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Issue 15, 2011
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Coupling microscopic and mesoscopic scales to simulate chemical equilibrium between a nanometric carbon cluster and detonation products fluid

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Abstract

This paper presents a new method to obtain chemical equilibrium properties of detonation products mixtures including a solid carbon phase. In this work, the solid phase is modelled through a mesoparticle immersed in the fluid, such that the heterogeneous character of the mixture is explicitly taken into account. Inner properties of the clusters are taken from an equation of state obtained in a previous work, and interaction potential between the nanocluster and the fluid particles is derived from all-atoms simulations using the LCBOPII potential (Long range Carbon Bond Order Potential II). It appears that differences in chemical equilibrium results obtained with this method and the “composite ensemble method” (A. Hervouet et al., J. Phys. Chem. B, 2008, 112.), where fluid and solid phases are considered as non-interacting, are not significant, underlining the fact that considering the inhomogeneity of such system is crucial.

Graphical abstract: Coupling microscopic and mesoscopic scales to simulate chemical equilibrium between a nanometric carbon cluster and detonation products fluid

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Publication details

The article was received on 22 Nov 2010, accepted on 11 Feb 2011 and first published on 11 Mar 2011


Article type: Paper
DOI: 10.1039/C0CP02622K
Phys. Chem. Chem. Phys., 2011,13, 7060-7070

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    Coupling microscopic and mesoscopic scales to simulate chemical equilibrium between a nanometric carbon cluster and detonation products fluid

    E. Bourasseau and J. Maillet, Phys. Chem. Chem. Phys., 2011, 13, 7060
    DOI: 10.1039/C0CP02622K

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