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101.
Dielectric relaxation study of the binary mixtures of poly(vinyl pyrrolidone) (PVP) (Mw=24000, 40000 and 360000 g mol−1) with ethyl alcohol (EA) and poly(ethylene glycol)s (PEGs) (Mw=200 and 400 g mol−1) in dilute solutions of dioxane were carried out at 10.1 GHz and 35°C. The relaxation time of PVP-EA mixtures was interpreted
by the consideration of a wait-and-switch model in the local structure of self-associated ethyl alcohol molecules and also
the PVP chain length as a geometric constraint for the reorientational motion of ethyl alcohol molecules. The formation of
complexes and effect of PVP chain length on the molecular dynamics, chain flexibility and stretching of PEG molecules in PVP-PEG
mixtures were explored from the comparative values of dielectric relaxation time. Further, relaxation time values in dioxane
and benzene solvent confirm the viscosity independent molecular dynamics in PVP-EA mixtures but the values vary significantly
with the non-polar solvent environment. 相似文献
102.
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. 相似文献
103.
Jean-Marie Lehn 《Journal of Chemical Sciences》1994,106(5):915-922
The article discusses molecular recognition and overviews the key concepts -storage and retrieval of chemical information
by molecular structures, supramolecular reagents and catalysts, molecular transport, semiochemistry and self assembly. The
prospects of controlling supramolecular architecture through engineered molecular recognition and design of ‘programmed systems’
controlled by molecular information are also discussed. 相似文献
104.
105.
F.F. Karpeshin J. da Providência C. Providência J. da Providência Jr 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(3):319-326
Two types of extreme collective motion, large-amplitude many-phonon vibration of the ionic core and rotation of the cluster
with high angular momenta, are considered. The interplay between vibration and collective motion towards fission is discussed.
A new mechanism of formation and rupture of the neck is proposed which is based on the Franck-Condon principle, and accounts
for the interplay between vibration and fission. Under rotation, the change of the shape of the cluster and a phase transition
from axially symmetric to triaxial ellipsoid are predicted. For studying the effects, vibrational motion can be induced by
laser radiation. Rotational motion may arise in collisions of clusters.
Received 26 April 2001 and Received in final form 15 October 2001 相似文献
106.
低功率泵浦Ti:Al2O3自锁模激光器 总被引:2,自引:0,他引:2
本文报道了低功率泵浦的Ti:Al2O3激光器实现了稳定的自锁模运转,锁模脉冲宽度为180fs。分析了激光器的结构及工作特性。 相似文献
107.
Thermotropic copolyester fibers of oxynaphthoate and oxybenzoate have been subjected to conditions that promote solid-state polymerization as well as annealing. The annealing process causes the crystals to perfect with a simultaneous increase in heat of fusion and melting temperature. Solid-state polymerization, a reaction rate-controlled process, causes the polymer viscosity average molecular weight to increase by chain extension from about 14,000 g/mole to more than 87,000 g/mole with a simultaneous impressive increase in tenacity from about 10 g/d (1.2 GPa) to almost 30 g/d (3.7 GPa). To understand the changes in mechanical properties, we have modeled the fiber structure as short rod-like molecules poorly bonded to a continuous matrix of parallel molecules. Lengthening of the reinforcing molecules facilitates better transfer of load from matrix to molecules, resulting in higher tenacity fibers. © 1994 John Wiley & Sons, Inc. 相似文献
108.
109.
110.
Yoshitomo Ono Naoyuki Kawashima Hiroto Kudo Tadatomi Nishikubo Takabumi Nagai 《Journal of polymer science. Part A, Polymer chemistry》2007,45(14):2978-2988
The ring‐opening copolymerization of a glycidyl ester derivative having a benzophenone group and the donor–acceptor norbornadiene (D‐A NBD) dicarboxylic acid, 5‐(4‐methoxyphenyl)‐1,4,6,7,7‐pentamethyl‐2,5‐norbornadiene‐2,3‐dicarboxylic acid, monoglycidyl ester derivatives with D‐A NBD dicarboxylic anhydride using tetraphenylphosphonium bromide as a catalyst proceeded smoothly to give novel self‐photosensitizing NBD polymers in good yields. The molecular weight of these polyesters was about 4,000, and lower than that of analogous NBD polymers having no benzophenone group. All the synthesized NBD polymers isomerized smoothly to the corresponding quadricyclane (QC) polymers upon UV irradiation in tetrahydrofuran (THF) solution and in the film state. The rate of the photoisomerization of the D‐A NBD moieties in these polymers was higher than that of the D‐A NBD moieties in the polymer having no photosensitizing group. Furthermore, the rate of the photoisomerization of the D‐A NBD moieties in these polymers was also higher than that of the NBD polymer with low molecular weight photosensitizer in dilute solution. The photo‐irradiated polymers having QC moieties released thermal energies of 146–180 J/g. The D‐A NBD moieties contained in these NBD polymers possessed fair to good fatigue resistance. The degradation of the NBD moieties in these polymers was 15–30% after 50 repeated cycles of interconversion. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 2978–2988, 2007 相似文献