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．     

等热流密度加热垂直下降液膜的研究

利用等热流密度加热条件下降膜流动的三维模型方程进行线性稳定性分析和数值模拟。线性稳定性分析表明,模型方程在小到中等Reynolds数下都适用,并且流向不稳定性增长率随着Reynolds数和Marangoni数增加而增加,展向不稳定性增长率则随着Marangoni数增加而增加,随着Reynolds数增加而减小,流向和展向对扰动波数都存在一个不稳定区间。三维数值模拟表明,在等热流密度加热条件下,液膜在随机扰动的情况下最终会形成带孤立波的三维溪流状结构,液膜与气体的换热也因溪流状结构的出现而加强;在随机扰动的基础上引入占优势地位的展向最不稳定扰动会使得换热增强,液膜会提前破裂;在随机扰动的基础上引入占优势地位的流向最不稳定扰动时,液膜的换热会增强,但不会提前破裂;在随机扰动的基础上同时引入占优势地位的流向和展向最不稳定扰动时,换热会加强且液膜会提前破裂。     

一种考虑界面相物性影响的界面单元法

界面是由复杂的界面相简化而成的,界面破坏实际是界面相材料的破坏。数值计算为了方便,如经典模型和内聚力模型等,都把很薄的界面相作无厚度化处理。导致只能考虑界面的面力,而无法考虑界面相内的应力(平行于界面方向的应力)。使界面失效准则先天性地排除了界面相内部应力的影响,从界面相材料失效机理的角度来看这是不够严谨的。本文将界面相材料等效为一种弹性连续体,由界面本构关系推导得到了一种新的界面单元。该单元具有界面参数易确定、对界面相物性可以进行等效描述等优点。通过商用有限元软件ABAQUS和用户子程序UEL实现了数值分析,并与直接物理模型的数值模拟结果进行对比,证明了本方法的简便及准确性。通过对不同界面相厚度结构的进一步分析,探讨了本文方法的可行范围。     

时滞Rucklidge系统Hopf分岔分析与电路实现

以一类新的单时滞Rucklidge系统为分析对象,通过计算时滞系统的平衡点,分析该系统在各平衡点的稳定性和Hopf分岔的存在性,得到其发生Hopf分岔的条件。Matlab多组数值仿真验证了理论分析的正确性。基于此设计了一种可切换时滞与非时滞的混沌电路,并运用Multisim14.0进行仿真,实验结果表明,该电路可行且有效。     

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     

微波化学温度模拟研究进展

在微波化学研究中,通过数学模拟分析微波作用在化学体系的温度分布及变化,有助于控制微波加热过程,了解微波与物质之间的相互作用机理.本文针对微波化学数值模拟的特点,系统介绍了各种方法及模拟过程,对数值模拟分析中的关键问题进行了讨论,综述了近年来数值模拟温度分布在微波化学中的应用,提出了目前的研究难点,并展望了发展趋势.     

1,8-萘酰亚胺衍生物的合成、表征及电存储性能

本文以三苯胺结构作为电子给体,与三种接有不同吸电子基团的1,8-萘酐反应合成了具有电子给-受体结构的N-(4-三苯胺)-1,8-萘酰亚胺(NA-ATPA)、N-(4-三苯胺)-(4-氰基)-1,8-萘酰亚胺(NA(CN)-ATPA)和N-(4-三苯胺)-(4-硝基)-1,8-萘酰亚胺(NA(NO_2)-ATPA),并对它们的结构进行了表征。利用紫外可见光谱、荧光发射光谱和循环伏安法对产物的光物理性能和电化学性能进行了测试,并测试了其存储行为,结果显示NA-ATPA表现出易失的静态随机存储行为(SRAM),NACN-ATPA表现出非易失的闪存型存储(Flash),NA(NO_2)-ATPA表现出非易失只读型存储(WORM)。三种萘酰亚胺对存储行为中高导态的维持能力逐渐增强,其原因是引入的吸电子基团的吸电子性越强,其LUMO值和能隙值降低的越多,越利于电荷转移,形成更稳定的电荷转移络合物。另外,本文还对原料和产物的电子结构、分子轨道和能级进行了分子模拟计算,研究了三种化合物基态和激发态的差别,并对其电子转移过程进行了理论分析。     

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.     

化学实验室安全教育实效研究*——以大二学生为例

为考察化学实验室安全教育实效,本文对天津理工大学化学化工学院大二学生的实验室焦虑、安全态度、安全意识以及安全知识进行问卷调查。调查结果表明:实验室焦虑存在性别差异,女生焦虑情绪比男生严重;参加过安全教育培训学生比未参加安全培训学生安全态度更为端正。回归分析表明:实验室焦虑、安全态度和安全知识都与安全意图显著正相关。基于统计分析结果,提出以下安全培训提升策略:关注学生心理安全,加强情绪疏导,克服实验室焦虑;优化安全教育模式,发挥学生主观能动性,提高安全教育实效。最后,安全教育也是立德树人的过程,通过安全教育,将学生培养成为敬畏生命、敬畏责任、敬畏规章、具有正确安全道德价值观的化工行业从业人员。     

随机选取法计算化学反应流爆轰过程引起的参数涨落

利用ＲＣＭ（随机选取法）解反应流爆轰问题时，掌握影响流动参数随机涨落的主要因素是选择适当计算参数、保证得到正确结果的关键。各种流动参数的随机涨落相互关联，只需要搞清楚炸药未反应质量分数的随机涨落并做出分析，其它流动参数涨落的情况也就清楚了。给出了影响未反应质量分数涨落的因数，同时还给出了具体算例，检验所得结论的正确性。