分子离子NO+激发态的势能函数

100公里以上的大气分子离子主要为NO~+。它的辐射特点及它与电子、原子或分子的相互作用,对于理解大气的化学过程具有特别重要的意义。为了研究这些过程,确定NO~+分子离子基态及其各个激发态的分子势能函数是非常重要的。精确的X~1Σ~+,A~1Ⅱ和a~3∑~+势能曲线已发表;基于光电子谱的研究发现了NO~+的其它激发态,但对于这些激发态的研究尤其是势能函数的研究不多。本文研究并导出NO~+的基态和10个激发态的势能函数。     

SYNTHESIS, STRUCTURE AND PROPERTIES OF INTERPENETRATING SULFONIC ACID RESINS WITH HIGH CAPACITY

Two series of interpenetrating sulfonic acid resins (ISAR), 10×n and n×10, were prepared by means of the wet method, and the physicochemical, thermodynamic and kinetic properties of the ISAR were measured. The results show: 10×n resins exhibit better properties than n×10 ones, mainly in higher apparent degree of crosslinking and larger conformational entropy effect, among which, 10×1 resin exhibits the best thermodynamic and kinetic properties. In the DTA graphs of n×10 resins, there are two T_g and two T_(ox), but in those of 10×n, only one T_g and one T_(ox). This result well supports the conclusion that 10×n resins have much better interpenetrating structural aspects.     

聚氨酯／聚甲基丙烯酸甲酯互穿聚合物网络的研究

本文对(蓖麻油-聚乙二醇)聚氨酯/聚甲基丙烯酸甲酯(PU/PMMA)互穿聚合物网络(IPN)体系进行了研究.实验结果表明:IPN的力学性能受网络化学构型控制.在PU/PMMA为25/75时,应力-应变曲线出现屈服点,产生类似皮革行为,并在此点抗张强度最高,表现明显的协同效应.动态力学性能及电镜均证明该体系相分离十分严重,通过加入扩链剂及网间交联剂能显著改善两组分相容性,其中网间交联剂效果最好。     

Event-triggered sliding mode control for switched genetic regulatory networks with persistent dwell time

This paper focus on the event-triggered sliding mode controller design for discrete-time switched genetic regulatory networks (GRNs) with persistent dwell time (PDT) switching. Firstly, the observation error dynamics of switched GRNs with PDT is constructed in the light of event-triggered sliding mode control (SMC) scheme. Next, sufficient conditions are derived to ensure the exponential stability of the augmented plant. Moreover, an event-triggered SMC law is synthesized to impel the system trajectories onto the sliding surface in a finite time. Finally, a verification example is provided to illustrate the effectiveness and potential of the proposed method.     

Rigorous results on the thermodynamics of the dilute Hopfield model

We study the Hopfield model of an autoassociative memory on a random graph onN vertices where the probability of two vertices being joined by a link isp(N). Assuming thatp(N) goes to zero more slowly thanO(1/N), we prove the following results: (1) If the number of stored patternsm(N) is small enough such thatm(N)/Np(N) 0, asN, then the free energy of this model converges, upon proper rescaling, to that of the standard Curie-Weiss model, for almost all choices of the random graph and the random patterns. (2) If in additionm(N) < ln N/ln 2, we prove that there exists, forT< 1, a Gibbs measure associated to each original pattern, whereas for higher temperatures the Gibbs measure is unique. The basic technical result in the proofs is a uniform bound on the difference between the Hamiltonian on a random graph and its mean value.     

Crosslinking of vinyl‐terminated biphenyl and naphthalene side‐chain liquid‐crystalline poly(epichlorohydrin) derivatives

We performed the crosslinking of vinyl‐terminated biphenyl and naphthalene side‐chain liquid‐crystalline polyethers using peroxide‐type initiators with and without the addition of tertiary amine promoters. The crosslinking temperatures were chosen in the range of mesophase stability to allow the mesophase order to be frozen. The biphenyl derivatives, with a high isotropization temperature, were crosslinked to a large extent. This led to anisotropic thermosets. To crosslink naphthalene derivatives, amine promoters were needed, but degrees of crosslinking were lower, and anisotropic elastomers were obtained. Crosslinking processes were studied by differential scanning calorimetry, polarized optical microscopy, and Fourier transform infrared spectroscopy. The nature of the frozen mesophase was confirmed by X‐ray diffraction studies on mechanically oriented samples. © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 40: 2237–2244, 2002     

Charge calculations in molecular mechanics. Part 8 Partial atomic charges from classical calculations

Summary The CHARGE2 programme, which involves the classical calculation of both the inductive and resonance contributions to the partial atomic charges in molecules is described, and the charges and electrostatic potentials obtained presented for some illustrative examples.In substituted methanes (CH₃X, CF₃X, CCl₃X) the effects of varying the electronegativity of the substituents and the - and -substituent contributions are clearly illustrated for a variety of substituent groups X.The problems involved in the inclusion of silicon into this scheme are detailed, together with the methods of overcoming them. The partial atomic charges ( and contributions) and electrostatic potentials for some silicon oxygen compounds are presented and discussed.The partial atomic charges from CHARGE2 for all the natural amino acids as their N-acetyl, N-methyl-amides are given and compared with those obtained from the AMBER and ECEPP/2 force fields. Considerable differences in these figures are observed, with the AMBER charges consistently much larger than those from the other two methods.The CHARGE2 partial atomic charges and electrostatic potentials for the four common nucleic acids, adenine, cytosine, guanine and thymine, are given and compared with those derived from other calculations. Again there is general similarity but also there are considerable differences, with those from the AMBER force field somewhat larger than the other methods.For previous parts in this series, see Refs. 1-7.     

Prediction of Complexation Properties of Crown Ethers Using Computational Neural Networks

A computational neural network method was used for the prediction of stability constants of simple crown ether complexes. The essence of the method lies in the ability of a computer neural network to recognize the structure-property relationships in these host-guest systems. Testing of the computational method has demonstrated that stability constants of alkali metal cation (Na+, K+, Cs+)-crown ether complexes in methanol at 25 °C can be predicted with an average error of ±0.3 log K units based on the chemical structure of the crown ethers alone. The computer model was then used for the preliminary analysis of trends in the stabilities of the above complexes.