Study on the mechanisms of hydrogen production from alkali lignin gasification in supercritical water by ReaxFF molecular dynamics simulation

Advanced exergy analysis on supercritical water gasification of coal compared with conventional O2-H2O and chemical looping coal gasification

(2023) Ruiqi Mu et al.   FUEL PROCESSING TECHNOLOGY

Advances in supercritical water gasification of lignocellulosic biomass for hydrogen production

(2023) Qing Wang et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Simulations on pressurized oxy-coal combustion and gasification by molecular dynamics method with ReaxFF

(2022) Yu Qiu et al.   ADVANCED POWDER TECHNOLOGY

Catalytic lignin valorisation by depolymerisation, hydrogenation, demethylation and hydrodeoxygenation: mechanism, chemical reaction kinetics and transport phenomena

(2022) Tina Ročnik et al.   CHEMICAL ENGINEERING JOURNAL

Modelling co-gasification of plastic waste and lignin in supercritical water using reactive molecular dynamics simulations

(2022) Tao Wang et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Assessing pyrolysis behavior of silicon-containing arylacetylene resin via experiments and ReaxFF MD simulations

(2022) Fangjuan Zheng et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Isolation and characterization of a novel thermotolerant alkali lignin-degrading bacterium Aneurinibacillus sp. LD3 and its application in food waste composting

(2022) Xiaoyan Wu et al.   CHEMOSPHERE

Regulation mechanism of coal gasification in supercritical water for hydrogen production: A ReaxFF-MD simulation

(2022) Huifang Feng et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Pd Nanocubes Supported on SiW12@Co-ZIF Nanosheets for High-efficiency Rupture of Ether Bonds in Model and Actual Lignin

(2022) Haichuan Zhang et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Mechanism and safety analysis of acetylene decomposition explosion: A combined ReaxFF MD with DFT study

(2022) Minhua Zhang et al.   FUEL

Pyrolysis characteristics of torrefied kraft lignin prepared under oxidative and non-oxidative atmospheres

(2022) Xiaobing Cao et al.   JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

The molecular dynamics simulation of lignite combustion process in O2/CO2 atmosphere with ReaxFF force field

(2022) Yu Qiu et al.   POWDER TECHNOLOGY

Influence of reaction parameters on the fate of nitrogen during the supercritical water gasification of dewatered sewage sludge

(2022) Miao Gong et al.   WASTE MANAGEMENT

Gasification of α-O-4 linkage lignin dimer in supercritical water into hydrogen and carbon monoxide: Reactive molecular dynamic simulation study

(2022) Zhiheng Song et al.   FUEL

Study on pyrolysis of Organosolv lignin impregnated with alkali and alkaline earth metals: Kinetics, thermodynamics, and product characterization

(2022) Quoc Khanh Tran et al.   FUEL

Molecular dynamics investigation on the co-gasification of various components of sewage sludge in supercritical water

(2022) Wen Qi Hao et al.   FUEL

Study the effect of zeolite pore size and acidity on the catalytic pyrolysis of Kraft lignin

(2022) Qiuxia Zou et al.   FUEL PROCESSING TECHNOLOGY

Experimental investigation on organic functional groups evolution in hydrogen production process by coal gasification in supercritical water

(2022) Jingli Sun et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Revealing of Supercritical Water Gasification Process of Lignin by Reactive Force Field Molecular Dynamics Simulations

(2021) Veerapandian Ponnuchamy et al.   Processes

Supercritical water gasification of fuel gas production from waste lignin: The effect mechanism of different oxidized iron-based catalysts

(2021) Houjun Zhang et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Synergistic effect of supercritical water and nano-catalyst on lignin gasification

(2021) Tao Wang et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Reaction Dynamics Study of Hypergolic Bipropellants: Azide Amine and Dinitrogen Tetroxide

(2021) Jian‐Shuo Zhao et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

Reductive liquefaction of lignin to monocyclic hydrocarbons: ReS2/Al2O3 as efficient char inhibitor and hydrodeoxygenation catalyst

(2021) Pouya Sirous-Rezaei et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Comprehensive experimental study on energy conversion of household kitchen waste via integrated hydrothermal carbonization and supercritical water gasification

(2021) Mi Yan et al.   ENERGY

Lignin depolymerization and biotransformation to industrially important chemicals/biofuels

(2021) N.L. Radhika et al.   FUEL

Phenols production form Douglas fir catalytic pyrolysis with MgO and biomass-derived activated carbon catalysts

(2020) Erguang Huo et al.   ENERGY

Characteristics of the catalytic fast pyrolysis of vegetable oil soapstock for hydrocarbon-rich fuel

(2020) Yunpu Wang et al.   ENERGY CONVERSION AND MANAGEMENT

Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion!

(2020) Michele Cutini et al.   Journal of Chemical Theory and Computation

Understanding lignin gasification in supercritical water using reactive molecular dynamics simulations

(2020) Xiangyang Liu et al.   RENEWABLE ENERGY

Wood-lignin: Supply, extraction processes and use as bio-based material

(2019) Amélie Tribot et al.   EUROPEAN POLYMER JOURNAL

Valorization of lignin in polymer and composite systems for advanced engineering applications – A review

(2019) Maurice N. Collins et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Molecular dynamics investigation on the lignin gasification in supercritical water

(2019) Hanqing Li et al.   FUEL PROCESSING TECHNOLOGY

Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics simulations

(2019) Muye Feng et al.   FUEL

Experimental investigation on gasification characteristic of food waste using supercritical water for combustible gas production: Exploring the way to complete gasification

(2019) Jingwei Chen et al.   FUEL

A sustainable platform of lignin: From bioresources to materials and their applications in rechargeable batteries and supercapacitors

(2019) Jiadeng Zhu et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

New insights into the sol–gel condensation of silica by reactive molecular dynamics simulations

(2018) Tao Du et al.   JOURNAL OF CHEMICAL PHYSICS

The effects of composition ratios and pressure drops of R245fa/R236fa mixtures on the performance of an organic Rankine cycle system for waste heat recovery

(2018) Min-Hsiung Yang et al.   ENERGY CONVERSION AND MANAGEMENT

Thermal Decomposition Mechanism of 2,2′,4,4′,6,6′-Hexanitrostilbene by ReaxFF Reactive Molecular Dynamics Simulations

(2018) Lang Chen et al.   Journal of Physical Chemistry C

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

(2016) Tingting Zhang et al.   ENERGY & FUELS

Hydrogen production from lignin, cellulose and waste biomass via supercritical water gasification: Catalyst activity and process optimization study

(2016) Kang Kang et al.   ENERGY CONVERSION AND MANAGEMENT

Towards lignin-based functional materials in a sustainable world

(2016) Dan Kai et al.   GREEN CHEMISTRY

Heterogeneous catalytic oxidation for lignin valorization into valuable chemicals: what results? What limitations? What trends?

(2016) R. Behling et al.   GREEN CHEMISTRY

Alternative thermochemical routes for aviation biofuels via alcohols synthesis: Process modeling, techno-economic assessment and comparison

(2015) Konstantinos Atsonios et al.   APPLIED ENERGY

Lignocellulosic biomass: a sustainable platform for the production of bio-based chemicals and polymers

(2015) Furkan H. Isikgor et al.   Polymer Chemistry

Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations

(2013) Joseph E. Basconi et al.   Journal of Chemical Theory and Computation

Towards sustainable production of clean energy carriers from biomass resources

(2012) Kajan Srirangan et al.   APPLIED ENERGY

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

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

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

Noncatalytic Gasification of Lignin in Supercritical Water

(2008) Fernando L. P. Resende et al.   ENERGY & FUELS