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Issue 8, 2016
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Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

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Abstract

Atomistic simulations can in principle provide an unbiased description of all mechanisms, intermediates, and products of complex chemical processes. However, due to the severe time scale limitation of conventional simulation techniques, unrealistically high simulation temperatures are usually applied, which are a poor approximation of most practically relevant low-temperature applications. In this work, we demonstrate the direct observation at the atomic scale of the pyrolysis and oxidation of n-dodecane at temperatures as low as 700 K through the use of a novel simulation technique, collective variable-driven hyperdynamics (CVHD). A simulated timescale of up to 39 seconds is reached. Product compositions and dominant mechanisms are found to be strongly temperature-dependent, and are consistent with experiments and kinetic models. These simulations provide a first atomic-level look at the full dynamics of the complicated fuel combustion process at industrially relevant temperatures and time scales, unattainable by conventional molecular dynamics simulations.

Graphical abstract: Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

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Publication details

The article was received on 01 Feb 2016, accepted on 04 May 2016 and first published on 05 May 2016


Article type: Edge Article
DOI: 10.1039/C6SC00498A
Chem. Sci., 2016,7, 5280-5286
  • Open access: Creative Commons BY license
    All publication charges for this article have been paid for by the Royal Society of Chemistry

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    Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

    K. M. Bal and E. C. Neyts, Chem. Sci., 2016, 7, 5280
    DOI: 10.1039/C6SC00498A

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