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31.
John D. Roehling Christopher W. Rochester Hyun Wook Ro Peng Wang Jaroslaw Majewski K. Joost Batenburg Ilke Arslan Dean M. Delongchamp Adam J. Moulé 《Journal of Polymer Science.Polymer Physics》2014,52(19):1291-1300
The morphology in mixed bulk‐heterojunction films are compared using three different quantitative measurement techniques. We compare the vertical composition changes using high‐angle annular dark‐field scanning transmission electron microscopy with electron tomography and neutron and x‐ray reflectometry. The three measurement techniques yield qualitatively comparable vertical concentration measurements. The presence of a metal cathode during thermal annealing is observed to alter the fullerene concentration throughout the thickness of the film for all measurements. However, the absolute vertical concentration of fullerene is quantitatively different for the three measurements. The origin of the quantitative measurement differences is discussed. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2014 , 52, 1291–1300 相似文献
32.
Barbatti M Ruckenbauer M Szymczak JJ Aquino AJ Lischka H 《Physical chemistry chemical physics : PCCP》2008,10(4):482-494
Multireference ab initio dynamics simulations have become available as a tool for the investigation of photochemical processes, mainly for those related to nonadiabatic phenomena taking place in the sub-picosecond time scale. For organic molecules, these phenomena are in many cases deeply dependent on the relaxation of the photoexcited pi-system. We review the latest contributions of our group to this subject and report new results for systems studied previously, grouping them in single pi bonds, chains and aromatic rings. The dynamics of ethylene and substituted ethylenes is discussed mainly in connection to the competition between the two available relaxation paths in the excited states and their relation to the conical intersections in large systems. The trans-cis and the cis-trans dynamics of the pentadieniminium cation is investigated as well. Finally, we discuss the photodynamics of aminopyrimidine starting in the S1 and S2 states and the conclusions, which can be drawn from this for the interpretation of the adenine dynamics. 相似文献
33.
Nemirowski A Reisenauer HP Romanski J Mloston G Schreiner PR 《The journal of physical chemistry. A》2008,112(50):13244-13248
The current case study focuses on the generation, identification, and characterization of two representative mono- and disubstituted alkyl phosphonatocarbenes by means of matrix isolation techniques in conjunction with density functional theory [B3LYP/6-311++G(d,p)] and coupled cluster [CCSD(T)/cc-pVXZ, X = D, T] computations. The EPR measurements identify both carbenes as triplet ground-state species with D values of 0.660 and 0.623 cm(-1), respectively, exhibiting persistency toward intramolecular reactions (the EPR signal observable in perfluoromethylcyclohexane up to around 70 K for the disubstituted molecule). While the reaction of the carbene center of the conformationally rich tetramethyl bisphosphonatocarbene with the CH bonds of the methyl groups leads to phosphaoxetane at room temperature, its fragmentation via a Wittig-type reaction during high vacuum flash pyrolysis (HVFP) results in dimethyl vinylphosphonate and methyl metaphosphate. The latter has been observed for the first time as an isolated entity. 相似文献
34.
Robert Musiol Barbara Podeszwa Jacek Finster Halina Niedbala Jaroslaw Polanski 《Monatshefte für Chemie / Chemical Monthly》2006,137(9):1211-1217
Summary. Aromatic aldehydes undergo condensation with quinaldines under microwave irradiation to afford structurally diverse styrylquinolines
in high yields under solvent-free conditions. A comparison with the conventional method clearly indicates the advantages of
the new protocol. 相似文献
35.
Doshi DA Shah PB Singh S Branson ED Malanoski AP Watkins EB Majewski J van Swol F Brinker CJ 《Langmuir : the ACS journal of surfaces and colloids》2005,21(17):7805-7811
Neutron reflectivity (NR) is used to probe the solid, liquid, vapor interface of a porous superhydrophobic (SH) surface submerged in water. A low-temperature, low-pressure technique was used to prepare a rough, highly porous organosilica aerogel-like film. UV/ozone treatments were used to control the surface coverage of hydrophobic organic ligands on the silica framework, allowing the contact angle with water to be continuously varied over the range of 160 degrees (superhydrophobic) to <10 degrees (hydrophilic). NR shows that the superhydrophobic nature of the surface prevents infiltration of water into the porous film. Atomic force microscopy and density functional theory simulations are used in combination to interpret the NR results and help establish the location, width, and nature of the SH film-water interface. 相似文献
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38.
Jaros?aw A. Pytka Piotr Tarkowski Stefan Fija?kowski Piotr Budzyński Jaros?aw D?browski W?odzimierz Kupicz Pawe? Pytka 《Journal of Terramechanics》2011,48(5):384-395
The paper presents an instrumented vehicle that was equipped with measuring systems to perform complete dynamics tests, especially in off-road conditions. The equipment consists of four wheel dynamometers, a steering robot, and a differential GPS system together with an inertial platform, a non-contact vehicle speed sensor, and an on-board computer with software to control the devices and collect experimental data. The four wheel dynamometers measure six elements; based on strain gage force transducers, it measures three orthogonal forces and three moments. The steering robot can control the steering wheel of the vehicle at a variety of excitation modes; it can carry out typical vehicle dynamics tests (ISO 7401, ISO 4138, ISO/TR3888, etc.) as well as custom engineered tests at a wide range of setting parameters (steer angle rate up to 1600 deg/s). The differential GPS system gives true time vehicle kinematics data (velocities, accelerations, angles, etc.) at 10-ns sample rate and 20-mm accuracy. The base vehicle, a Suzuki Vitara 4 × 4, required no special modifications or changes to install the measuring equipment. The paper also describes typical tests performed with the use of the instrumented vehicle together with sample results. 相似文献
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40.
Sturm's chain technique for evaluation of a number of real roots of polynomials is applied to construct a simple algorithm for global optimization of polynomials or generally for rational functions of finite global minimal value. The method can be applied both to find the global minimum in an interval or without any constraints. It is shown how to use the method to minimize globally a truncated Fourier series. The results of numerical tests are presented and discussed. The cost of the method scales as the square of the degree of the polynomial. 相似文献