Condensed-Phase Property Estimates for 1,5,9-Decatriene and Myrcene Derived from Atomistic Molecular Dynamics Simulations

Author(s):

Jeffrey D Veals, Chiung-Chu Chen, In-Chul Yeh, Christopher P Stone, and Michael J McQuaid

Abstract:

In support of a program to develop and apply machine learning methods to accelerate the creation of detailed finite-rate chemical kinetics mechanisms, atomistic molecular dynamics methods were employed to obtain estimates for some condensed-phase properties of 1,5,9-decatriene and myrcene. Protocols for estimating their densities, enthalpies of vaporization, and self-diffusion coefficients as a function of temperature are summarized and the results presented. The enthalpy-of-vaporization estimates were combined with gas-phase enthalpy-of-formation estimates to obtain condensed-phase enthalpy-of-formation estimates for the pair. The self-diffusion coefficient estimates were employed to parameterize a function we use in computing rate coefficients for elementary condensed-phase reactions. Those results are also presented and discussed.