method for the synthesis of unsymmetrical ureas was achieved by reaction of phenylurea with primary and secondary amines under neutral and mild condition in very good yields.The reaction took place in refluxing dioxane and does not require any catalyst or additives.     

Homogeneous methylation of wood pulp cellulose dissolved in LiOH/urea/H2O

Spruce sulphite cellulose (number average degree of polymerization 620) dissolved in an aqueous solution of 8% (w/w) LiOH*H₂O and 12% (w/w) urea was methylated with dimethyl sulphate (DMS). By varying the reaction temperature between 22 and 50 °C, the molar ratio between 9 and 15 mol DMS per mol anhydroglucose unit, and the reaction time from 4 to 24 h, methyl cellulose (MC) with degree of substitution (DS) values in the range of 1.07 and 1.59 was prepared. The chemical structure of MC was analysed by FTIR and ¹H NMR spectroscopy. The turbidity (given in nephelometric turbidity units, NTU) of the aqueous solution of MC reached an optimum of 10 NTU for a product obtained with 12 mol DMS/mol AGU at 50 °C. GPC measurements revealed polymer degradation to a certain extent. The intrinsic viscosity and the Huggins constant k of the MC samples increased with increasing DS value. The MC samples possess k values higher than 0.8, indicating association of the polymer chain. The zero-shear viscosity decreased with increase of both temperature and the amount of methylation agent due to the depolymerization. During the heating/cooling cycle (20-90 °C) of the aqueous solutions of MC, it was observed that samples synthesized at 22 °C with DS values lower than 1.3 did not undergo phase separation in aqueous solution. Phase separation hysteresis with a precipitation temperature up to 80 °C was obtained for aqueous solutions of MC with DS values between 1.07 and 1.66 synthesized at higher temperatures. The functionalization pattern determined by GLC of the corresponding partially methylated glucitol acetates is close to randomness and comparable with those of commercial MC samples.     

Ku波段扩展互作用速调管设计

 微波电真空器件随着频率的升高,不但聚焦系统难以实现,而且其输出增益和带宽都受到很大的限制,要解决该问题,建议采用扩展互作用速调管,采用分布作用谐振腔技术来扩展其工作带宽和提高增益。利用CST和粒子模拟(PIC)3维软件对其工作在Ku波段扩展互作用速调管进行了设计和仿真,在工作电压30 kV、束流8.5 A的条件下,聚焦系统采用幅值为0.48 T的周期反转永磁聚焦,在输入功率为5.1 W时,得到效率为23%,3 dB带宽为306 MHz,频带内最大增益为39 dB,其峰值功率为58 kW的微波输出。