正碳离子样的过渡态类似物研究进展

综述了应用酶催化过渡态理论设计的几类正碳离子样的过渡态类似物作为酶的抑制剂的研究进展。其中包括类异戊二烯的正离子过渡态类似物,唾液酸转移酶的过渡态类似物,3-脱氧-D-甘露糖-2-辛酮糖酸酯-8-磷酸酯(KDO8P) 合成酶的过渡态类似物,尿苷二磷酸酯葡糖醛酸基转移酶(UGT) 的过渡态类似物。     

电解法微量溶解氧分析仪校准装置的研制

基于法拉第电解定律研制电解法微量溶解氧分析仪校准装置。利用理论计算确定校准装置的技术指标及水中微量溶解氧浓度的不确定度,经与比色法比对,该装置用于校准微量溶解氧分析仪的可行性得到验证。     

Theoretically probing the possible degradation mechanisms of an FeNC catalyst during the oxygen reduction reaction

For the FeNC catalyst widely used in the oxygen reduction reaction (ORR), its instability under fuel cell (FC) operating conditions has become the biggest obstacle during its practical application. The complexity of the degradation process of the FeNC catalyst in FCs poses a huge challenge when it comes to revealing the underlying degradation mechanism that directly leads to the decay in ORR activity. Herein, using density functional theory (DFT) and ab initio molecular dynamics (AIMD) approaches and the FeN₄ moiety as an active site, we find that during catalyzing the ORR, Fe site oxidation in the form of *Fe(OH)₂, in which 2OH* species are adsorbed on Fe on the same side of the FeN₄ plane, results in the successive protonation of N and then permanent damage to the FeN₄ moiety, which causes the leaching of the Fe site in the form of Fe(OH)₂ species and a sharp irreversible decline in the ORR activity. However, other types of OH* adsorption on Fe in the form of HO*FeOH and *FeOH intermediates cannot cause the protonation of N or any breaking of Fe–N bonds in the FeN₄ moiety, only inducing the blocking of the Fe site. Meanwhile, based on the competitive relationship between catalyzing the ORR and Fe site oxidation, we propose a trade-off potential (U^RHE_TMOR) to describe the anti-oxidation abilities of the TM site in the TMN_X moiety during the ORR.

We summarize possible catalyst degradation mechanisms during the ORR. Protonation on an N atom of bare FeNC catalysts is difficult, leaching of the Fe site is also likely to happen, due to successive N protonation that destroys the FeN₄ moiety releasing Fe(OH)₂ species.     

On a generalized taylor theorem: A rational proof of the validity of the homotopy analysis method

IntroductionIn 1 7thcenturyIsaacNewton[1]gavesuchabinomialexpressionforfractionalandnegativeexponents(1 +t) α,i.e.,(1 +t) α =1 + +∞k=1α(α-1 ) (α-2 )… (α -k+ 1 )k !tk　　 (α≠ 0 ,1 ,2 ,… ) ,(1 )whoseconvergenceradiusisone.Furthermore ,theclassicalTaylorseries (seeRef.[2 ] )limm→+∞ mk=0f(k) (z0 )k !(z-z0 ) k (2 )ofacomplexfunctionf(z)atz=z0 isvalidmostlyinarestrictedconvergenceregion｜z-z0 ｜相似文献   

亚半正定阵左右逆特征值问题的进一步研究

１　引　言文［１］研究了亚半正定阵的左右逆特征值问题,它的更一般提法是问题Ｉ给定Ｘ、Ｚ使得其中Ｒｎ×ｍ表示全体ｎ×ｍ实阵的集合;即表示全体亚半正定阵集合［２］．文［１］得到了问题１有解的充要条件及解的通式,但从文［１］中主要定理给出的通式来看,子矩阵Ａ１３、Ａ１４及Ａ４３的表达式还没有得到,因此有必要对问题Ⅰ的通解作进一步的研究．本文将通过建立一个亚半正定阵的判定准则,圆满地解决以上问题． 为方便起见,本文用 及Ⅰ分别表示Ｒｎ×ｍ中秩为ｒ的矩阵集合、ｎ×正交矩阵集合及单位矩阵;而用　分别表示ｎ ×…     

