燃气-蒸汽联合循环余热回收系统性能研究

燃气发电是我国城市供电的主要形式之一,针对LNG接收站一体的电厂发电模式进行研究,提出一种新型燃气-蒸汽联合循环热电联供系统,利用超临界CO2布雷顿循环结合有机朗肯循环(ORC)辅助发电,将LNG作为冷源,对烟气余热进行三级利用.通过构建热力学和经济模型,以Aspen Plus软件模拟值为基础,结果表明:在消耗燃料1....     

Coupled mode analysis of in-plane channel drop filters with resonant mirrors

A channel drop filter system that consists of two waveguides and three cavities is studied. One cavity couples with both waveguides, while the other two work as resonant mirrors to reflect the selected channel back into the system. The operation of this configuration is analyzed, using coupled mode theory. The conditions to achieve 100% in-plane channel transfer are derived. A method to suppress the side lobes of reflection and backward drop is also proposed. The direct coupling between the cavities is not required. The analysis is verified by two-dimensional finite difference time domain simulations in 2D hexagonal photonic crystals.     

结构优化中处理约束的统一公式

本文将杆、膜结构优化设计中处理位移和应力约束的公式推广为后者适用于频率等多种约束以及梁、板等多种单元构成的混合结构的优化设计,数值例子表明公式具有较高的精度,从而提高了结构优化设计的效率,方便了程序的编制。     

基于自适应遗传算法的SVM参数优化

针对基于遗传算法支持向量机(SVM)训练时间较长以及分类精度较网格搜索法有所降低等问题,通过重新定义遗传算法参数的寻优范围,提出一种自适应遗传算法;该算法根据网格搜索法得到遗传算法参数的最佳寻优范围,然后遗传算法在这个范围内进行参数的精确寻优,最后得到分类的结果;这样不仅可以有效缩短训练时间,而且拥有更高的分类正确率;通过UCI中的10组经典数据集的实验结果可知,自适应遗传算法较之网格搜索法、 常规遗传算法、粒子群算法在训练时间上有较大的提升,并且拥有较高的分类准确率。     

Multiple ligand simultaneous docking: Orchestrated dancing of ligands in binding sites of protein

Present docking methodologies simulate only one single ligand at a time during docking process. In reality, the molecular recognition process always involves multiple molecular species. Typical protein–ligand interactions are, for example, substrate and cofactor in catalytic cycle; metal ion coordination together with ligand(s); and ligand binding with water molecules. To simulate the real molecular binding processes, we propose a novel multiple ligand simultaneous docking (MLSD) strategy, which can deal with all the above processes, vastly improving docking sampling and binding free energy scoring. The work also compares two search strategies: Lamarckian genetic algorithm and particle swarm optimization, which have respective advantages depending on the specific systems. The methodology proves robust through systematic testing against several diverse model systems: E. coli purine nucleoside phosphorylase (PNP) complex with two substrates, SHP2NSH2 complex with two peptides and Bcl‐xL complex with ABT‐737 fragments. In all cases, the final correct docking poses and relative binding free energies were obtained. In PNP case, the simulations also capture the binding intermediates and reveal the binding dynamics during the recognition processes, which are consistent with the proposed enzymatic mechanism. In the other two cases, conventional single‐ligand docking fails due to energetic and dynamic coupling among ligands, whereas MLSD results in the correct binding modes. These three cases also represent potential applications in the areas of exploring enzymatic mechanism, interpreting noisy X‐ray crystallographic maps, and aiding fragment‐based drug design, respectively. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

MM3 parametrization of four‐ and five‐coordinated rhenium complexes by a genetic algorithm—Which factors influence the optimization performance?

Genetic algorithms (GA) were used to solve one of the multidimensional problems in computational chemistry, the optimization of force field parameters. The correlation between the composition of the GA, its parameters (p(c), p(m)) and the quality of the results were investigated. The composition was studied for all combinations of a Simple GA/Steady State GA with a Roulette Wheel/Tournament Selector using different values each for crossover (0.5, 0.7, 0.9) and mutation rates (0.01, 0.02, 0.05, 0.10, 0.20). The results show that the performance is strongly dependent on the GA scheme, where the Simple GA/Tournament Selector yields the best results. Two new MM3 parameters were introduced for rhenium compounds with coordination number four (204) and coordination number five (205), the formal oxidation states of rhenium ranging from +V to +VII. A manifold of parameters (Re-C, N, O, S) was obtained by using a diverse set of CSD structures. The advantage of the GA vs. UFF calculations is shown by comparison of several examples. The GA optimized parameters were able to reproduce the geometrical data of the X-ray structures.     

固相萃取人体血液中安定条件的统计学筛选与响应面优化

采用Plackett-Buman(P-B)法和中心复合设计(Central Composite Design,简称CCD)对影响固相萃取安定的6个因素进行筛选优化。P-B实验设计与统计学分析表明:pH、上样速度、洗脱液用量是影响回收率的3个关键因素。以回收率为响应目标,对3因素进行中心复合设计,并经响应面法优化分析得到影响回收率的二阶模型,确定了安定萃取实验的最优操作条件:pH10.20,上样速度0.67 mL/min,洗脱液用量2.60 mL,实测回收率达到91.26%。在0.10～10.00μg/mL的范围内本方法线性良好(R2>0.99),检测限为0.07μg/mL,日内和日间相对标准偏差(RSD)<10%,准确度(RE)<±6.0%。     

Convergence of Perry and Shanno's Memoryless Quasi-Newton Method for Nonconvex Optimization Problems

1.IntroductionWeconsidertheunconstrainedoptimizationproblem:minj(x).(1.1)acRewheref:R"-- Riscontinuouslydifferelltiable.PerryandShanno'smemorylesssquasiNewtonmethodisoftenusedtosolvetheproblem(1.1)whennislarge.ItwasoriginatedfromtheworksofPerry(1977[l])an…     

基于模拟退火的CRS算法

本文是对非线性规划问题提出的一种算法,该算法把模拟退火算法应用到CRS算法中,根据模拟退火算法每一次迭代都体现集中和扩散两个策略的平衡的特点,使CRS算法更能够搜索到全局最优解,而不会陷入局部最优解。最后把提出的算法应用到两个典型的函数优化问题中,结果表明,算法是可行的、有效的