1000 resultados para Microscopic Theory


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In this paper we report the results of ab initio calculations on the energetics and kinetics of oxygen-driven carbon gasification reactions using a small model cluster, with full characterisation of the stationary points on the reaction paths. We show that previously unconsidered pathways present significantly reduced barriers to reaction and must be considered as alternative viable paths. At least two electronic spin states of the model cluster must be considered for a complete description. (C) 2004 Elsevier Ltd. All rights reserved.

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Most ice in nature forms because of impurities which boost the exceedingly low nucleation rate of pure supercooled water. However, the microscopic details of ice nucleation on these substances remain largely unknown. Here, we have unraveled the molecular mechanism and the kinetics of ice formation on kaolinite, a clay mineral playing a key role in climate science. We find that the formation of ice at strong supercooling in the presence of this clay is about 20 orders of magnitude faster than homogeneous freezing. The critical nucleus is substantially smaller than that found for homogeneous nucleation and, in contrast to the predictions of classical nucleation theory (CNT), it has a strong two-dimensional character. Nonetheless, we show that CNT describes correctly the formation of ice at this complex interface. Kaolinite also promotes the exclusive nucleation of hexagonal ice, as opposed to homogeneous freezing where a mixture of cubic and hexagonal polytypes is observed.

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Kinetic theory studies the macroscopic properties of large numbers of particles, starting from their (classical) equations of motion while the thermodynamics describes the equilibrium behavior of macroscopic objects in terms of concepts such as work, heat, and entropy. The phenomenological laws of thermodynamics tell us how these quantities are constrained as a system approaches its equilibrium. At the microscopic level, we know that these systems are composed of particles (atoms, particles), whose interactions and dynamics are reasonably well understood in terms of more fundamental theories. If these microscopic descriptions are complete, we should be able to account for the macroscopic behavior, i.e. derive the laws governing the macroscopic state functions in equilibrium. Kinetic theory attempts to achieve this objective. In particular, we shall try to answer the following questions [1]: How can we define equilibrium for a system of moving particles? Do all systems naturally evolve towards an equilibrium state? What is the time evolution of a system that is not quite in equilibrium?

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Women with a disability continue to experience social oppression and domestic violence as a consequence of gender and disability dimensions. Current explanations of domestic violence and disability inadequately explain several features that lead women who have a disability to experience violent situations. This article incorporates both disability and material feminist theory as an alternative explanation to the dominant approaches (psychological and sociological traditions) of conceptualising domestic violence. This paper is informed by a study which was concerned with examining the nature and perceptions of violence against women with a physical impairment. The emerging analytical framework integrating material feminist interpretations and disability theory provided a basis for exploring gender and disability dimensions. Insight was also provided by the women who identified as having a disability in the study and who explained domestic violence in terms of a gendered and disabling experience. The article argues that material feminist interpretations and disability theory, with their emphasis on gender relations, disablism and poverty, should be used as an alternative tool for exploring the nature and consequences of violence against women with a disability.

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The Raman spectrum of holmquistite, a Li-containing orthorhombic amphibole from Bessemer City, USA has been measured. The OH-stretching region is characterized by bands at 3661, 3646, 3634 and 3614 cm–1 assigned to 3 Mg–OH, 2 Mg + Fe2+–OH, Mg + 2Fe2+–OH and 3 Fe2+–OH, respectively. These Mg and Fe2+ cations are located at the M1 and M3 sites and have a Fe2+/(Fe2+ + Mg) ratio of 0.35. The 960–1110 cm–1 region represents the antisymmetric Si–O–Si and O–Si–O stretching vibrations. For holmquistite, strong bands are observed around 1022 and 1085 cm–1 with a shoulder at 1127 cm–1 and minor bands at 1045 and 1102 cm–1. In the region 650–800 cm–1 bands are observed at 679, 753 and 791 cm–1 with a minor band around 694 cm–1 attributed to the symmetrical Si–O–Si and Si–O vibrations. The region below 625 cm–1 is characterized by 14 vibrations related to the deformation modes of the silicate double chain and vibrations involving Mg, Fe, Al and Li in the various M sites. The 502 cm–1 band is a Li–O deformation mode while the 456, 551 and 565 cm–1 bands are Al–O deformation modes.