不同色浆质量分数的水性聚氨酯涂料对聚氯乙烯表皮低温爆破性能的影响

本文制备了一系列不同色浆质量分数的水性聚氨酯涂料,并将其喷涂在汽车仪表板聚氯乙烯(PVC)表皮的背面形成复合材料。 用旋转流变仪表征了涂料的粘度以评价其喷涂性能;用差示扫描量热仪表征了材料的玻璃化转变温度(T_g);利用万能材料试验机表征了材料在-30 ℃条件下的拉伸性能及抗撕裂性能;用动态热机械分析仪表征了材料的损耗比随温度的变化。 结果表明:不同色浆质量分数的涂料都能喷涂,含有涂层材料PVC表皮在-30 ℃低温爆破性能与涂层材料的T_g、低温拉伸性能、抗撕裂性能的关系并不大,而与涂层材料的阻尼性能直接相关。 材料的阻尼性能越好,其低温爆破性能越好。     

老年人彩度对比敏感度函数研究及滤波应用

为研究老年人彩色视觉频率响应特性，获取彩度对比敏感度与空间频率之间的函数关系，本文在LCH均匀颜色空间基础上，固定明度和色调角值，以彩度作为变量，设计人眼彩度对比敏感度实验，进行人眼视觉观察实验。获得彩度对比敏感度与空间频率的关系，并构建指数型对比敏感度函数模型。经分析表明老年人眼彩度对比敏感度随着空间频率的增加，产生先升高再缓慢降低的变化，各色调角下彩度对比度存在差异。经分析人眼对比敏感度差异与人眼视觉辨色特性有很大的相关性。并且，将构建的对比敏感度函数模型用于实现基于人眼视觉系统的滤波处理。     

类氦离子1,3P激发态Schrodinger方程的直接解

利用相关函数（CF）-超球谐（HH）-广义Laguerre(GLF)方法直接求解类氦离子n1,3P（n=1,2,3）低躺激发态的Schrodinger方程,得氦原子的本征能量分别为-2.13317Eh (13P),-2.12383Eh(11P),-2.05810Eh(23P),-2.05516Eh(21P),-2.03235Eh(33P)和-2.03109Eh(31P),它们与文献值在........第6位上很好地吻合。这说明CFHHGLF方法也适用于类氦离子1,3P激发态。还给出了总角动量L=1的对称超球谐基函数和有关矩阵元的解析式。     

Comparison of two turbulent models in simulating evaporating liquid film in a wiped molecular distillator

Wiped molecular distillation is one kind of molecu-lar distillations, and its difference from others comes from the force by which the evaporating liquid film is formed. With quick rotation of the wiper, the liquid becomes thin-film well distributed on th…     

Application of torsion angle molecular dynamics for efficient sampling of protein conformations

We investigate the application of torsion angle molecular dynamics (TAMD) to augment conformational sampling of peptides and proteins. Interesting conformational changes in proteins mainly involve torsional degrees of freedom. Carrying out molecular dynamics in torsion space does not only explicitly sample the most relevant degrees of freedom, but also allows larger integration time steps with elimination of the bond and angle degrees of freedom. However, the covalent geometry needs to be fixed during internal coordinate dynamics, which can introduce severe distortions to the underlying potential surface in the extensively parameterized modern Cartesian-based protein force fields. A "projection" approach (Katritch et al. J Comput Chem 2003, 24, 254-265) is extended to construct an accurate internal coordinate force field (ICFF) from a source Cartesian force field. Torsion crossterm corrections constructed from local molecular fragments, together with softened van der Waals and electrostatic interactions, are used to recover the potential surface and incorporate implicit bond and angle flexibility. MD simulations of dipeptide models demonstrate that full flexibility in both the backbone phi/psi and side chain chi1 angles are virtually restored. The efficacy of TAMD in enhancing conformational sampling is then further examined by folding simulations of small peptides and refinement experiments of protein NMR structures. The results show that an increase of several fold in conformational sampling efficiency can be reliably achieved. The current study also reveals some complicated intrinsic properties of internal coordinate dynamics, beyond energy conservation, that can limit the maximum size of the integration time step and thus the achievable gain in sampling efficiency.     

