基于连续模型的人员疏散仿真分析

行人流连续模型直观地反映人群疏散过程中的疏散特征,本文基于行人流连续模型。研究行人在典型疏散场景下的疏散特征．在COMSOL中建立行人流连续模型及其方程,通过编写MATLAB代码,实现了连续模型及其循环求解框架．利用快速扫描法求解Eikonal方程得到背景场值,在每一步迭代循环中将背景场值作为模型的初始变量导入,调用COMSOL计算模块求解模型的瞬态控制方程．通过两个标准算例,重现了典型的行人流自组织现象,验证了连续模型的合理性．结果表明,本文的疏散仿真分析模型和计算程序是可靠的,疏散仿真分析可以为实际工程中的人员疏散方案的制定以及平面设计与安全布置等方面提供技术支撑．     

Modification of an implicit approach based on nonstandard rules for structural dynamics analysis

The present study aims to modify a recently suggested implicit approach consisted of the approximate Euler method and closed-form exponential mapping (herein referred to as the Liu scheme) for the dynamic analysis of structures. Such modification has been developed based upon nonstandard rules. The equation of motion is formulated in the augmented dynamic space to apply the exponential mapping as a group preserving scheme. The formulation of the proposed method involves the hyperbolic sine and cosine functions. The method is therefore prone to divergence due to the behavior of the hyperbolic functions in structures with a high ratio of stiffness to mass. In the present study, to consider the properties of the structural equation into the formulation of the time step size and thereby avoid the divergence, a parameter, known as stability parameter, is thus derived from the exact solution of the equation of motion based on nonstandard rules. Embedding this parameter into the proposed method improves its stability. Afterward, for evaluating the performance of the proposed method, it is applied to several structures with different loading patterns while implemented in programing environment of the Matlab software. The results are compared to those of several commonly used numerical methods in structural applications. It is found that the proposed method has acceptable convergence and accuracy, and low time consumption compared to several commonly used methods. Furthermore, its stability is guaranteed by embedding the stability parameter into the proposed method.     

Identification and Biological Activity of Volatile Organic Compounds Emitted by Plants and Insects. IV. Composition of Vapor Isolated from Certain Species of Artemisia Plants

The components of fragrance from four wormwood species of theArtemisiaL. genus were analyzed by GC-MS. The major and minor components of volatile essential oils typical of the studied plant species were determined.     

Polypeptide folding on a conformational‐space network: Dependence of network topology on the structural discretization procedure

Mapping the conformational space of a polypeptide onto a network of conformational states involves a number of subjective choices, mostly in relation to the definition of conformation and its discrete nature in a network framework. Here, we evaluate the robustness of the topology of conformational‐space networks derived from Molecular Dynamics (MD) simulations with respect to the use of different discretization (clustering) methods, variation of their parameters, simulation length and analysis time‐step, and removing high‐frequency motions from the coordinate trajectories. In addition, we investigate the extent to which polypeptide dynamics can be reproduced on the resulting networks when assuming Markovian behavior. The analysis is based on eight 500 ns and eight 400 ns MD simulations in explicit water of two 10‐residue peptides. Three clustering algorithms were used, two of them based on the pair‐wise root‐mean‐square difference between structures and one on dihedral‐angle patterns. A short characteristic path length and a power‐law behavior of the probability distribution of the node degree are obtained irrespective of the clustering method or the value of any of the tested parameters. The average cliquishness is consistently one or two orders of magnitude larger than that of a random realization of a network of corresponding size and connectivity. The cliquishness as function of node degree and the kinetic properties of the networks are found to be most dependent on clustering method and/or parameters. Although Markovian simulations on the networks reproduce cluster populations accurately, their kinetic properties most often differ from those observed in the MD simulations. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

Statistics of polymer capture by a nanopore: A Brownian dynamics simulation study

We investigate the statistics of polymer capture by a nanopore using Brownian dynamics simulations. It is found that when the velocity flux is greater than a critical velocity flux, the capture picture is a random selection process, otherwise it tends to a statistical process governed by energetic considerations. In addition, the chain ends capture probability decreases as the chain length increases and satisfies a power-law scaling of P0(N)~N-0.8.     

