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1.
In this work we present a first-order partial differential equationwhich defines the topology of single atomic entitiesin multiatomic systems. Such an equation, obtained by R. F.W. Bader, is here analysed and discussed from a general mathematicalpoint of view; a method is then proposed for defining the initialor boundary condition. With this contribution we would liketo promote and stimulate a more detailed analysis which goesbeyond practical purposes and basic mathematical analysis inorder to have a deeper understanding of the theory behind theequation and its consequences for practical applications. 相似文献
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The application of a new technique to the separation of some actinide elements by means of a single reducing and extracting column is described. Tri-n-octylphosphine oxide (TOPO) was used as the extractant. The following reducing agents were supported on microporous polyethylene together with TOPO: tetrachlorohydroquinone, 2,3-dichloro-1,4-naphthahydroquinone, 2,5-di-tert-butylhydroquinone and 2,5-di-tert-pentylhydroquinone. The last compound was chosen for the separation experiments; it allowed quantitative reduction of plutonium to Pu(III) and of neptunium to Np(IV). The separations Pu(III)-Np(IV), Pu(III)-U(VI) and Am(III)-Np(IV) in 6 M hydrochloric acid were obtained. 相似文献
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1引言随着国民经济的快速发展,作为新型的、具有特殊功能的高分子聚合物已成为在国民经济各部门中应用最为广泛的新型材料之一,如SAN、PP、PVC等高聚物.高聚物状态方程是研究这类新型材料性能及其加工过程,以及生产这些高聚物机械设备设计的重要依据,长期以来一直为广大高分子科技工作者十分重视的研究领域。但由于高聚物具有其特殊且又十分复杂的物质结构,与常规的气、液等物态有着很大的差异,尤其热物性与这些常规物质间存在着很大的不同,因此研究起来往往十分困难,至今为止国外的研究仍寥寥无几,国内在这方面的研究几乎尚… 相似文献
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The paper describes the application of extraction chromatography to the determination of several alpha and beta emitters in biological and environmental samples. Both column extraction chromatography and batch extraction process have been used to isolate the radionuclides from the samples. The effect of several parameters (extractant concentration, support granulometry, stirring time, temperature, presence of a complexing agent) on the extraction and elution has been examined. The application of redox extraction chromatography is also described. 相似文献
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Adaptive resolution simulations for classical systems are currently made within a reasonably consistent theoretical framework. Recently we have extended this approach to the quantum-classical coupling by mapping the quantum nature of an atom onto a classical polymer ring representation within the path integral approach [Poma & Delle Site, Phys. Rev. Lett., 2010, 104, 250201]. In this way the process of interfacing adaptively a quantum representation to a classical one corresponds to the problem of interfacing two regions with a different number of effective "classical" degrees of freedom; thus the classical formulation of the adaptive algorithm applies straightforwardly to the quantum-classical problem. In this work we show the robustness of such an approach for a liquid of para-hydrogen at low temperature. This system represents a highly challenging conceptual and technical test for the adaptive approach due to the extreme thermodynamical conditions where quantum effects play a central role. 相似文献
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In a previous work[1] we presented a coarse‐graining procedure for bonded interactions, while spherical, purely repulsive 6–12 interactions were used to account for the excluded‐volume of the beads of the phantom chains. Here we extend this approach towards ellipsoidal beads whose shapes are extracted from the geometry of the underlying atomistic chains. The influence of the bead shapes on the static and dynamical properties of melts are studied in detail for two modifications of polycarbonates, from 2mers up to 20mers. The results obtained in both cases are discussed in the context of corresponding experiments and atomistic simulations. 相似文献