Revealing the mechanism on steam co-gasification of cellulose and polyethylene: A combined ReaxFF and DFT study

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

(2022) Weiwei Xuan et al.   FUEL

Co-gasification of high-density polyethylene and pretreated pine wood

(2021) Jinhu Li et al.   APPLIED ENERGY

Effect of steam on the homogeneous conversion of tar contained from the co-pyrolysis of biomass and plastics

(2021) Feng Tang et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

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

The crucial role of deoxygenation in syngas refinement and carbon dioxide utilization during chemical looping-based biomass gasification

(2021) Zhao Sun et al.   CHEMICAL ENGINEERING JOURNAL

Research on the microscopic reaction mechanism of cellulose pyrolysis using the molecular dynamics simulation

(2021) Zhiwei Liu et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Experimental and DFT Study of Metal-Free Catalyst for Selective Oxidation of Biomass-Derived Molecule (HMF)

(2020) Khurshida Afroz et al.   INORGANIC CHEMISTRY

A DFT study on production of hydrogen from biomass-derived formic acid catalyzed by Pt–TiO2

(2020) Masoume Rezaei et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Experimental study on pyrolysis/gasification of biomass and plastics for H2 production under new dual-support catalyst

(2020) Yue Chai et al.   CHEMICAL ENGINEERING JOURNAL

Atomic-scale insight into the pyrolysis of polycarbonate by ReaxFF-based reactive molecular dynamics simulation

(2020) Qiang Liu et al.   FUEL

Towards understanding the role of K during biomass steam gasification

(2020) Tilia Dahou et al.   FUEL

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

(2020) Dikun Hong et al.   ENERGY

ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone

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

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

Co-gasification of beech-wood and polyethylene in a fluidized-bed reactor

(2019) Hua Lun Zhu et al.   FUEL PROCESSING TECHNOLOGY

Synergistic effect of catalytic co-pyrolysis of cellulose and polyethylene over HZSM-5

(2019) Yuying Zhao et al.   JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

ReaxFF Study on the Effect of CaO on Cellulose Pyrolysis

(2019) Ting Si et al.   ENERGY & FUELS

Performances of syngas production and deposited coke regulation during co-gasification of biomass and plastic wastes over Ni/γ-Al2O3 catalyst: Role of biomass to plastic ratio in feedstock

(2019) Dan Xu et al.   CHEMICAL ENGINEERING JOURNAL

Unveiling the pyrolysis mechanisms of cellulose: Experimental and theoretical studies

(2019) Xiaoxiao Yang et al.   RENEWABLE ENERGY

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

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

Study of synergistic effects during co-pyrolysis of cellulose and high-density polyethylene at various ratios

(2018) Haoran Yuan et al.   ENERGY CONVERSION AND MANAGEMENT

Valorisation of different waste plastics by pyrolysis and in-line catalytic steam reforming for hydrogen production

(2018) Itsaso Barbarias et al.   ENERGY CONVERSION AND MANAGEMENT

Water assisted liquefaction of lignocellulose biomass by ReaxFF based molecular dynamic simulations

(2018) Sean C. Rismiller et al.   FUEL

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

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

Hydrogen-rich gas production by continuous pyrolysis and in-line catalytic reforming of pine wood waste and HDPE mixtures

(2017) Aitor Arregi et al.   ENERGY CONVERSION AND MANAGEMENT

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

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

Hydrogen production from agricultural biomass wastes gasification in a fluidized bed with calcium oxide enhancing

(2017) Bin Li et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Lignocellulosic biomass pyrolysis mechanism: A state-of-the-art review

(2017) Shurong Wang et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

An overview of advances in biomass gasification

(2016) Vineet Singh Sikarwar et al.   Energy & Environmental Science

Initial Mechanisms for an Overall Behavior of Lignin Pyrolysis through Large-Scale ReaxFF Molecular Dynamics Simulations

(2016) Tingting Zhang et al.   ENERGY & FUELS

Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics

(2016) Mo Zheng et al.   FUEL

Effect of gasification agent on co-gasification of rice production wastes mixtures

(2016) Filomena Pinto et al.   FUEL

Molecular dynamic investigation on hydrogen production by furfural gasification in supercritical water

(2016) Hui Jin et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Effects of reaction time and catalyst on gasification of glucose in supercritical water: Detailed reaction pathway and mechanisms

(2016) Chao Zhu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Plastics to fuel: a review

(2016) Bidhya Kunwar et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

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

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

Processes forming Gas, Tar, and Coke in Cellulose Gasification from Gas-Phase Reactions of Levoglucosan as Intermediate

(2015) Asuka Fukutome et al.   ChemSusChem

Effect of polyethylene co-feeding in the steam gasification of biomass in a conical spouted bed reactor

(2015) Gartzen Lopez et al.   FUEL

New concepts in biomass gasification

(2015) Steffen Heidenreich et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Experimental Study on Co-gasification Characteristics of Biomass and Plastic Wastes

(2014) Haimiao Yu et al.   BioResources

Molecular dynamic simulation of spontaneous combustion and pyrolysis of brown coal using ReaxFF

(2014) Sanjukta Bhoi et al.   FUEL

Hydrogen production from biomass and plastic mixtures by pyrolysis-gasification

(2014) Jon Alvarez et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

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

Co-gasification of Plastics and Biomass in a Dual Fluidized-Bed Steam Gasifier: Possible Interactions of Fuels

(2013) Veronika Wilk et al.   ENERGY & FUELS

Characterization of products obtained from pyrolysis and steam gasification of wood waste, RDF, and RPF

(2013) In-Hee Hwang et al.   WASTE MANAGEMENT

Thermal decomposition mechanism of levoglucosan during cellulose pyrolysis

(2012) Xiaolei Zhang et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Characteristics of syngas from co-gasification of polyethylene and woodchips

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

Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures

(2009) Elodie Salmon et al.   ORGANIC GEOCHEMISTRY

Carbohydrate pyrolysis mechanisms from isotopic labeling

(2008) John B. Paine et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS