直接进样电热蒸发-原子荧光光谱法快速测定蒸馏酒中镉

为了快速低成本测定蒸馏酒中痕量重金属镉,利用钨丝电热蒸发器作为直接进样装置,与原子荧光光谱仪原子化器直接连接,构建了用于蒸馏酒中镉测定的直接进样原子荧光光谱检测系统(W-coil ETV-AFS),并对工作气体的气氛和流速、灰化和蒸发电压、样品承载量等参数进行了优化,建立了蒸馏酒中镉的直接进样快速检测方法。在最优条件下,Cd的检出限(LOD)为0.06μg/L(进样量为50μL),在0.5~100μg/L线性范围内回归系数(R²)为0.997;在5μg/L水平下,9个典型蒸馏酒样品的加标回收率在86.0%~116%,相对标准偏差RSD≤8.0%(n=3)。可以直接导入样品,无需复杂的前处理过程,具有良好的灵敏度、准确度和精密度,非常适合蒸馏酒中痕量镉的快速测定。     

Multicanonical procedure for continuum peptide models

The multicanonical (Muca) Monte Carlo method enables simulating a system over a wide range of temperatures and thus has become an efficient tool for studying spin glasses, first‐order phase transitions, the helix–coil transition of polypeptides, and protein folding. However, implementation of the method requires calculating the multicanonical weights by an iterative procedure that is not straightforward and is a stumbling block for newcomers. A recursive procedure that takes into account the statistical errors of all previous iterations and thus enables an automatic calculation of the weights without the need for human intervention after each iteration has been proposed. This procedure, which has already been tested successfully for lattice systems, is extended here to continuum models of peptides and proteins. The method is examined in detail and tested for models of the pentapeptide Leu‐enkephalin (Tyr‐Gly‐Gly‐Phe‐Leu) described by the potential energy function ECEPP. Because of the great interest in the structural mapping of the low‐energy region of biomolecules, the energy of structures selected from the Muca trajectory is minimized. The extent of conformational coverage provided by the method is examined and found to be very satisfactory. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1251–1261, 2000     

Multidimensional adaptive umbrella sampling: Applications to main chain and side chain peptide conformations

A new adaptive umbrella sampling technique for molecular dynamics simulations is described. The high efficiency of the technique renders multidimensional adaptive umbrella sampling possible and thereby enables uniform sampling of the conformational space spanned by several degrees of freedom. The efficiency is achieved by using the weighted histogram analysis method to combine the results from different simulations, by a suitable extrapolation scheme to define the umbrella potential for regions that have not been sampled, and by a criterion to identify simulations during which the system was not in equilibrium. The technique is applied to two test systems, the alanine dipeptide and the threonine dipeptide, to sample the configurational space spanned by one or two dihedral angles. The umbrella potentials applied at the end of each adaptive umbrella sampling run are equal to the negative of the corresponding potentials of mean force. The trajectories obtained in the simulations can be used to calculate dynamical variables that are of interest. An example is the distribution of the distance between the HN and the Hβ proton that can be important for the interpretation of NMR experiments. Factors influencing the accuracy of the calculated quantities are discussed. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 : 1450–1462, 1997     

Tiny families of functions with random properties: A quality-size trade-off for hashing

We present three explicit constructions of hash functions, which exhibit a trade-off between the size of the family (and hence the number of random bits needed to generate a member of the family), and the quality (or error parameter) of the pseudorandom property it achieves. Unlike previous constructions, most notably universal hashing, the size of our families is essentially independent of the size of the domain on which the functions operate. The first construction is for the mixing property—mapping a proportional part of any subset of the domain to any other subset. The other two are for the extraction property—mapping any subset of the domain almost uniformly into a range smaller than it. The second and third constructions handle, respectively, the extreme situations when the range is very large or very small. We provide lower bounds showing that our constructions are nearly optimal, and mention some applications of the new constructions. © 1997 John Wiley & Sons, Inc. Random Struct. Alg., 11 , 315–343 (1997)     

Classical and Bayesian Inference of an Exponentiated Half-Logistic Distribution under Adaptive Type II Progressive Censoring

The point and interval estimations for the unknown parameters of an exponentiated half-logistic distribution based on adaptive type II progressive censoring are obtained in this article. At the beginning, the maximum likelihood estimators are derived. Afterward, the observed and expected Fisher’s information matrix are obtained to construct the asymptotic confidence intervals. Meanwhile, the percentile bootstrap method and the bootstrap-t method are put forward for the establishment of confidence intervals. With respect to Bayesian estimation, the Lindley method is used under three different loss functions. The importance sampling method is also applied to calculate Bayesian estimates and construct corresponding highest posterior density (HPD) credible intervals. Finally, numerous simulation studies are conducted on the basis of Markov Chain Monte Carlo (MCMC) samples to contrast the performance of the estimations, and an authentic data set is analyzed for exemplifying intention.     

