Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

Recently, we have developed a new tight-binding quantum chemical molecular dynamics program “Colors” for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO₂(111) support. Significant electron transfer from the Pt particle to the CeO₂(111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO₂ surface is a main reason for the strong interaction of the Pt particle and CeO₂(111) support.     

Amending cultures of selenium-resistant bacteria with dimethyl selenone

A possible biological intermediate in the reduction and methylation of selenium oxyanions, dimethyl selenone, was synthesized, and the first experiments involving the amendment of selenium resistant bacterial cultures with this compound are reported. The amount of volatile, reduced selenium-containing species released from these cultures into the headspace is significantly more than that produced in analogous experiments involving sodium selenate amended cultures. Dimethyl selenone is reduced in the presence of dimethyl sulfide and dimethyl disulfide in a complex growth medium, trypticase soy broth with 0.1% nitrate. This reduction occurs whether or not the reduced sulfur compounds are biologically produced.     

正负系数中立型差分方程的正解的存在性

In this paper the sufficient conditions for the existence of positive solutions of the neutral difference equations with positive and negative coefficients are established. The results improve some known conclusions in the literature     

C~k连续的保形分段2k次多项式插值

1．引言在每个子区间上，通过插入至多一个内结点，Brodlie和Butt［1］给出了分段三次多项式保形插值算法，Randal［2］等讨论了分段五次多项式插值，作者［31讨论了一般分段奇次多项式的保形插值，并且给1了内结点的位置范围公式．这种插值方法完全解决了一般的分段奇次多项式的保形插值问题．关于分段偶次多项式的保形插值，大多数文献只讨论分段二次保形插值，这里要特别指出的是Shumake［4j导出了二次样条保凸的充要条件，并且给出了一个二次样条保形插值的方法．在每一个子区间上至多插入一个内结点，则一个二次插值样条就可得到．作…     

Reversible addition–fragmentation transfer (RAFT) copolymerization of methyl methacrylate and styrene in miniemulsion

In the reversible addition–fragmentation transfer (RAFT) copolymerization of two monomers, even with the simple terminal model, there are two kinds of macroradical and two kinds of polymeric RAFT agent with different R groups. Because the structure of the R group could exert a significant influence on the RAFT process, RAFT copolymerization may behave differently from RAFT homopolymerization. The RAFT copolymerization of methyl methacrylate (MMA) and styrene (St) in miniemulsion was investigated. The performance of the RAFT copolymerization of MMA/St in miniemulsion was found to be dependent on the feed monomer compositions. When St is dominant in the feed monomer composition, RAFT copolymerization is well controlled in the whole range of monomer conversion. However, when MMA is dominant, RAFT copolymerization may be, in some cases, out of control in the late stage of copolymerization, and characterized by a fast increase in the polydispersity index (PDI). The RAFT process was found to have little influence on composition evolution during copolymerization. The synthesis of the well‐defined gradient copolymers and poly[St‐b‐(St‐co‐MMA)] block copolymer by RAFT miniemulsion copolymerization was also demonstrated. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 6248–6258, 2004     

GENERALIZED SIMULTANEOUS CHEBYSHEV APPROXIMATION

In this note,we develop,without assuming the Haar condition,a generalized simultaneousChebyshev approximation theory which is similar to the classical Chebyshev theory and con-rains it as a special case.Our results also contain those in[1]and[3]as a special case,and thetwo conjectures proposed by C.B.Dunham in[2]are proved to be true in the case of simulta-neous approximation.     

Fuzzy集的基数

关于Fuzzy集的基数，[1]中曾对有限支集的Fuzzy集以及极苛刻条件下的无限Fuzzy集给出过一种定义。但是，正如本文将要指出的那样，该定义是不合理的。本文将从研究Fuzzy映射入手，给出Fuzzy集基数的一般性定义。基于这一定义，不但得到有关基数的大部分结论，而且有其自身的特殊性。     

无原子布氏代数理论的计算复杂性

研究无原子布氏代数的计算复杂性 .得到了下面的新定理 :定理 1　无原子布氏代数理论Δ具有完全的量词消去法 ,也就是说每一个式子都Δ等价于一个开式子 .定理 2　无原子布氏代数的初等型Γ (x1,… ,xn)是由型内的不含量词的全体开式子所唯一决定 .定理 3　无原子布氏代数的一个长度为 n的语句的判断过程所消耗的 Turing时间和空间都是属于 2 2 cn指数级 .     

Facile one-step synthesis of a thia-bridged bis-1,10-phenanthroline macrocycle

An efficient one-pot synthesis of a macrocyclic ligand, consisting of two 1,10-phenanthroline nuclei bridged by sulfur, is described. A spectrophotometric investigation reveals the isolated compound to be the mono-trifluoroacetate salt. Symmetrical NH- and S-bridged tetradentate ligands were also synthesized by the new method.     

定常的热传导-对流问题的Galerkin/Petrov最小二乘混合元方法

1.引言 热传导-对流问题是大气动力学中的一个重要的方程,这个方程组也称为强迫耗散的非线性系统方程组,其较Navier-Stokes方程多了一个未知函数温度场,且温度与速度和压力之间存在着复杂的非线性关系.从热动力学可知,任何运动都会产生热量即有温度,而且温度与速度和压力之间必定互相转化,因此对该非线性系统的研究更具有实际意义.[1]先对