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1.
采用B3LYP/6-311G(d,P)法,分析米力农分子的酮式与烯醇式构型的构象.再采用相同方法,在气相和水相中计算并考察烯醇式与酬式结构互变时,质子迁移的两种可能途径:(a)分子内质子迁移,(b)水助质子迁移.结果表明,后者所需的活化能较小,氢键在降低反应活化能方面起重要作用,PCM溶剂化对分子几何结构参数和反应活化能的影响较小.  相似文献   

2.
采用B3LYP/6-311G方法,对氨力农分子的烯醇式构型作构象分析。再采用相同方法计算并考察烯醇式与酮式结构互变时质子迁移的2种可能途径:(a)分子内质子迁移,(b)水助质子迁移。结果表明,b所需的活化能较小,氢键在降低反应活化能方面起着重要作用。  相似文献   

3.
用密度泛函理论研究苦参碱质子转移的异构化   总被引:1,自引:1,他引:0  
采用密度泛函B3LYP/6-311G(d,p)方法和分子内质子迁移及水助质子迁移2种途径,计算苦参碱酮式与烯醇式互变异构反应,得到各异构体和过渡态的结构及变化过程中的活化能、反应焓、活化吉布斯自由能等性质。结果表明:苦参碱结构中有3个椅式和1个近扭船式六元环。无论是孤立分子还是一水合物,其酮式是最稳定结构。水助质子迁移可以大大降低反应活化能,其氢键起重要作用。得到了非平面四元环及六元环的过渡态,其碳原子杂化方式均为sp~3。  相似文献   

4.
瞬态加热环境下变厚度板温度场及热模态分析   总被引:3,自引:0,他引:3  
瞬态加热会严重影响结构的固有振动特性. 以变厚度板为研究对象,进行热载状态下结构的瞬态温度场和振动特性分析. 计算结果表明,在加热过程中,结构温度发生显著变化并引起热应力,进一步影响到结构的固有振动特性.  相似文献   

5.
采用分子对接和分子动力学(MD)的模拟方法研究了第四代羟基为末端基团的树状大分子(PAMAM-G4-OH)与布洛芬的相互作用机理并对形成的复合物稳定性进行研究,结果发现:布洛芬插入PAMAM-G4-OH树状大分子空穴,羧基基团靠近核心;对接过程中分子间的范德华力和分子间的氢键贡献很大;将复合物体系进行2000 ps的MD模拟,发现前1000 ps体系的势能、总能量和RMSD值持续下降趋于平衡,最后分别在-1639 kcal/mol~-1701 kcal/mol,-457.009 kcal/mol~-475.809 kcal/mol,0.487A~0.607A范围内波动:复合物的结构起先较松散,经过2000 ps的模拟后逐渐紧凑。结论:树状大分子(PAMAM-G4-OH)与布洛芬主要作用力主为静电力,该静电力主要由布洛芬的羧基去质子化后形成的负电离子和树状大分子内部碱性的叔胺离子产生的;经过2000 ps的分子动力学模拟后,该体系达到了稳定状态。  相似文献   

6.
高超声速飞行器的系统仿真是一个气动流场、结构应力场以及结构温度场的高度耦合过程,仿真过程中,需要在耦合界面上完成数据的迭代交换,传递的内容主要包括位移、速度、压力、温度等耦合数据,主要作用就是完成各个耦合场的方程之间参数的传递,在统一的仿真时间内实现仿真的迭代.耦合界面数据传递的技术难点在于要保证耦合界面处的总功守恒以及多物理场耦合仿真的精度[1].目前大多采用以插值为主的局部数据传递方法针对二元耦合开展研究与应用[1,3],局部插值的缺点在于全局精度偏低,偏差较大,计算速度不高.采用径向基函数法(RBF),对界面数据交换方法的仿真应用进行了研究,验证结果表明,计算精度满足仿真要求,求解方程的速度较快,工程应用效果较好.  相似文献   

7.
为了提高利用静态随机存取存储器(SRAM)型现场可编程门阵列(FPGA)评估集成电路单粒子瞬态(SET)的精度,在瞬态脉冲的产生方面以及瞬态脉冲在FPGA中的传播特性方面进行了研究。提出一种基于IDELAY2延迟元件的瞬态脉冲产生和测量方法,利用该方法可以连续产生和测量宽度增量为78ps的正脉冲(0-1-0)和负脉冲(1-0-1),同时在FPGA内部实现8种不同的门电路逻辑链,研究它们对瞬态脉冲宽度的影响。实验结果表明该瞬态脉冲产生和测量方法实现简单,可以在不改变电路布局布线的前提下,改变注入脉冲的宽度,且计算得到的理论脉冲宽度与实际测量的误差小于7%,同时8种不同的门电路逻辑链对瞬态脉冲宽度的影响和门类型以及脉冲类型有关,与初始输入瞬态脉冲宽度无关。  相似文献   

