N_2和O_2纯转动拉曼光谱(PRRS)的温度特性

计算了N2 和O2 的PRRS ,讨论了其温度特性。提出通过测量N2 和O2 的PRRS计算大气温度的方法。     

TDI三聚体的合成研究

以一种碱金属羧酸盐K-1000作为甲苯二异氰酸酯(TDI)三聚反应的催化剂合成了以TDI三聚体为主要成分的多异氰酸酯固化剂。对合成工艺条件进行了探讨。结果表明,将反应温度控制在35℃,催化剂K-1000用量为0.06%时,用苯甲酰氯作为阻聚剂可得到性能基本稳定的TDI三聚体产品。     

(2-甲基丙烯酰氧乙基)三甲基氯化铵-丙烯酰胺反相微乳液共聚合研究

采用SPAN-OP复合乳化剂和K_2S_2O_8-Na_2SO_3氧化还原引发剂,进行(2-甲基丙烯酰氧乙基)三甲基氯化铵-丙烯酰胺的反相微乳液共聚合。测得单体的竞聚率r_(DM·MC)=1.11±0.16,r_(AM)=0.53±0.08。在单体总浓度为20—40％(wt),引发剂浓度为0.01—0.05％,乳化剂浓度为10—18％,聚合温度为299K的条件下,得到共聚反应动力学方程:R_p=k[M]~(1.07)[I]~(0.52)[E]~(0.90),文中对上述结果做了解释。     

Quasiclassical trajectory calculations to evaluate a kinematic constraint on internal energy in suprathreshold collision energy abstraction reactions

Experimentally observed product quantum state distributions across a wide range of abstraction reactions at suprathreshold collision energies have shown a strong bias against product internal energy. Only a fraction, sometimes quite a small fraction, of the energetically accessible product quantum states are populated. Picconatto et al. [J. Chem. Phys. 114, 1663 (2001)] noted a simple mathematical relationship between the highest-energy rovibrational states observed and the kinematics of the reaction system. They proposed a reaction model based on reaction kinematics that quantitatively explains this behavior. The model is in excellent agreement with measured quantum state distributions. The assumptions of the model invoke detailed characteristics of reactive trajectories at suprathreshold collision energies. Here we test those assumptions using quasiclassical trajectory calculations for the abstraction reactions H+HCl-->H2+Cl, D+HCl-->HD+Cl, and H+DCl-->HD+Cl. Trajectories were run on a potential-energy surface calculated with a London-Eyring-Polyani-Sato function with a localized 3-center term (LEPS-3C) previously shown to accurately reproduce experimentally observed product state distributions for the H+HCl abstraction reaction. The trajectories sample collision energies near threshold and also substantially above it. Although the trajectories demonstrate some aspects of the model, they show that it is not valid. However, the inadequacy of the proposed model does not invalidate the apparent kinematic basis of the observed energy constraint. The present results show that there must be some other molecular behavior rooted in the reaction kinematics that is the explanation and the source of the constraint.     

An explanation of the unusual strength of the hydrogen bond in small water clusters

We seek to explain why the hydrogen bond possesses unusual strength in small water clusters that account for many of the complex behaviors of water. We have investigated and visualized the donation of covalent character from covalent (sigma) to hydrogen bonds by calculating the eigenvector coupling properties of quantum theory of atoms in molecules (QTAIM), stress tensor σ ( r ), and Ehrenfest Force F ( r ) on the F ( r ) molecular graph. The next-generation three-dimensional (3-D) bond-path framework sets are presented, and only the F ( r ) bond-path framework sets reproduce the earlier finding on the coupling between covalent (sigma) and hydrogen bonds that possess a degree of covalent character. Exploration of the bond-path between the covalent (sigma) and hydrogen bond's critical points provides an explanation for the previously obtained coupling results. The directional character of the covalent (sigma) and hydrogen bonds' 3-D bond-path framework sets for the F ( r ) explains differences found in the earlier results from QTAIM and the stress tensor σ ( r ).     

