The highest amount of isotropic tension (negative pressure) that minimum energy configurations can sustain is reached at the limiting densities, and is of similar magnitude (approximately 250 MPa) for all three model substances. Crystalline configurations of ethane and n-pentane, in contrast, were ...
This system has attracted great attention as selective oxidation of hydrocarbons with N 2 O but up to now the understanding of the active structures remains challenging. 展开 关键词: Zeolites Bivalent metal cation stabilization ZnZSM-5 FeZSM-5 Ethane dehydrogenation Benzene oxidation DFT cluster and...
The scaling of the "encaging part" of the translational motion from liquid argon to ethane by use of the law of corresponding states is not successful. The rotational motions are equally well described by the Langevin rotational-diffusion model or by the step model. It is observed that ...
Generally, hydrocarbon derivatives oflow molecular weight, e.g., methane, ethane, and propane, are gases; those of intermediate molecular weight, e.g.,hexane, heptane, and octane, are liquids; and those of high molecular weight, e.g., eicosane (C20H42) andpolyethylene, are solids. Paraffi...
Molecular simulation of zeolite flexibility We present a transferable force field able to model the structure of zeolites when different cation types are considered. Based on simple functional forms ... M Jeffroy,C Nieto-Draghi,A Boutin - 《Molecular Simulation》 被引量: 6发表: 2014年 Outer-mem...
In the case of multi-component gas adsorption,the adsorption quantity of C_2H_6 increases firstly and then decreases,finally,it becomes stable with the increasing pressure. The kerogen model preferentially adsorbs ethane. The interaction between the sulfur atoms and the gas molecules is strongest. ...
distribution functionsstatistical mechanicsWe show that the simplest model fluids in two and three dimensions, namely, the hard-disk and hard-sphere fluids,... TM Truskett,S Torquato,S Sastry,... - 《Physical Review E Statistical Physics Plasmas Fluids & Related Interdisciplinary Topics》 被引量...
Brocos, P., Amigo, A., Points, M., Calvo, E., Bravo, R.: Application of the Prigogine–Flory–Patterson model to excess volumes of mixtures of tetrahydrofuran or tetrahydropyran with cyclohexane or toluene. Thermochimim. Acta286, 297–306 (1996) ...
Much effort has been invested in the investigation of the structural basis of G protein-coupled receptors (GPCRs) activation. Inverse agonists, which can inhibit GPCRs with constitutive activity, are considered useful therapeutic agents, but the molecula
we investigate the dependence of the channels on each other. It turns out that the ratios are nearly flat as a function of pump-probe time, with some discrepancies discussed in theSI. This is consistent with a competing reaction model40—where the production of one channel does not depend on...