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

Chemical Science
Kristof M Bal, Erik C Neyts

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.

References

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Citations

Oct 31, 2017·Chemical Science·D U B AussemsE C Neyts
Sep 12, 2017·Physical Chemistry Chemical Physics : PCCP·Flávio O Sanches-NetoValter H Carvalho-Silva
Apr 3, 2018·Journal of Chemical Theory and Computation·Christopher D Fu, Jim Pfaendtner
Feb 18, 2017·Journal of Chemical Theory and Computation·Christopher D FuJim Pfaendtner
Feb 9, 2017·The Journal of Physical Chemistry. a·Mohammad AlaghemandiJason R Green
Mar 8, 2019·The Journal of Physical Chemistry. a·Christopher D FuJim Pfaendtner

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Software Mentioned

LAMMPS
CVHD
ReaxFF
ParRep

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