Molecular Dynamics Simulation of n-Heptane Pyrolysis using Adaptive Hyperdynamics Method Toyota Central R&D Labs., Incorporated

Format:

Conference/Event

Author/Creator:

Hirai, Hirai, author.

Conference Name:

JSAE/SAE 2015 International Powertrains, Fuels & Lubricants Meeting (2015-09-01 : Kyoto, Japan)

Language:

English

Physical Description:

1 online resource

Place of Publication:

Warrendale, PA SAE International 2015

Summary:

Recently, reactive molecular dynamics methods (e.g., ReaxFF) have been developed and have enabled the investigation of complex reactive systems. However, these applications for hydrocarbon pyrolysis and combustion are limited to high-temperature regions (>2000 K) due to time-scale limitations in molecular dynamics methods. Recently, we proposed an "adaptive hyperdynamics (AHD) method" to overcome this issue and simulate reactions at middle to low temperatures. In this study, we apply the AHD method to study n-heptane pyrolysis in a temperature range of 1000-2500 K using ReaxFF. Reasonable agreement is obtained between this method, a detailed chemical kinetic model and experiments for pressure and temperature dependent rate constants and decomposition product distributions. These results indicate that AHD and ReaxFF can be useful tools to assist development of kinetic reaction mechanisms

Notes:

Vendor supplied data

Publisher Number:

2015-01-1812

Access Restriction:

Restricted for use by site license