Towards high-level theoretical studies of large biodiesel molecules: an ONIOM/RRKM/Master-equation approach to the isomerization and dissociation kinetics of methyl decanoate radicals-Reference-Cited by-同舟云学术

Towards high-level theoretical studies of large biodiesel molecules: an ONIOM/RRKM/Master-equation approach to the isomerization and dissociation kinetics of methyl decanoate radicals

Published:2019 Issue:9 Volume:21 Page:5232-5242
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Meng Qinghui¹²³⁴⁵,Chi Yicheng¹²³⁴⁵,Zhang Lidong⁶⁷⁸⁹^ORCID,Zhang Peng¹²³⁴⁵,Sheng Liusi⁶⁷⁸⁹

Affiliation:

1. Department of Mechanical Engineering

2. The Hong Kong Polytechnic University

3. Hung Hom

4. Kowloon

5. Hong Kong

6. National Synchrotron Radiation Laboratory

7. University of Science and Technology of China

8. Hefei

9. P. R. China

Abstract

The isomerization and dissociation reactions of methyl decanoate (MD) radicals were theoretically investigated by using high-level theoretical calculations based on a two-layer ONIOM method, employing the QCISD(T)/CBS method for the high layer and the M06-2X/6-311++G(d,p) method for the low layer.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP05593A

Reference34 articles.

1. Biofuels (alcohols and biodiesel) applications as fuels for internal combustion engines

2. Biofuel Combustion Chemistry: From Ethanol to Biodiesel

3. Biodiesel combustion: Advances in chemical kinetic modeling