IO与ClO自由基反应机理的理论研究

利用B3LYP方法研究了IO与ClO反应的微观机理,找到了反应过程中的稳定中间体和过渡态,并通过内禀反应坐标(IRC)计算确认了各驻点之间的相互转化关系.计算了各反应通道的能垒和离解能,对各个产物确认了最可能进行的反应通道,比较发现产生I原子的通道要比产生Cl原子的通道容易发生,其中生成l与OClO产物需要越过的势垒最小,因此I与OClO为主要产物,ICl与O2为次要产物.     

基于非连续变形分析的黄河上游某电站库岸边坡稳定性分析

为深入研究黄河上游某电站库岸边坡倾倒变形的诱发因素和破坏机理,通过建立库岸边坡的二维非连续变形分析(DDA)概化分析模型,对比分析了水位变动导致的瞬时变形和蠕变作用产生的时效变形对库岸边坡整体变形的影响,模拟库岸边坡整体和细部的变形形态,并采用校验模型将计算结果与实测变形进行对比,验证了应用DDA数值模拟方法的合理性。研究结果表明:库岸边坡倾倒变形的诱发因素是蓄水作用,变形与水位变动具有明显的相关性;该库岸边坡变形主要为时效变形,由于蓄水扰动引起的直接变形较小,在研究变形中必须考虑蠕变作用;DDA模拟岸坡整体和细部的变形形态与真实情况较为吻合,持续的倾倒变形致使局部块体失稳,但对库岸边坡整体变形的影响较小。     

Interpretation of Strengthening Mechanism of Densified Wood from Supramolecular Structures

In this study, densified wood was prepared by hot pressing after partial lignin and hemicellulose were removed through alkaline solution cooking. The tensile strength and elastic modulus of densified wood were improved up to 398.5 MPa and 22.5 GPa as compared with the original wood, and the characterization of its supramolecular structures showed that the crystal plane spacing of the densified wood decreased, the crystallite size increased, and the maximum crystallinity (CI) of cellulose increased by 15.05%; outstandingly, the content of O(6)H⋯O(3′) intermolecular H-bonds increased by approximately one-fold at most. It was found that the intermolecular H-bond content was significantly positively correlated with the tensile strength and elastic modulus, and accordingly, their Pearson correlation coefficients were 0.952 (p < 0.01) and 0.822 (p < 0.05), respectively. This work provides a supramolecular explanation for the enhancement of tensile strength of densified wood.     

Role of Natural Compounds and Target Enzymes in the Treatment of Alzheimer’s Disease

Alzheimer’s disease (AD) is a progressive neurological condition. The rising prevalence of AD necessitates the rapid development of efficient therapy options. Despite substantial study, only a few medications are capable of delaying the disease. Several substances with pharmacological activity, derived from plants, have been shown to have positive benefits for the treatment of AD by targeting various enzymes, such as acetylcholinesterase (AChE), butyrylcholinesterase (BuChE), β-secretase, γ-secretase, and monoamine oxidases (MAOs), which are discussed as potential targets. Medicinal plants have already contributed a number of lead molecules to medicine development, with many of them currently undergoing clinical trials. A variety of medicinal plants have been shown to diminish the degenerative symptoms associated with AD, either in their raw form or as isolated compounds. The aim of this review was to provide a brief summary of AD and its current therapies, followed by a discussion of the natural compounds examined as therapeutic agents and the processes underlying the positive effects, particularly the management of AD.     

硒作用下苯胺和硫醇羰基化合成硫代氨基甲酸酯机理

通过具体的相关验证实验,并结合相关的文献报道,提出了硒作用下苯胺和硫醇羰基化合成硫代氨基甲酸酯的机理.     

晶体塑性有限元分析开孔对多晶板材力学性能的影响

基于 ABAQUS 子程序 VUMAT 二次开发平台, 将位错和孪晶的演化过程引入晶体塑性有限元方法(crystal plastic finite element method, CPFEM)中, 实现了多晶塑性材料力学行为的有限元模拟, 并通过试验和模拟结果的对比, 验证了所提出方法和二次开发程序的有效性. 应用含孪晶效应的晶体塑性有限元方法 模拟分析了孔洞对于板材开孔问题的影响, 结果表明: ① 当孔径小于板宽一半时, 强度损失采用线性近似估算值是偏于安全的, 而超过板宽一半时, 不宜采用线性估算值; ② 当孔距较小时, 孔径排布方式对开孔板材的韧性以及极限承载力有重要影响, 排布方式可分弱影响区、强影响区和过渡区 3 种模式. 对于承受单向拉伸荷载的板材, 开孔时应选择沿轴线排布的方式.     

过氧二甲酰重排反应的理论研究

用ＵＨＦ／ＡＭ１方法研究过氧二甲酰热排反应的机理,结果表明,由自由基对路径是热重排所循的最侍戏,其速控步骤的活化能为９０．１４５ｋＪ．ｍｏｌ＾－１。     

拉拔工况下全长粘结锚杆工作机理

采用一种能够真实模拟锚杆和岩土体界面闭合、滑移及张开等实际变形性能的摩擦-接触型界面单元, 对照实测工程, 建立拉拔工况下全长粘结锚杆的数值模型, 并验证了模型的精度;对拉拔工况进行全过程仿真分析, 再现锚杆、界面以及岩土体的力学特性随施工全过程发展的变化规律, 定量揭示这一工况下全长粘结锚杆的工作机理;对典型岩土介质中的拉拔锚杆进行数值对比试验, 由锚杆轴力和界面剪应力不同的衰减速度反映岩锚和土钉不同的有效锚固长度, 得出： 岩体锚杆长度为1.5～2.0 m, 而土钉长度达到10.0 m左右. 所以, 土体中采用较长的土钉可以充分发挥作用, 而岩体中选取适当有效锚固长度的锚杆可充分发挥锚杆作用, 又节省成本.     

基于轮询机制的Utopia接口设计与实现

针对多个物理层传输芯片(PHY)、单ATM层的应用情况,分析了Utop ia level 2接口时序,基于现场可编程门阵列(FPGA)设计并实现了轮询机制的Utop ia接口逻辑,给出了时序仿真结果。设计了一种ATM同高层协议的接口逻辑并给出了进一步减小轮询操作开销的方法。同传统单端口模式相比,节约了75%的逻辑资源和引脚。测试结果表明,4个物理层单元能以155 Mbps的速度双向并行通信,可为模块化设计提供参考。     

石墨炉原子吸收光谱原子化机理研究

依据自行设计的动力学模型结合分子吸收监测中间产物的手段研究了元素的原子化机理。对实验结果进行了必要的讨论和解析。