New insights into the pyrolysis of n-tetradecane using ReaxFF molecular dynamics simulations: Implications for understanding the thermal cracking of subsurface crude oil

Compositional kinetics for hydrocarbon evolution in the pyrolysis of the Chang 7 organic matter: Implications for in-situ conversion of oil shale

(2022) Lianhua Hou et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

High-temperature pyrolysis of isoprenoid hydrocarbon p-menthane using ReaxFF molecular dynamics simulation

(2021) Yutong Wang et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

ReaxFF molecular dynamics simulations of n-eicosane reaction mechanisms during pyrolysis and combustion

(2021) Wenjuan Li et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study

(2020) Liyong Xin et al.   FUEL

Experimental and theoretical studies on kinetics for thermochemical sulfate reduction of oil, C2–5 and methane

(2019) Kun He et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone

(2019) Sarah Arvelos et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane

(2018) Yalan Liu et al.   FUEL

Pyrolysis involving n -hexadecane, water and minerals: Insight into the mechanisms and isotope fractionation for water-hydrocarbon reaction

(2018) Kun He et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Effect of calcium on the secondary reactions of tar from Zhundong coal pyrolysis: A molecular dynamics simulation using ReaxFF

(2018) Dikun Hong et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Viscosity and density measurements on liquid n-tetradecane at moderately high pressures

(2017) Tânia V.M. Santos et al.   FLUID PHASE EQUILIBRIA

Molecular Reactive Force-Field Simulations on the Carbon Nanocavities from Methane Pyrolysis

(2017) Xianggui Xue et al.   Journal of Physical Chemistry C

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field

(2014) Fidel Castro-Marcano et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Reactive Molecular Dynamics Simulation on Thermal Decomposition of n‐Heptane

(2013) Juan‐qin Li et al.   CHINESE JOURNAL OF CHEMICAL PHYSICS

A Reactive Molecular Dynamics Study of n-Heptane Pyrolysis at High Temperature

(2013) Junxia Ding et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane

(2010) Quan-De Wang et al.   COMBUSTION AND FLAME

Pyrolysis of oil at high temperatures: Gas potentials, chemical and carbon isotopic signatures

(2009) Hui Tian et al.   Science Bulletin

Elaboration of a new compositional kinetic schema for oil cracking

(2008) Françoise Behar et al.   ORGANIC GEOCHEMISTRY

Detailed chemical kinetic models for the low-temperature combustion of hydrocarbons with application to gasoline and diesel fuel surrogates

(2008) F. Battin-Leclerc   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Cracking conditions of crude oil under different geological environments

(2008) WenZhi Zhao et al.   Science in China. Series D, Earth sciences / Chinese Academy of Sciences