CL-20/TNT共晶炸药的分子动力学研究

运用分子动力学(MD)方法,选择凝聚态分子势能优化力场(COMPASS),对六硝基六氮杂异伍兹烷(ε-CL-20)、2,4,6-三硝基甲苯(TNT)晶体及其等摩尔比的CL-20/TNT混合炸药和共晶炸药进行不同温度下恒定粒子数等压等温(NPT)系综模拟研究.结果表明,CL-20/TNT共晶的内聚能密度(CED)和结合能随温度的升高逐渐减小;共晶的CED比混合炸药的大,结合能是混合炸药的2倍多,预示其稳定性明显增强.对相关函数和局部放大结构显示共晶中组分分子间作用主要来自TNT中H和CL-20中O以及CL-20中H和TNT中O之间形成的氢键.通过波动法求得的弹性力学性能结果表明,CL-20/TNT共晶的拉伸模量(E)、体积模量(K)和剪切模量(G)介于ε-CL-20和TNT晶体之间,且随温度的升高而下降,符合一般预期;但共晶炸药的柯西压(C12-C44,Cij弹性系数)、K/G和泊松比(ν)均比其组分炸药ε-CL-20和TNT高得多,预示该共晶具有异常高的延展性和弹性伸长,主要是二组分呈层状交替排列且之间存在较强相互作用所致.     

Performance evaluation of functionalized ordered mesoporous silica for VOCs adsorption by molecular dynamics simulation

Volatile organic compounds (VOCs) are growing pollutants now that cause the serious environmental pollution and threaten human health. The functionalized ordered mesoporous silica (FOMS) has attracted considerable attention in adsorbing VOCs. In this paper, the molecular dynamics simulation was used to simulate the adsorption performance of FOMS on VOCs (acetone, ethyl acetate and toluene). After simulating different pore sizes (2 nm, 3 nm and 4 nm) adsorption performances of ordered mesoporous silica (OMS) on VOCs, OMS with a pore size of 4 nm was selected to further study the influence of functional groups (vinyl, methyl, and phenyl). The following law was obtained: the saturated adsorption capacities of vinyl-functionalized OMS (V-FOMS) to acetone, ethyl acetate and toluene were 3.045 mmol.g^?1, 2.568 mmol.g^?1 and 1.976 mmol.g^?1 respectively; the saturated adsorption capacities of methyl-functionalized OMS (M-FOMS) to acetone, ethyl acetate and toluene were 2.798 mmol.g^?1, 2.312 mmol.g^?1 and 1.698 mmol.g^?1 respectively; the saturated adsorption capacities of phenyl-functionalized OMS (P-FOMS) to acetone, ethyl acetate and toluene were 2.124 mmol.g^?1, 1.941 mmol.g^?1 and 1.539 mmol.g^?1 respectively. These results show that the adsorption ability of FOMS for different adsorbates follows the sequence of acetone > ethyl acetate > toluene. Furthermore, the interaction between functional groups (vinyl, methyl and phenyl) in FOMS and VOCs was explored. It is found that the interaction between different functional groups and adsorbates is different (interaction energy effect). This interaction energy effect promotes FOMS to better adsorb VOCs. This work would provide fundamental understanding and guidance for the development of novel adsorption materials for the adsorption of VOCs.     

多体系统动力学微分／代数方程组数值方法

多体系统动力学微分／代数混合方程组又称Ｅｕｌｅｒ－ｌａｇｒａｎｇｅ方程,是近十年来动力学和计算数学领域研究的热点之一．本文介绍这两个领域中引入的传统的数值积分方法与新的理论．      