Rationally Designed Axially Chiral Diarylethene Switches with High Helical Twisting Power

Three rationally designed axially chiral diarylethene switches were synthesized and their application as chiral dopants for phototunable cholesteric liquid crystal devices was investigated. Design of these molecules was based on the combination of photochromic dithienylcyclopentene core with bridged binaphthyl units as chiral precursors. Aromatic groups were introduced to the molecules at 6,6′‐positions of binaphthyls through a Suzuki–Miyaura coupling reaction. Their helical twisting powers (HTPs) are significantly higher than those of the known chiral diarylethenes reported as chiral dopants so far. Photocyclization of these molecules upon light irradiation brought out dramatic variation in HTPs between different states. The primary colors, red, green, and blue, were obtained in reflection on light irradiation and with thermal stability. Moreover, a multi‐switchable photodisplay was demonstrated using one of these chiral molecular switches.     

鸟嘌呤受羟基自由基损伤反应机理的量子化学研究

用密度泛函理论(DFT)研究羟基自由基与鸟嘌呤分子加成反应的过渡态, 并进行内禀反应坐标(IRC)反应路径解析, 结果表明, 羟基自由基加成到鸟嘌呤碳碳双键上. 利用B3LYP/6-31++G**对反应物、反应物络合物、过渡态以及产物络合物等反应通道上各个能量驻点的能量进行了计算, 得到反应活化能E_a=28.0867 kJ/mol. AIM计算结果显示, 过渡态结构中鸟嘌呤分子碳碳双键结构被削弱, 羟基自由基氧原子与鸟嘌呤分子碳碳双键中的C4原子具有较强的相互作用, 双键中剩余的π电子离域到了环体系中.     

Reversible Full‐Range Color Control of a Cholesteric Liquid‐Crystalline Film by using a Molecular Motor

By using a chiral molecular motor as a dopant in a cholesteric liquid‐crystalline film, fully reversible control of the reflection color of this film across the entire visible spectrum is possible. The large difference in helical twisting power between the two isomeric forms of the motor allows efficient light‐ and heat‐induced switching of the helicity of the cholesteric liquid‐crystal superstructure.     

FOURIER-TRANSFORM RAMAN AND INFRARED SPECTRA AND VIBRATIONAL ASSIGNMENT FOR SOLID GLUTARIMIDE

Abstract

The FT-Raman and FT-IR spectra of crystalline glutarimide and its N-deuterated derivative have been recorded in the range 4000-100 cm^?1. A complete vibrational assignment is given for all internal modes and is supported by normal coordinate analysis based on a general valence force field. The calculated frequencies are in very good agreement with experiment. A close similarity is found for frequencies of the corresponding vibrations of glutarimide and uracils in the solid state. It is concluded that the strength of hydrogen bonding in glutarimide is very similar to that in crystalline pyrimidine nucleic bases.     

In vivo lifetimes of the three color-sectors in bioluminescence emissions of the firefly Luciola praeusta at different temperatures

Bioluminescence emissions from fireflies have been well-studied for over a century. From the apparent features of the emitted light, conclusions have been drawn and hypotheses put forward on the characteristics of the highly efficient light emitting system. The basic emitter oxyluciferin, being chemically unstable, is difficult to study in isolation and, therefore, its analogs have been prepared and analyzed. In this letter, the lifetimes of the excited-state emitter oxyluciferin are measured, and an inference is drawn on the chemiluminescence reaction in vivo. The light from the Indian species of firefly Luciola praeusta contains three color-sectors: green, yellow, and red, and hence three optical filters are used to study time-resolved emissions from these sectors at different temperatures. All the three color-sectors are observed to be temperature sensitive in the time domain. An exponential variation of lifetime with temperature is observed for the emissions in these three regions.