8.
采用量子化学方法中的密度泛函理论B3LYP方法,在B3LYP/6-311++G(d,p)基组水平上,对直链酸(甲酸至庚酸)与单分子水形成的体系进行结构优化和频率计算,从分子水平上研究了体系的相关的结构参数、电荷分布以及结合能,运用AIM理论分析了体系的电了密度拓扑。结果表明:直链酸与水形成两个氢键,其中羧基中氢原子作为质子供体的氢键1的键能强于水的氢作为质子供体的氢键2的键能。氢键1对体系的结合能影响起主导作用。稳定构型为六元环构型。直链酸与水结合能不随碳链增长呈明显变化,在(38.7-39.7)kJ/mol之间。  相似文献   

9.
研究固体燃料冲压增程炮弹发射瞬态高过载下的结构完整性,结构强度优化是保证完整性的前提.为获取炮弹在发射过程中的瞬态结构强度,应用有限元软件对冲压增程炮弹发射瞬态的结构动力学特性进行了研究.建立了冲压增程炮弹的三维模型,采用有限元软件和瞬态动力学模型对冲压增程炮弹发射瞬态结构强度进行数值计算,计算结果验证了数值计算方法的有效性,冲压增程炮弹在发射高过载下的结构完整性良好,但在应力集中较大的部位仍然需要强化设计,结果对固体燃料冲压增程炮弹的设计具有重要的参考价值.  相似文献   

10.
采用密度泛函B3LYP在6-31G*基组下,对有机显色剂1-(4-硝基苯基)-3-(5,6-二甲基-1,2,4三氮唑)-三氮烯(NPDMTT)的各种可能结构进行质子迁移的3种可能途径:(a)分子内质子迁移,(b)水助质子迁移,(c)甲醇助质子转移的计算,得到了各种途径异构体的相对能,获得了它们的互变异构过程的活化能、活化吉布斯自由能和质子转移反应的速率常数等性质。计算结果表明,分子内质子转移形成的各种异构体相对能量较大,当水分子或甲醇分子参与反应时,异构体的相对能量明显减小,但无论是孤立分子、一水合物还是一甲醇合物,其最稳定的异构体都相同,均为A2。溶剂化效应对异构化能垒的影响较大。最稳定的异构体分子内质子转移在N11和N13间转移的速控步骤的活化能为130.9 kJ.mol-1,反应速度常数为2.172×10-11s-1;当水分子参与反应以双质子转移机理异构化时,活化能显著降低,有利于三氮异构化,其中异构体质子在N11和N13间转移的速控步骤的活化能为22.55 kJ.mol-1,反应速度常数为3.617×107s-1;当醇分子参与反应以双质子转移机理异构时,活化能减小得更多,其中异构体质子在N11和N13间转移的速控步骤的活化能为2.384 kJ.mol-1,反应速度常数为9.032×1011s-1。计算结果还表明,氢键作用在增大NPDMTT一水合物和NPDMTT一甲醇合物相对稳定性、降低质子转移异构化反应活化能等方面起着重要作用。  相似文献   

11.

In this study, biologically inspired intelligent computing approached based on artificial neural networks (ANN) models optimized with efficient local search methods like sequential quadratic programming (SQP), interior point technique (IPT) and active set technique (AST) is designed to solve the higher order nonlinear boundary value problems arise in studies of induction motor. The mathematical modeling of the problem is formulated in an unsupervised manner with ANNs by using transfer function based on log-sigmoid, and the learning of parameters of ANNs is carried out with SQP, IPT and ASTs. The solutions obtained by proposed methods are compared with the reference state-of-the-art numerical results. Simulation studies show that the proposed methods are useful and effective for solving higher order stiff problem with boundary conditions. The strong motivation of this research work is to find the reliable approximate solution of fifth-order differential equation problems which are validated through strong statistical analysis.

  相似文献   

12.
介绍了用于土壤参数测量的时域反射仪硬件系统的设计与实现方案,并研制出样机TDR-I。该样机使用DSP做主控板,利用阶跃恢复二极管(SRD)产生140ps上升沿的快沿发射脉冲,采用快慢斜波比较法获得等效采样步进精度为8.7ps的取样脉冲。经过实验数据获取验证,该系统测量效果良好。  相似文献   

13.
开放式环境中的高可用性系统   总被引:4,自引:0,他引:4  
高可靠性正在为高档次的开放系统环境中不可缺少的特性。  相似文献   

14.
We present a neuro-heuristic computing platform for finding the solution for initial value problems (IVPs) of nonlinear pantograph systems based on functional differential equations (P-FDEs) of different orders. In this scheme, the strengths of feed-forward artificial neural networks (ANNs), the evolutionary computing technique mainly based on genetic algorithms (GAs), and the interior-point technique (IPT) are exploited. Two types of mathematical models of the systems are constructed with the help of ANNs by defining an unsupervised error with and without exactly satisfying the initial conditions. The design parameters of ANN models are optimized with a hybrid approach GA–IPT, where GA is used as a tool for effective global search, and IPT is incorporated for rapid local convergence. The proposed scheme is tested on three different types of IVPs of P-FDE with orders 1–3. The correctness of the scheme is established by comparison with the existing exact solutions. The accuracy and convergence of the proposed scheme are further validated through a large number of numerical experiments by taking different numbers of neurons in ANN models.  相似文献   

