伪码调相PD引信模拟回波伪码相关性的实现

介绍了伪码调相PD雷达引信模拟回波相位编码相关性的实现方法。利用伪随机序列的性质,采用引信发射信号调相信息同步技术,消除了模拟系统自身延迟以及信号环路中其他路径延迟的影响,实现了具有相位编码相关性的相对引信天线零距离和极近距离体目标回波的模拟。采用了调相信息预置法,实现了对任意模糊距离上地海杂波的模拟,并使任意模拟距离上的杂波保持引信发射信号的0-π调相误差特征。     

Orientation distribution of fibers and rheological property in fiber suspensions flowing in a turbulent boundary layer

A model relating the translational and rotational transport of orientation distribution function （ODF） of fibers to the gradient of mean ODF and the dispersion coefficients is proposed to derive the mean equation for the ODE Then the ODF of fibers is predicted by numerically solving the mean equation for the ODF together with the equations of turbulent boundary layer flow. Finally the shear stress and first normal stress difference of fiber suspensions are obtained. The results, some of which agree with the available relevant experimental data, show that the most fibers tend to orient to the flow direction. The fiber aspect ratio and Reynolds number have significant and negligible effects on the orientation dis- tribution of fibers, respectively. The additional normal stress due to the presence of fibers is anisotropic. The shear stress of fiber suspension is larger than that of Newtonian solvent, and the first normal stress difference is much less than the shear stress. Both the additional shear stress and the first normal stress difference increase with increasing the fiber concentration and decreasing fiber aspect ratio.     

水化硅酸钙纳米压痕分子动力学模拟方法优化

针对水化硅酸钙纳米压痕模型忽视了压头与基底之间相互作用的问题,由尺寸差异引起的金刚石压头难以计算的问题,以及Wittmann模型无法得到实际接触面积的问题,提出了新的模型与计算方法．结合分子动力学方法,采用金刚石压头-Wittmann模型基底的组合方式构建无定形态水化硅酸钙纳米压痕试验模型．在建模阶段,考虑到压头模型与基底模型粒子间尺寸差异,提出了等比例替换模型,通过公式推导并就不同尺寸模拟结果验证了等比例替换模型的可行性．在计算阶段,提出了局部前处理的弛豫方法进行模拟．确定最大荷载位置处的接触面积为546 nm2,进而求出水化硅酸钙模型硬度H为0.84 GPa、折合模量Er为30.52 GPa．并通过纳米压痕试验,验证了模拟结果的准确性,证明了模型的科学性,对今后水化硅酸钙(C-S-H)纳米层面的模拟具有重要借鉴意义．     

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。     

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。     

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.     

激光角度欺骗干扰半实物仿真试验系统设计

根据激光角度欺骗干扰试验原理,设计了一套将激光欺骗干扰设备实物接入回路的仿真系统,构造了一个集战场环境、弹目相对运动环境模拟和激光干扰环境于一体的仿真试验环境,弥补了对某型激光欺骗干扰设备的性能鉴定试验外场试验的不足,为综合评价激光欺骗干扰装备对精确制导武器的干扰效果提供了依据.     

激光微造型中烧蚀热场及弹坑的数值模拟

在摩擦副表面激光微细加工技术中,为了确定其表面形貌,采用有限差分法对激光微造型中的烧蚀温度场和烧蚀产生的弹坑进行了数值模拟,计算模型在能量平衡方程的基础上,将入射脉冲激光在空间以高斯分布考虑,模拟出了激光微造型中靶材的温度场分布和变化规律,以及弹坑的深度和直径,进行了理论分析和实验验证,将此模拟结果(弹坑直径和深度)和现有文献中的实验进行比较,得到了良好的一致性.这对于激光微造型技术的理论研究是有帮助的.