A novel hydrogen‐bonded microporous framework constructed from two different metal complexes

A hydrogen‐bonded coordination supramol­ecule, (meso‐5,7,­7,­12,14,14‐hexa­methyl‐1,4,8,11‐tetra­aza­cyclo­tetra­decane‐κ⁴N)­nickel(II) [N,N‐o‐phenylenebis­(oxamato)­‐κ⁴O,N,N′,O′]nickelate(II) dihydrate, [Ni(C₁₆H₃₆N₄)][Ni(C₁₀H₄N₂O₆)]·2H₂O or [Ni(meso‐cth)]­[Ni(opba)]·2H₂O, has been prepared and characterized by X‐ray crystallographic analysis. The two complex ions, i.e. [Ni(meso‐cth)]²⁺ and [Ni(opba)]^2?, are hydrogen bonded to each other, resulting in two‐dimensional neutral supramolecular sheets. The sheets stack along the a direction to produce a three‐dimensional architecture with one‐dimensional channels in which hydrogen‐bonded chains of water mol­ecules are included.     

单模光纤中皮秒啁啾脉冲压缩

对单模光纤正群速色散区秒啁啾脉冲的非线性传进行了近似的解析分析和定量的数值计算。结果表明，负啁啾脉冲在传输过程中能得到有效压缩。压缩比与脉冲初始峰值功率和初始啁啾程度有关。初始峰值功率一定的脉冲，其压缩比随初始啁啾程度的增大面大，初始啁啾程度一定的脉冲，压缩比随初始峰值功率的增大而减小，表明自相位调制效应导致脉冲压缩效果变差。计算结果还表明，在脉冲时域宽度得到压缩的同时，光谱宽度也能得到同步压缩。     

Strain effects on optical properties of pyramidal InAs/GaAs quantum dots

Strain distribution and optical properties in a self-assembled pyramidal InAs/GaAs quantum dot grown by epitaxy are investigated. A model, based on the theory of linear elasticity, is developed to analyze three-dimensional induced strain field. In the model, the capping material in the heterostructure is omitted during the strain analysis to take into account the sequence of the fabrication process. The mismatch of lattice constants is the driving source of the induced strain and is treated as initial strain in the analysis. Once the strain analysis is completed, the capping material is added back to the heterostructure for electronic band calculation. The strain-induced potential is incorporated into the three-dimensional steady-state Schrödinger equation with the aid of Pikus–Bir Hamiltonian with modified Luttinger–Kohn formalism for the electronic band structure calculation. The strain field, the energy levels and wave functions are found numerically by using of a finite element package FEMLAB. The energy levels as well as the wave functions of both conduction and valence bands of quantum dot are calculated. Finally, the transition energy of ground state is also computed. Numerical results reveal that not only the strain field but also all other optical properties from current model show significant difference from the counterparts of the conventional model.     

Entropy squeezing of an atom with a k-photon in the Jaynes--Cummings model

The entropy squeezing of an atom with a k-photon in the Jaynes-Cummings model is investigated. For comparison, we also study the corresponding variance squeezing and atomic inversion. Analytical results show that entropy squeezing is preferable to variance squeezing for zero atomic inversion. Moreover, for initial conditions of the system the relation between squeezing and photon transition number is also discussed. This provides a theoretical approach to finding out the optimal entropy squeezing.     

ASYMPTOTIC BEHAVIOR OF SOLUTIONS OF NONLINEAR DELAY DIFFERENTIAL EQUATIONS

Sufficient conditions are established for the asymptotic behavior of solutionsof nonlinear delay differential equations x′(t)+sum from i=1 to m(pi(t)x(t-т_i))=F(t,x_t),t≥0where 0<т_1<т_2<…<т_m≤r,pi∈C([0,∞)),i=1,2,…,m,F∈C([0,∞)×C_0,R).C_0=C([-r,0],R)equipped with the sup norm ||·|| forsome r>0. A new result is established, some known results are improved.