15.
Microfluidics provides a promising tool for meeting the growing demand for high-throughput and low-cost mutation detection technology. With conventional instrumentation, this need is often addressed by the combination of the single-strand conformation polymorphism (SSCP) and heteroduplex analysis (HA) methods. This paper describes an effective microchip-based method to analyse the three most commonly tested gene mutations (C282Y, H63D, and S65C) associated with hereditary haemochromatosis by simultaneously performing microchip-based SSCP and HA, directly upon samples of polymerase chain reaction (PCR) product. We have increased the sensitivity of mutation detection considerably by adapting and combining SSCP with HA. We are able to perform the analysis within several minutes by avoiding off-chip sample preparation steps for SSCP and HA (apart from the PCR). The most important mutation in the screening of populations for this disease is the C282Y mutation and this mutation has not previously been detected with methods of HA/SSCP suitable for microchip implementation. This is, to the best of our knowledge, the first microchip-based test applying SSCP and HA for all three of the most common HFE mutations.  相似文献   

16.
Infection with influenza A (subtypes H1N1 and H3N2) or B viruses results in over half a million deaths worldwide every year. Frequent antigenic changes (drift) in two major viral surface proteins hemagglutinin (HA) and neuraminidase lead to the constant emergence of antigenically distinct virus strains against which there is sub-optimal immunity in the population. Consequently the suitability of the viral strains included in the trivalent influenza vaccine (TIV) has to be re-evaluated annually. While virus seeds selected for vaccine manufacture are very well characterized, there is no assay in place to identify the source of HA in the formulated trivalent vaccine. Our study describes a proteomics-based method to identify the HA strain (not just subtype) and more fully characterize the final vaccine product. Unique and shared tryptic peptides of HAs were predicted by in silico tryptic digest of different influenza A and B virus strains. Recombinant HA and whole virus preparations of selected strains were then digested to identify the peptides detected by MS. Both subtype and strain-specific peptides were observed. The feasibility of this method to accurately identify HA strains in an inactivated TIV was tested using a 2006/2007 formulation. Each of the three HAs in the vaccine was identified in addition to a number of other viral and non-viral proteins. In summary, MS is a powerful method that is both specific and inclusive; in a single analysis, HAs of individual virus strains can be identified and the composition of the TIV fully characterized.  相似文献   

17.
We present a 250 ps molecular dynamics simulation of the T-antigen Gal beta(1-3)GalNAc and its isomer Gal beta(1-3)GlcNAc in the classic Gibbs Ensemble, Number of particles, Pressure and Temperature (NPT) with explicit representation of 432 water molecules. We computed the radial distribution function, equilibrium conformation, intramolecular and intermolecular hydrogen bonds, and water residence time to characterize the hydration pattern of these sugars, which are not very different and exhibit hydrophilic behavior. Based on hydration dynamics, it was concluded that these sugars should be classified as negative hydrated. Formation of an intramolecular hydrogen bond between the ring oxygen atom O5 of the first unit and the OH4' group of glycoside of the second unit might influence interaction with the antigenic receptor and could explain the main difference of affinities between them.  相似文献   

18.
The purpose of tele-immersive collaboration is to enable people in separate locations to work together effectively by the Virtual Reality (VR) technology facilitating the human intuitive insight and interpretation. Consequently, it is important to cogitate with figures and characters as well as voice communication in Collaborative Virtual Environment (CVE). In this paper, we constructed tele-immersive CVE with annotation capability and free-hand drawing of characters and figures into Immersive Projection Technology (IPT) environment. In addition, participants from remote sites connected over a Wide Area Network (WAN) were enabled to interact with each other by sharing annotations via a PDA application. Moreover, we developed applications for scientific visualization and, for intellectual work based on KJ Method inside a tele-immersive CVE. From these results, we are able to maintain essential information for thinking by making annotation on IPT environment, and have proved the system can support intuitive understanding in remote collaborative work. This work was presented in part at the 12th International Symposium on Artificial Life and Robotics, Oita, Japan, January 25–27, 2007  相似文献   

19.
Inductive power transfer (IPT) systems facilitate contactless power transfer between two sides and across an air-gap, through weak magnetic coupling. However, IPT systems constitute a high order resonant circuit and, as such, are difficult to design and control. Aiming at the control problems for bidirectional IPT system, a neural networks based proportional-integral-derivative (PID) control strategy is proposed in this paper. In the proposed neural PID method, the PID gains, \(K_{P}\), \(K_{I}\) and \(K_{D}\) are treated as Gaussian potential function networks (GPFN) weights and they are adjusted using online learning algorithm. In this manner, the neural PID controller has more flexibility and capability than conventional PID controller with fixed gains. The convergence of the GPFN weights learning is guaranteed using Lyapunov method. Simulations are used to test the effective performance of the proposed controller.  相似文献   

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