ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures

Parametric Study of ReaxFF Simulation Parameters for Molecular Dynamics Modeling of Reactive Carbon Gases

(2012) Benjamin D. Jensen et al.   Journal of Chemical Theory and Computation

Kinetics of the C–C Bond Beta Scission Reactions in Alkyl Radical Reaction Class

(2012) Artur Ratkiewicz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Triacylglyceride Thermal Cracking: Pathways to Cyclic Hydrocarbons

(2011) Alena Kubátová et al.   ENERGY & FUELS

New path in the thermal cracking of triacylglycerols (canola and soybean oil)

(2011) Alena Kubátová et al.   FUEL

Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion

(2011) Satyam Agrawalla et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Aggregation of carbon in an atmosphere of molecular hydrogen investigated by ReaxFF-molecular dynamics simulations

(2010) N. Lümmen   COMPUTATIONAL MATERIALS SCIENCE

The thermal cracking of soybean/canola oils and their methyl esters

(2010) Yan Luo et al.   FUEL PROCESSING TECHNOLOGY

ReaxFF-molecular dynamics simulations of non-oxidative and non-catalyzed thermal decomposition of methane at high temperatures

(2010) Norbert Lümmen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

(2009) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Order−Disorder Phase Transformation of Triacylglycerols: Effect of the Structure of the Aliphatic Chains

(2009) Wen-Dung Hsu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Pyrolytic Decarboxylation and Cracking of Stearic Acid

(2008) Kelly D. Maher et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A