Microstructural model for prediction of stress–strain curves of amorphous and semicrystalline elastomers

A fundamental microstructural model was developed to calculate the stress–strain curves of rubbery amorphous polymers and of semicrystalline polymers with a rubbery amorphous phase by numerical simulations. The rubbery amorphous phase was treated by using a version of the theory of rubber elasticity with finite extensibility. Physical entanglements and chemical crosslinks were both allowed. Slippage was implemented by a Monte Carlo algorithm controlled by kinetic parameters such as the activation energy and activation volume for slippage. The crystalline phase was treated in a very idealized manner, including a crude representation of tie chains but not taking the internal structure of the crystallites into account. A two-dimensional embodiment of the model was implemented into software. For amorphous polymers, while lacking truly quantitative accuracy, the model showed sufficiently good agreement with the experimental trends to be used as a qualitative or semiquantitative predictive tool, and it is currently being used in this manner. The more complex semicrystalline version was less accurate and will need to be improved in future work. Most of the limitations of the semicrystalline version could be ascribed unambiguously to specific simplifications made in the software implementation to reduce the amount of computer time required for the calculations. © 1997 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 35: 2715–2739, 1997     

BOUNDARY TREATMENT AND AN EFFICIENT PRESSURE ALGORITHM FOR INTERNAL TURBULENT FLOWS USING THE PDF METHOD

The generalized Langevin model, which is used to model the motion of stochastic particles in the velocity–composition joint probability density function (PDF) method for reacting turbulent flows, has been extended to incorporate solid wall effects. Anisotropy of Reynolds stresses in the near-wall region has been addressed. Numerical experiments have been performed to demonstrate that the forces in the near-wall region of a turbulent flow cause the stochastic particles approachi ng a solid wall to reverse their direction of motion normal to the wall and thereby, leave the near-wall layer. This new boundary treatment has subsequently been implemented in a full-scale problem to prove its validity. The test problem considered here is that of an isothermal, non-reacting turbulent flow in a two-dimensional channel with plug inflow and a fixed back-pressure. An efficient pressure correction method, developed in the spirit of the PISO algorithm, has been implemented. The pressure correction strategy is easy to implement and is completely consistent with the time- marching scheme used for the solution of the Lagrangian momentum equations. The results show remarkable agreement with both k–ϵ and algebraic Reynolds stress model calculations for the primary velocity. The secondary flow velocity and the turbulent moments are in better agreement with the algebraic Reynolds stress model predictions than the k– ϵ predictions. © 1997 by John Wiley & Sons, Ltd.     

半柔性大分子链穿越微孔行为的研究

采用动态蒙特卡罗模拟方法,模拟半柔性大分子链在电场作用下穿越纳米孔道进入球腔的输运过程. 主要研究电场强度及半柔性大分子链的刚性强度对穿孔过程的影响.发现：平均穿孔时间τ随电场强度的增大而减小,τ与链的长度N满足标度关系τ~N^α,并且电场强度E和弯曲能b对标度指数有显著影响. 研究结果表明,当电场强度为中等时,刚性弱和刚性强的大分子的穿孔过程是完全不同的. 研究半柔性大分子链穿越微孔的行为,有助于更深入认识生物大分子在生命体内的输运过程.     

可变抽样区间的非正态EWMA图的经济设计

本文主要讨论非正态总体下,可变抽样区间的EWMA图的经济设计问题。首先利用Burr分布近似各种非正态分布,建立可变抽样区间的非正态EWMA图的经济模型,使总期望费用最型小来确定参数的最优值;其次用遗传算法来寻找该经济模型的最优解,并给出工业中的一个例子;最后对可变抽样区间的非正态EWMA图的经济模型进行灵敏度分析。