2020
DOI: 10.1016/j.carbon.2019.12.067
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Converting PBO fibers into carbon fibers by ultrafast carbonization

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Cited by 30 publications
(23 citation statements)
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“…where 𝐸 𝑏𝑜𝑛𝑑 , 𝐸 𝑜𝑣𝑒𝑟 , 𝐸 𝑢𝑛𝑑𝑒𝑟 , 𝐸 𝑙𝑝 , 𝐸 𝑣𝑎𝑙 , 𝐸 𝑡𝑜𝑟 , 𝐸 𝑣𝑑𝑊𝑎𝑎𝑙𝑠 and 𝐸 𝑡𝑟𝑖𝑝 are representing bond energy, overcoordination energy penalty, under-coordination stability, lone-pair energy, valence angle energy, torsion angle energy, van der Waals energy, Coulomb and triple bond stabilization energies, respectively. ReaxFF has been applied in a wide range of applications such as battery materials [25], combustion [18,26], crystals [17], polymers [27][28][29] and, recently, ferroelectric materials [30,31].…”
Section: Simulation Details Reaxff Reactive Force Fieldmentioning
confidence: 99%
“…where 𝐸 𝑏𝑜𝑛𝑑 , 𝐸 𝑜𝑣𝑒𝑟 , 𝐸 𝑢𝑛𝑑𝑒𝑟 , 𝐸 𝑙𝑝 , 𝐸 𝑣𝑎𝑙 , 𝐸 𝑡𝑜𝑟 , 𝐸 𝑣𝑑𝑊𝑎𝑎𝑙𝑠 and 𝐸 𝑡𝑟𝑖𝑝 are representing bond energy, overcoordination energy penalty, under-coordination stability, lone-pair energy, valence angle energy, torsion angle energy, van der Waals energy, Coulomb and triple bond stabilization energies, respectively. ReaxFF has been applied in a wide range of applications such as battery materials [25], combustion [18,26], crystals [17], polymers [27][28][29] and, recently, ferroelectric materials [30,31].…”
Section: Simulation Details Reaxff Reactive Force Fieldmentioning
confidence: 99%
“…ReaxFF force field parameters are obtained mainly by training against the QM structures and energies derived by methods such as DFT. , In ReaxFF force fields, the total energy of a system, E system , is defined as where E bond , E val , E tor , E vdWaals , E Coulomb , E lp , E over , and E under represent bond energy, valance energy, torsion angle energy, van der Waals energy, Coulomb energy, lone-pair energy, over-coordinate energy penalty, and under-coordination stability, respectively. ReaxFF MD simulations have been utilized to study reactive processes in thin-film growth, , semiconducting materials, , 2D materials, graphene, and other carbon-based materials. …”
Section: Methodsmentioning
confidence: 99%
“…This potential reduces computational cost by describing implicitly the chemical environment and thus enables simulation of large systems up to 1,000,000 atoms over long time scales. ReaxFF has been developed and validated for a wide range of materials such as 2D materials, semiconductors, , and carbon-based materials. A detailed description of the ReaxFF formalism can be found in ref .…”
Section: Theoretical Methodsmentioning
confidence: 99%