二烯丙基二甲基氯化铵—丙烯酰胺反相乳液聚合的动力学特征研究

采用油酸失水山梨醇酯（ＳＰＡＮ）－壬基酚聚氧化乙烯醚（ＯＰ）复合乳化剂与Ｋ２Ｓ２Ｏ８－Ｎａ２ＳＯ３氧化还原引发剂，进行二烯丙基二甲基氯化铵－丙烯酰胺反相乳液共聚合，测得单体的竞聚率为γＤＡＤＭＡＣ＝０．１４±０．１１，γＡＭ＝５．０５±０．６６；在单体浓度为２５─４５％，引发剂浓度０．０６—０．１％，乳化剂浓度为５—９％，聚合温度３０３Ｋ条件下，得到了共聚反应动力学方程：Ｒｐ＝ｋ［Ｍ］０．６８［Ｉ］１．３１［Ｅ］０．７３，文中对上述结果做了解释．     

不确定信息处理及在归纳学习中的应用

信息的不确定性是由于模糊性、随机性、不完全性、不精确性等因素造成的,不确定性信息在现实世界中广泛存在.关于这方面的研究主要集中在模糊性这种不确定性上.我们课题组在此领域的研究已经持续20余年,概括起来讲,早期的研究兴趣在于模糊(非可加)测度与积分的理论建立,主要研究了传统的可加测度与积分理论到非可加情况的推广;尔后的兴趣转向为如何用数值方法确定非可加测度;近期的研究兴趣在于从已有数据中获取模糊控制规则以及具有模糊表示的归纳学习问题.近10年的研究曾得到了多项基金项目资助,出版专著3部,发表学术论文100余篇,30余篇被SCI收录,20余篇被EI收录,省级以上奖励3项.以下是我们近期研究工作的一个总结,主要包括模糊决策树归纳;基于模糊信息的决策表简化;产生模糊规则的扩张矩阵算法;模糊归纳学习在其他领域中的应用;基于示例学习的模糊控制等.     

Electron attachment to propargyl chloride, 305-540 K

Electron attachment to propargyl chloride (HC≡C-CH(2)Cl) was studied in a flowing-afterglow Langmuir-probe apparatus from 305 to 540 K. The sole ion product in this temperature range is Cl(-). Electron attachment is very inefficient, requiring correction for a competing process of electron recombination with molecular cations produced in reaction between Ar(+) and propargyl chloride and subsequent ion-molecule reactions. The electron attachment rate coefficient was measured to be 1.6×10(-10)cm(3)?s(-1) at 305 K and increased to 1.1×10(-9)cm(3)?s(-1) at 540 K.     

Electron-catalyzed mutual neutralization of various anions with Ar+: evidence of a new plasma process

The mutual neutralization of anions with Ar+ has been studied by variable electron and neutral density attachment mass spectrometry. Evidence of a previously unobserved plasma loss process, electron-catalyzed mutual neutralization (ECMN), e.g., SF6-+Ar+ + e-→neutrals + e-, is reported. Results for 10 species suggest that ECMN occurs generally and significantly affects the total ion-loss rate in plasmas with electron densities exceeding 10(10) cm-3. ECMN is discussed in the context of other known three-body plasma processes, the mechanisms for which appear insufficient to explain the observed effect. A mechanism for ECMN involving an incident electron facilitating energy transfer to the internal modes of the anion is proposed.     

How Do Cultural Classes Emerge from Assimilation and Distinction? An Extension of the Cucker-Smale Flocking Model

When cultural tastes are not neutral but hierarchically matched to social status, people assimilate themselves to higher status by consuming cultural goods while distinguishing themselves from lower status by developing new tastes. Extending the Cucker-Smale model for mutual influence among agents, we examine when and how many cultural classes emerge from continuous distributions of tastes and what conditions those classes satisfy, through the assimilation-distinction mechanism. We simulate the models with different initial distributions of tastes (uniform, normal, and chi-square), given various ranges of 2 parameters: (a) the strength and (b) the range of distinction relative to assimilation. Tastes are flocking and cultural classes emerge when the range of assimilation is much larger than that of distinction. The number of classes increases with the strength of distinction, whereas the distance between classes equals the range of distinction. Some properties of emergent classes are mathematically proved. First, in a two-class system, the stronger distinction, the larger the upper class. Second, in a three-class system, the middle class is necessarily larger than the lower class and likely larger than the upper class. Third, a 3-class system cannot emerge if distinction is weaker than assimilation. These properties are universal and do not depend on the initial distribution of cultural tastes. This independence predicts homogeneous cultural classes emerging across different social conditions. Also, the cultural middle class as the largest group may explain why subjective class consciousness is often higher than objective position. Unless assimilating efforts can reach an infinite range, there emerges a cultural outcast at the lowest end of the cultural hierarchy.