Chaotic motions of a rigid rotor in short journal bearings

In the present paper the conditions that give rise to chaotic motions in a rigid rotor on short journal bearings are investigated and determined. A suitable symmetry was given to the rotor, to the supporting system, to the acting system of forces and to the system of initial conditions, in order to restrict the motions of the rotor to translatory whirl. For an assigned distance between the supports, the ratio between the transverse and the polar mass moments of the rotor was selected conveniently small, with the aim of avoiding conical instability. Since the theoretical analysis of a system's chaotic motions can only be carried out by means of numerical investigation, the procedure here adopted by the authors consists of numerical integration of the rotor's equations of motion, with trial and error regarding the three parameters that characterise the theoretical model of the system: m, the half non-dimensional mass of the rotor, , the modified Sommerfeld number relating to the lubricated bearings, and , the dimensionless value of rotor unbalance. In the rotor's equations of motion, the forces due to the lubricating film are written under the assumption of isothermal and laminar flow in short bearings. The number of numerical trials needed to find the system's chaotic responses has been greatly reduced by recognition of the fact that chaotic motions become possible when the value of the dimensionless static eccentricity % MathType!MTEF!2!1!+-% feaafiart1ev1aaatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbnL2yY9% 2CVzgDGmvyUnhitvMCPzgarmWu51MyVXgaruWqVvNCPvMCG4uz3bqe% fqvATv2CG4uz3bIuV1wyUbqee0evGueE0jxyaibaieYlf9irVeeu0d% Xdh9vqqj-hEeeu0xXdbba9frFf0-OqFfea0dXdd9vqaq-JfrVkFHe9% pgea0dXdar-Jb9hs0dXdbPYxe9vr0-vr0-vqpWqaaeaabiGaciaaca% qabeaadaabauaaaOqaaiabew7aLnaaBaaaleaacaWGZbaabeaaaaa!4046!\[\varepsilon _s \] is greater than 0.4. In these conditions, non-periodic motions can be obtained even when rotor unbalance values are not particularly high (=0.05), whereas higher values (>0.4) make the rotor motion periodic and synchronous with the driving rotation. The present investigation has also identified the route that leads an assigned rotor to chaos when its angular speed is varied with prefixed values of the dimensionless unbalance . The theoretical results obtained have then been compared with experimental data. Both the theoretical and the experimental data have pointed out that in the circumstances investigated chaotic motions deserve more attention, from a technical point of view, than is normally ascribed to behaviours of this sort. This is mainly because such behaviours are usually considered of scarce practical significance owing to the typically bounded nature of chaotic evolution. The present analysis has shown that when the rotor exhibits chaotic motions, the centres of the journals describe orbits that alternate between small and large in an unpredictable and disordered manner. In these conditions the thickness of the lubricating film can assume values that are extremely low and such as to compromise the efficiency of the bearings, whereas the rotor is affected by inertia forces that are so high as to determine severe vibrations of the supports.Nomenclature C radial clearance of bearing (m) - D diameter of bearing (m) - e dimensional eccentricity of journal (m) - e _s value of e corresponding to the static position of the journal - E dimensional static unbalance of rotor (m) - f _x, f _y =F _x/(P), F _y/(P): non-dimensional components of fluid film force - F _x, F _y dimensional components of fluid film force (N) - g acceleration of gravity (m/s²) - L axial length of bearing (m) - m % MathType!MTEF!2!1!+-% feaafiart1ev1aaatCvAUfeBSjuyZL2yd9gzLbvyNv2CaerbnL2yY9% 2CVzgDGmvyUnhitvMCPzgarmWu51MyVXgaruWqVvNCPvMCG4uz3bqe% fqvATv2CG4uz3bIuV1wyUbqee0evGueE0jxyaibaieYlf9irVeeu0d% Xdh9vqqj-hEeeu0xXdbba9frFf0-OqFfea0dXdd9vqaq-JfrVkFHe9% pgea0dXdar-Jb9hs0dXdbPYxe9vr0-vr0-vqpWqaaeaabiGaciaaca% qabeaadaabauaaaOqaaiabg2da9maalaaabaGaeqyYdC3aaWbaaSqa% beaacaaIYaaaaaGcbaGaeqyYdC3aa0baaSqaaGabciaa-bdaaeaaca% WFYaaaaaaakiabg2da9maalaaabaGaeqyYdC3aaWbaaSqabeaacaaI% YaaaaOGaam4qaaqaaiabeo8aZjaadEgaaaaaaa!4C14!\[ = \frac{{\omega ^2 }}{{\omega _0^2 }} = \frac{{\omega ^2 C}}{{\sigma g}}\]: half non-dimensional mass of rotor - M half mass of rotor (kg) - n angular speed of rotor (in r.p.m.=60/2) - t time     

多体系统动力学微分／代数方程组数值方法

多体系统动力学微分／代数混合方程组又称Ｅｕｌｅｒ－ｌａｇｒａｎｇｅ方程，是近十年来动力学和计算数学领域研究的热点之一．本文介绍这两个领域中引入的传统的数值积分方法与新的理论．