Atomic-scale insight into thermal decomposition behavior of polypropylene: A ReaxFF method

Waste to Wealth: Chemical Recycling and Chemical Upcycling of Waste Plastics for a Great Future

(2021) Huan Chen et al.   ChemSusChem

Pyrolysis of polypropylene for production of fuel‐range products: Effect of molecular weight of polypropylene

(2021) Chanyeong Park et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Pyrolytic Conversion of Plastic Waste to Value-Added Products and Fuels: A Review

(2021) Sadegh Papari et al.   Materials

Elucidating multiple-scale reaction behaviors of phenolic resin pyrolysis via TG-FTIR and ReaxFF molecular dynamics simulations

(2021) Fangjuan Zheng et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

A study on co-pyrolysis mechanisms of biomass and polyethylene via ReaxFF molecular dynamic simulation and density functional theory

(2021) Yuzhuo Wang et al.   PROCESS SAFETY AND ENVIRONMENTAL PROTECTION

Kinetics, Product Evolution, and Mechanism for the Pyrolysis of Typical Plastic Waste

(2021) Yutao Zhang et al.   ACS Sustainable Chemistry & Engineering

ReaxFF simulations of the synergistic effect mechanisms during co-pyrolysis of coal and polyethylene/polystyrene

(2020) Dikun Hong et al.   ENERGY

Thermal degradation of typical plastics under high heating rate conditions by TG-FTIR: Pyrolysis behaviors and kinetic analysis

(2018) Fanfan Xu et al.   ENERGY CONVERSION AND MANAGEMENT

Pyrolysis simulations of Fugu coal by large-scale ReaxFF molecular dynamics

(2018) Mingjie Gao et al.   FUEL PROCESSING TECHNOLOGY

Thermal decomposition behaviour of polyethylene in oxygen-free and low oxygen content circumstances by reactive molecular dynamic simulation

(2018) Lijuan Liao et al.   MOLECULAR SIMULATION

Plastics recycling with a difference

(2018) Haritz Sardon et al.   SCIENCE

Investigation of Overall Pyrolysis Stages for Liulin Bituminous Coal by Large-Scale ReaxFF Molecular Dynamics

(2017) Mo Zheng et al.   ENERGY & FUELS

Catalytic pyrolysis of waste plastics using staged catalysis for production of gasoline range hydrocarbon oils

(2017) Devy K. Ratnasari et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics

(2016) Mo Zheng et al.   FUEL

Study of high density polyethylene (HDPE) pyrolysis with reactive molecular dynamics

(2014) Xiaolong Liu et al.   POLYMER DEGRADATION AND STABILITY

Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics simulations

(2013) Fidel Castro-Marcano et al.   COMBUSTION AND FLAME

ReaxFF reactive force field for molecular dynamics simulations of epoxy resin thermal decomposition with model compound

(2013) Zhijun Diao et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations

(2013) Tingting Qi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Carbon footprint of bioplastics using biocarbon content analysis and life-cycle assessment

(2011) Ramani Narayan   MRS BULLETIN

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

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

Thermal degradation behaviors of polyethylene and polypropylene. Part I: Pyrolysis kinetics and mechanisms

(2010) A. Aboulkas et al.   ENERGY CONVERSION AND MANAGEMENT

Pyrolysis of a fraction of waste polypropylene and polyethylene for the recovery of BTX aromatics using a fluidized bed reactor

(2009) Su-Hwa Jung et al.   FUEL PROCESSING TECHNOLOGY

Detailed mechanistic modeling of high-density polyethylene pyrolysis: Low molecular weight product evolution

(2009) Seth E. Levine et al.   POLYMER DEGRADATION AND STABILITY

Influence of FCC catalyst steaming on HDPE pyrolysis product distribution

(2008) M. Olazar et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS