排序方式: 共有11条查询结果,搜索用时 93 毫秒
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Javier Pérez‐Pellitero Dr. Hedi Amrouche Flor R. Siperstein Dr. Gerhard Pirngruber Dr. Carlos Nieto‐Draghi Dr. Gérald Chaplais Dr. Angélique Simon‐Masseron Dr. Delphine Bazer‐Bachi Dr. David Peralta Nicolas Bats Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2010,16(5):1560-1571
Experimental measurements and molecular simulations were conducted for two zeolitic imidazolate frameworks, ZIF‐8 and ZIF‐76. The transferability of the force field was tested by comparing molecular simulation results of gas adsorption with experimental data available in the literature for other ZIF materials (ZIF‐69). Owing to the good agreement observed between simulation and experimental data, the simulation results can be used to identify preferential adsorption sites, which are located close to the organic linkers. Topological mapping of the potential‐energy surfaces makes it possible to relate the preferential adsorption sites, Henry constant, and isosteric heats of adsorption at zero coverage to the nature of the host–guest interactions and the chemical nature of the organic linker. The role played by the topology of the solid and the organic linkers, instead of the metal sites, upon gas adsorption on zeolite‐like metal–organic frameworks is discussed. 相似文献
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Ho LN Pellitero JP Porcheron F Pellenq RJ 《Langmuir : the ACS journal of surfaces and colloids》2011,27(13):8187-8197
Grand canonical Monte Carlo simulations are performed in a hybrid adsorbent model in order to interpret the CO(2) solubility behavior. The hybrid adsorbent is prepared by confining a physical solvent (OMCTS) into the pores of a mimetic MCM-41 solid support. As a result, simulated adsorption isotherms of CO(2) nicely match the experimental data for three distinctive systems: bulk solvent, raw MCM-41, and hybrid MCM-41. The microscopic mechanisms underlying the apparition of enhanced solubility are then clearly identified. In fact, the presence of solvent molecules favors the layering of CO(2) molecules within the pores; therefore, the CO(2) solubility in the hybrid adsorbent markedly increases in comparison to that found in the raw adsorbent as well as in the bulk solvent. In addition, a good understanding of confined solvents' properties and solid surface structures is essential to fully evaluate the efficiency of hybrid adsorbents in capturing CO(2). The sorbent-solid interactions along with the solvent molecular size's impact on CO(2) solubility are therefore investigated in this study. We found that an ideal hybrid system should possess a weak solvent-solid interaction but a strong solvent-CO(2) interaction. Besides, an optimal solvent size is obtained for the enhanced CO(2) solubility in the hybrid system. According to the simulation results, the solvent layer builds pseudomicropores inside the mesoporous MCM-41, enabling more CO(2) molecules to be absorbed under the greater influence of spatial confinement and surface interaction. In addition, the molecular sieving effect is clearly observed in the case of larger solvent molecular sizes. 相似文献
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The structural and electronic transport properties of La1−x
Ce
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MnO3 (x=0.0–1.0) have been studied. All the samples exhibit orthorhombic crystal symmetry and the unit cell volume decreases with
Ce doping. They also make a metal-insulator transition (MIT) and transition temperature increases with increase in Ce concentration
up to 50% doping. The system La0.5Ce0.5MnO3 also exhibits MIT instead of charge-ordered state as observed in the hole doped systems of the same composition. 相似文献
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Electrochromic sensors are electrochemical devices exploiting colour changes as a means to simplify device construction and instrumentation requirements. Despite their advantages, electrochromic sensors have begun to emerge only recently. Mainly based on the works appeared in the literature over the past 2 years, we describe the construction and operation of these devices. A simple framework is proposed to understand and classify these devices more easily. This is based on the sensor architecture, their power source, and how information is displayed. Despite being new, electrochromic sensors are already demonstrated in a number of applications, mostly related to health and point-of-care devices. 相似文献
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Jérôme JP. Leon 《Letters in Mathematical Physics》1981,5(1):75-80
We establish a transformation which connects the potentials of the one-dimensional Dirac and Klein-Gordon operators. This transformation links the solutions of the nonlinear evolution equations solvable by means of the two inverse spectral transforms which use the Dirac and Klein-Gordon direct and inverse spectral problems. 相似文献
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