Carbon fiber synthesis from pitch: Insights from ReaxFF based molecular dynamics simulations

Laser-engineered heavy hydrocarbons: Old materials with new opportunities

(2020) X. Zang et al.   Science Advances

Manufacturing carbon fibres from pitch and polyethylene blend precursors: a review

(2020) Salem Mohammed Aldosari et al.   Journal of Materials Research and Technology-JMR&T

Reactive molecular dynamics simulation of the thermal decomposition mechanisms of 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo[5.5.0.05,9.03,11]dodecane (TEX)

(2019) Lijun Yang et al.   COMBUSTION AND FLAME

Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field

(2019) Malgorzata Kowalik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular insights into the initial formation of pyrolytic carbon upon carbon fiber surface

(2019) MingWei Chen et al.   CARBON

Theoretical strength and rubber-like behaviour in micro-sized pyrolytic carbon

(2019) Xuan Zhang et al.   Nature Nanotechnology

Generation and characterization of carbon fiber microstructures by atomistic simulations

(2019) Kaushik Joshi et al.   CARBON

Structural evolutions of small aromatic mixtures under extreme temperature conditions: Insights from ReaxFF molecular dynamics investigations

(2019) Cuiying Jian et al.   CARBON

Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations

(2019) Qian Mao et al.   CARBON

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

(2018) Sean C. Rismiller et al.   FUEL

Analyses of oxidation process for isotropic pitch-based carbon fibers using model compounds

(2018) Takahiro Senda et al.   CARBON

Molecular modeling of the microstructure evolution during carbon fiber processing

(2017) Saaketh Desai et al.   JOURNAL OF CHEMICAL PHYSICS

The graphitization temperature threshold analyzed through a second-order structural transformation

(2016) Philippe Ouzilleau et al.   CARBON

Enhancing the tensile strength of isotropic pitch-based carbon fibers by improving the stabilization and carbonization properties of precursor pitch

(2016) Byung-Jun Kim et al.   CARBON

Graphitization of amorphous carbons: A comparative study of interatomic potentials

(2016) Carla de Tomas et al.   CARBON

Molecular dynamic simulation of layered graphene clusters formation from polyimides under extreme conditions

(2016) Yuan Dong et al.   CARBON

Processing, structure, and properties of carbon fibers

(2016) Bradley A. Newcomb   COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING

The thermotropic liquid crystalline behavior of mesophase pitches with different chemical structures

(2015) Seungwon Lee et al.   CARBON

ReaxFF simulations of hydrothermal treatment of lignite and its impact on chemical structures

(2015) Guang-Yue Li et al.   FUEL

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

(2015) Sriram Goverapet Srinivasan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Pyrolysis Mechanism of Metal-Ion-Exchanged Lignite: A Combined Reactive Force Field and Density Functional Theory Study

(2014) Guang-Yue Li et al.   ENERGY & FUELS

Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics

(2013) Mo Zheng et al.   ENERGY & FUELS

Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model

(2013) Bo Chen et al.   FUEL

A comparison of the effect of graphitization on microstructures and properties of polyacrylonitrile and mesophase pitch-based carbon fibers

(2012) Xianying Qin et al.   CARBON

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

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

Carbon Fibers: Precursors, Manufacturing, and Properties

(2012) Erik Frank et al.   MACROMOLECULAR MATERIALS AND ENGINEERING

Recent Progress in Fabrication, Structure, and Properties of Carbon Fibers

(2012) Yaodong Liu et al.   Polymer Reviews

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

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

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

Direct transformation of graphene to fullerene

(2010) Andrey Chuvilin et al.   Nature Chemistry

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Fabrication and Properties of Carbon Fibers

(2009) Xiaosong Huang   Materials