基于RMC的微观截面参数化北大核心CSCD

为了进行堆芯计算,需要通过组件计算提前构建少群截面参数库。传统确定论的组件截面参数化方法针对宏观截面进行截面参数化,但这种方式不仅需要考虑多种物理状态参数,而且需要考虑历史效应对截面的影响。提出了基于核素微观截面的蒙卡程序参数化方法,该方法可以消除燃耗历史的影响,且考虑的物理状态仅为燃耗深度以及材料温度。利用蒙卡程序产生组件截面参数库耦合堆芯程序进行堆芯计算,首先用蒙卡程序同时统计对应状态点下的核素密度以及核素少群微观截面,再利用核素微观截面进而获得宏观截面进行后续堆芯计算。为了验证方法正确性,构造了一个自定义的压水堆模型,计算结果与连续能量蒙卡计算结果符合良好。     

On the conditions for the coincidence of two cubic Bézier curves

In a recent article, Wang et al. [2] derive a necessary and sufficient condition for the coincidence of two cubic Bézier curves with non-collinear control points. The condition reads that their control points must be either coincident or in reverse order. We point out that this uniqueness of the control points for polynomial cubics is a straightforward consequence of a previous and more general result of Barry and Patterson, namely the uniqueness of the control points for rational Bézier curves. Moreover, this uniqueness applies to properly parameterized polynomial curves of arbitrary degree.     

MM3 parameterization for the B?N dative bond

A number of compounds that contain the B? N dative bond have been found to exhibit intriguing physiological activities. Although there is no proven mechanism for this activity, one hypothesis is that some form of borane transfer reaction occurs. In this scenario, the B? N dative bond within the small molecule, putative pharmacore breaks, and the borane forms a new dative bond with a Lewis base site on some critical protein. For this hypothesis to be investigated further from a computational perspective, an improved MM3 parameter set for tetravalent B? tetravalent N bonds has been developed and is reported here. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 913–922, 2001     

Design and parameterization of a stochastic cellular automaton describing a chemical reaction

Although most of the work concerned with reaction kinetics concentrates on empirical findings, stochastic models, and differential equations, a growing number of researchers is exploring other methods to elucidate reaction kinetics. In this work, the parameterization of an utter discrete spatio-temporal model, more specifically, a cellular automaton (CA), describing the reaction of HCl with CaCO(3) , is suggested. Furthermore, a system of partial differential equations (PDE), deduced from a set of CA rules, is implemented to compare both modeling paradigms. In this article, the experimental setup to acquire time series of data is explained, a stochastic CA-based model and a continuous PDE-based model capable of describing the reaction are proposed, the models are parameterized using the experimental data and, finally, the relationship between a discrete time step of the CA-based model and the physical time is studied. Essentially, the parameterization of both models can be traced back to the quest for a solution of the inverse problem in which a (set of) rule(s), respectively a system of PDE, is deduced starting from the observed data. It is demonstrated that the proposed CA- and PDE-based models are capable of describing the considered chemical reaction with a high accuracy, which is confirmed by a root mean squared error between the simulated and observed data of 0.388 and 0.869 g CO(2) , respectively. Further, it is shown that an exponential or linear relationship can be used to link the physical time to a discrete time step of the CA-based model.     

Optimal control computation for nonlinear time-lag systems

In this paper, a computational scheme using the technique of control parameterization is developed for solving a class of optimal control problems involving nonlinear hereditary systems with linear control constraints. Several examples have been solved to test the efficiency of the technique.     

Force-field development and molecular dynamics simulations of ferrocene-peptide conjugates as a scaffold for hydrogenase mimics

The increasing importance of hydrogenase enzymes in the new energy research field has led us to examine the structure and dynamics of potential hydrogenase mimics, based on a ferrocene-peptide scaffold, using molecular dynamics (MD) simulations. To enable this MD study, a molecular mechanics force field for ferrocene-bearing peptides was developed and implemented in the CHARMM simulation package, thus extending the usefulness of the package into peptide-bioorganometallic chemistry. Using the automated frequency-matching method (AFMM), optimized intramolecular force-field parameters were generated through quantum chemical reference normal modes. The partial charges for ferrocene were derived by fitting point charges to quantum-chemically computed electrostatic potentials. The force field was tested against experimental X-ray crystal structures of dipeptide derivatives of ferrocene-1,1'-dicarboxylic acid. The calculations reproduce accurately the molecular geometries, including the characteristic C2-symmetrical intramolecular hydrogen-bonding pattern, that were stable over 0.1 micros MD simulations. The crystal packing properties of ferrocene-1-(D)alanine-(D)proline-1'-(D)alanine-(D)proline were also accurately reproduced. The lattice parameters of this crystal were conserved during a 0.1 micros MD simulation and match the experimental values almost exactly. Simulations of the peptides in dichloromethane are also in good agreement with experimental NMR and circular dichroism (CD) data in solution. The developed force field was used to perform MD simulations on novel, as yet unsynthesized peptide fragments that surround the active site of [Ni-Fe] hydrogenase. The results of this simulation lead us to propose an improved design for synthetic peptide-based hydrogenase models. The presented MD simulation results of metallocenes thereby provide a convincing validation of our proposal to use ferrocene-peptides as minimal enzyme mimics.     

高速列车气动外形优化研究进展

随着运行速度的提升, 高速列车对气动外形的要求也越来越高, 追求性能优异、美观大方的气动外形是新型高速列车研发的一个重要方向. 基于当前高速列车外形研发的思路, 可以将气动外形优化概括为基于流场机理的改型优化和基于优化算法的外形优化两类. 本文简要回顾了当前国内外在这两类优化途径上的系列工作, 着重介绍了作者所在团队近年来做过的一系列气动外形优化工作. 在基于流场机理的改型优化上, 着重从"和谐号"和"复兴号"这两款主力车型的外形研发上探讨其改型优化的思路, 主要探讨了空调导流罩、受电弓平台、风挡和转向架裙板几类对列车阻力影响较为明显的部件的优化设计,并介绍了其相对于上一代车型在气动性能上的提升. 基于优化算法的外形优化方法,则因循气动外形优化流程, 在列车外形已经具有较好性能的基础上,以高速列车头型流线型为主要优化对象,分别从高速列车参数化方法、替代模型开发以及优化算法改进三个方面进行介绍.其中,高速列车参数化方法主要介绍了局部型函数法、修正车辆造型函数法和类别/形状函数法三类;替代模型开发介绍了最优化替代模型和基于交叉验证的Kriging模型; 在优化算法的改进上介绍了改进的非劣分类多目标粒子群算法和连续域混沌蚁群算法两方面的内容.基于上述三个方面介绍了气动外形优化策略在典型工程上的应用案例.      

Hitchin System on Singular Curves

We study the Hitchin system on singular curves. We consider curves obtainable from the projective line by matching at several points or by inserting cusp singularities. It appears that on such singular curves, all basic ingredients of Hitchin integrable systems (moduli space of vector bundles, dualizing sheaf, Higgs field, etc.) can be explicitly described, which can be interesting in itself. Our main result is explicit formulas for the Hitchin Hamiltonians. We also show how to obtain the Hitchin integrable system on such curves by Hamiltonian reduction from a much simpler system on a finite-dimensional space. We pay special attention to a degenerate curve of genus two for which we find an analogue of the Narasimhan–Ramanan parameterization of the moduli space of SL(2) bundles as well as the explicit expressions for the symplectic structure and Hitchin-system Hamiltonians in these coordinates. We demonstrate the efficiency of our approach by rederiving the rational and trigonometric Calogero–Moser systems, which are obtained from Hitchin systems on curves with a marked point and with the respective cusp and node.