Exploration on the steam gasification mechanism of waste PE plastics based on ReaxFF-MD and DFT methods

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

Analysis of hydrogen production potential from waste plastics by pyrolysis and in line oxidative steam reforming

(2021) Maria Cortazar et al.   FUEL PROCESSING TECHNOLOGY

Hydrogen production from steam gasification of polyethylene using a two-stage gasifier and active carbon

(2020) Yong-Seong Jeong et al.   APPLIED ENERGY

(Micro)plastic crisis: Un-ignorable contribution to global greenhouse gas emissions and climate change

(2020) Maocai Shen et al.   JOURNAL OF CLEANER PRODUCTION

Gasification feasibility of polyethylene, polypropylene, polystyrene waste and their mixture: Experimental studies and modeling

(2020) Isam Janajreh et al.   Sustainable Energy Technologies and Assessments

Hydrogen promotion by Co/SiO2@HZSM-5 core-shell catalyst for syngas from plastic waste gasification: The combination of functional materials

(2019) Shan-Luo Wu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Studying the mechanisms of natural rubber pyrolysis gas generation using RMD simulations and TG-FTIR experiments

(2019) Xin Wei et al.   ENERGY CONVERSION AND MANAGEMENT

Plastics and microplastics: A threat to environment

(2019) Nirban Laskar et al.   Environmental Technology & Innovation

Synergistic effects in steam gasification of combined biomass and plastic waste mixtures

(2018) K.G. Burra et al.   APPLIED ENERGY

Recent advances in the gasification of waste plastics. A critical overview

(2018) Gartzen Lopez et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Reactive Molecular Dynamics Simulations of Biomass Pyrolysis and Combustion under Various Oxidative and Humidity Environments

(2017) Chao Chen et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics

(2016) Mo Zheng et al.   FUEL

Molecular-Level Kinetic Modeling of the Gasification of Common Plastics

(2015) Scott R. Horton et al.   ENERGY & FUELS

HDPE pyrolysis-steam reforming in a tandem spouted bed-fixed bed reactor for H2 production

(2015) Aitziber Erkiaga et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

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

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

Control of steam input to the pyrolysis-gasification of waste plastics for improved production of hydrogen or carbon nanotubes

(2013) Jonathan C. Acomb et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics

(2013) Mo Zheng et al.   ENERGY & FUELS

Pyrolysis of Liulin Coal Simulated by GPU-Based ReaxFF MD with Cheminformatics Analysis

(2013) Mo Zheng et al.   ENERGY & FUELS

Syngas from steam gasification of polyethylene in a conical spouted bed reactor

(2013) Aitziber Erkiaga et al.   FUEL

Conversion of mixed plastic wastes in a dual fluidized bed steam gasifier

(2013) V. Wilk et al.   FUEL

ReaxFF Molecular Dynamics Simulations of Oxidation of Toluene at High Temperatures

(2012) Xue-Min Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Carbonization in Polyacrylonitrile (PAN) Based Carbon Fibers Studied by ReaxFF Molecular Dynamics Simulations

(2012) Biswajit Saha et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field

(2011) Fidel Castro-Marcano et al.   COMBUSTION AND FLAME

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

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

Assessing the effect of molecular weight on the kinetics of backbone scission reactions in polyethylene using Reactive Molecular Dynamics

(2011) K.D. Smith et al.   POLYMER

Characteristics of syngas from co-gasification of polyethylene and woodchips

(2010) I.I. Ahmed et al.   APPLIED ENERGY

Pyrolysis–gasification of plastics, mixed plastics and real-world plastic waste with and without Ni–Mg–Al catalyst

(2010) Chunfei Wu et al.   FUEL

Ni/CeO2/ZSM-5 catalysts for the production of hydrogen from the pyrolysis–gasification of polypropylene

(2009) Chunfei Wu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Syngas production from catalytic gasification of waste polyethylene: Influence of temperature on gas yield and composition

(2009) M HE et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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

Mechanistic implications of plastic degradation

(2007) Baljit Singh et al.   POLYMER DEGRADATION AND STABILITY