Mathematical programs with multiobjective generalized Nash equilibrium problems in the constraints

This paper considers a class of mathematical programs that include multiobjective generalized Nash equilibrium problems in the constraints. Little research can be found in the literature although it has some interesting applications. We present a single level reformulation for this kind of problems and show their equivalence in terms of global and local minimizers. We find that the reformulation is a special case of the so-called mathematical program with equilibrium constraints which is extensively studied in the literature.     

Stereospecific assignments of protein NMR resonances based on the tertiary structure and 2D/3D NOE data

In many cases of protein structure determination by NMR a high-quality structure is required. An important contribution to structural precision is stereospecific assignment of magnetically nonequivalent prochiral methylene and methyl groups, eliminating the need for introducing pseudoatoms and pseudoatom corrections in distance restraint lists. Here, we introduce the stereospecific assignment program that uses the resonance assignment, a preliminary 3D structure and 2D and/or 3D nuclear Overhauser effect spectroscopy peak lists for stereospecific assignment. For each prochiral group the algorithm automatically calculates a score for the two different stereospecific assignment possibilities, taking into account the presence and intensity of the nuclear Overhauser effect (NOE) peaks that are expected from the local environment of each prochiral group (i.e., the close neighbors). The performance of the algorithm has been tested and used on NMR data of alpha-helical and beta-sheet proteins using homology models and/or X-ray structures. The program produced no erroneous stereospecific assignments provided the NOEs were carefully picked and the 3D model was sufficiently accurate. The set of NOE distance restraints produced by nmr2st using the results of the SSA module was superior in generating good-quality ensembles of NMR structures (low deviations from upper limits in conjunction with low root-mean-square-deviation values) in the first round of structure calculations. The program uses a novel approach that employs the entire 3D structure of the protein to obtain stereospecific assignment; it can be used to speed up the NMR structure refinement and to increase the quality of the final NMR ensemble even when no scalar or residual dipolar coupling information is available.     

“本博学位论文连做”培养模式的探索与研究*

“本博学位论文连做”培养模式是学士论文阶段在夯实理论基础的同时,改变本科阶段以学习课程为主的思维模式为以创新研究为主的思维模式;短暂的硕士阶段在理论知识进一步升华的基础上掌握本学科的研究现状和发展方向,提升发现问题、分析问题和解决问题的能力;博士阶段瞄准学科前沿,启发其发掘“新方法”和“新思路”,有效地实现学士学位论文和博士学位论文连做。     

对含重元素体系的接合二分量-标量相对论密度泛函计算方法

在相对论密度泛函ZORA方法的基础上,提出一种用于含重元素体系的接合二分量-标量相对论密度泛函计算方法.对于只含少数几个重元素的较大体系,仅对其中旋轨耦合作用强的重元素作二分量相对论计算,而对体系的其余部分则作标量相对论计算,通过对动能矩阵元的近似处理实现两种计算的接合.对一系列含6p区重元素分子进行计算的结果表明,当非重元素是第三周期以前的元素时,此方法与二分量ZO-RA方法的计算结果吻合得很好.当非重元素为第四周期元素时,计算结果有一定偏差,表明在后一种情况下旋轨耦合作用已比较显著,但误差仍在目前近似密度泛函计算的精度范围内.此方法可以有效地节省计算量,而且避免了Dyall方法的缺点.     

乙醇在杂多酸上的氧化、脱水和程序升温脱附研究

合成了两个系列具有Keggin结构的12-钒钼磷酸和钨钼磷酸,研究了它们对乙醇氧化、脱水的催化反应。借助程序升温脱附技术研究了反应物及产物乙醇、乙烯、乙醚等在样品上的程脱作用。讨论了钨、钒取代部分钼原于后对杂多酸酸性及氧化性能的影响。     

Co(II) Schiff碱载氧载氮性能研究

运用INDO－UHF计算方法研究了CO(Ⅱ) Schiff碱的载氧特性，结果表明，Co(Ⅱ)与O_2的作用是通过σ键组合，并具有较明显的反铁磁性耦合作用, 论证了作为第五轴向配体在可逆载氧过程中的必要性，对比研究了Co－N_2的相互作用. 计算表明，CO(Ⅱ)的Schiff碱络合物可能作为氧氮分离的活性物质，从而具有一定的、潜在的工业应用价值.     

在线氧含量分析中的自动反吹

为解决在线氧含量分析测试仪表常被聚合物堵塞的问题,提出了自动反吹的时序分配和实施控制方案,从而为安全生产提供了保障。     

Constrained cost-coupled stochastic games with independent state processes

We study non-cooperative constrained stochastic games in which each player controls its own Markov chain based on its own state and actions. Interactions between players occur through their costs and constraints which depend on the state and actions of all players. We provide an example from wireless communications.     

Linear interval equations with symmetric solution sets

Criteria for symmetry and boundedness are found for the combined solution set of a system of linear algebraic equations with interval coefficients. It is shown that the problem of the best inner interval estimation of a symmetric solution set can be exactly solved by linear programming methods.     

β=0.45, f=350 MHz Spoke腔的设计

近几年来,低b超导腔(例如spoke型，re-entrant 型,CH型)作为质子或者离子在中低能段的加速结构成为研究的热点.许多实验结果表明spoke腔在低能段是很好的选择,在中能段跟椭球腔相比也很具有竞争实力,为此,北京大学开展了β=0.45,频率为350MHz的spoke型质子超导加速腔研究. 本文详细阐述了这种腔的结构及电磁场的设计,从射频参数Q,r/Q,最大表面电磁场和加速效率的计算结果来看,它具有很好的加速性能.