Converting PBO fibers into carbon fibers by ultrafast carbonization

Zhang, Liwen; Kowalik, Małgorzata; Gao, Zan; Ashraf, Chowdhury; Rajabpour, Siavash; Bumgardner, Clifton; Schwab, Yosyp; Damirchi, Behzad; Zhu, Jiadeng; Akbarian, Dooman; Klett, James W.; Duin, Adri C. T. van; Li, Xiaodong

doi:10.1016/j.carbon.2019.12.067

Cited by 31 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%

ReaxFF Reactive Force Field Study of Polymerization of a Polymer Matrix in a Carbon Nanotube-Composite System

et al. 2020

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Human transport to Mars and deep space explorations demand the development of new materials with extraordinary high performance-to-mass ratios. Promising candidates to fulfill these requirements are ultra-high strength lightweight (UHSL) materials, which consist of polymer matrices fortified by pristine carbon nanotubes (CNTs). Previous investigations have showed that with an increase in CNT diameter, its preferred configuration changes from a circular form to a flattened shape that can be obtained in high pressure or tension conditions. The ReaxFF reactive force field can reveal detailed chemical interactions at the atomistic scale. To enable ReaxFF simulations on CNT/polymer interfaces, we trained force field parameters to capture the proper structure of flattened carbon nanotubes (flCNTs), i.e. dumbbell-like shape CNTs, against available polymer consistent force fieldinterface force field (PCFF-IFF) data which had good proximity to density functional theory (DFT) data. In this study we used accelerated ReaxFF molecular dynamics simulation using the optimized force field to study the polymerization of diglycidyl ether of bisphenol F (Bis F) and diethyltoluenediamine (DEDTA) molecules in vicinity of circular and flattened carbon nanotubes. Our results indicate that the flat regions of flCNT are more favorable spots for the polymers to settle compared to curved regions due to higher binding energies. Moreover, higher dimer generation around flCNT results in more effective coating of the nanotube which leads to higher load transfer in compared to circular CNT. According to our results there is a high alignment between polymers and nanotube surface which is due to strong π-π interactions of aromatic carbon rings in the polymers and nanotubes. These atomistic ReaxFF simulations indicate the capability of this method to simultaneously observe the polymerization of monomers along with their interactions with CNTs.

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Section: Simulation Details Reaxff Reactive Force Fieldmentioning

confidence: 99%

ReaxFF Reactive Force Field Study of Polymerization of a Polymer Matrix in a Carbon Nanotube-Composite System

et al. 2020

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“…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%

Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal–Organic Chemical Vapor Deposition Synthesis

et al. 2021

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Two-dimensional (2D) materials exhibit a wide range of optical, electronic, and quantum properties divergent from their bulk counterparts. To realize scalable 2D materials, metal− organic chemical vapor deposition (MOCVD) is often used. Here, we report two ReaxFF reactive force fields, GaCH-2020 and InCH-2020, which were developed to investigate the MOCVD gas-phase reactions of Ga and In film growth from trimethylgallium (TMGa) and trimethylindium (TMIn) precursors, respectively, and the surface interactions of TMGa and TMIn with graphene. The newly developed force fields were applied to determine the optimal conditions for the thermal decomposition of TMGa/TMIn to achieve Ga/In nanoclusters with low impurities. Additionally, the cluster formation of Ga/In on a graphene substrate with different vacancies and edges was studied. It was found that a graphene with Ga-functionalized monovacancies could help conduct directional Ga cluster growth via covalent bonds. Moreover, under specific growth conditions, we found that Ga atoms growing on armchairedged graphene not only exhibited a superior growth ratio to In atoms but also produced a widely spread 2D thin layer between graphene edges.

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“…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%

A ReaxFF Force Field for 2D-WS₂ and Its Interaction with Sapphire

et al. 2021

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We present a new ReaxFF reactive force field parameter set enabling large-scale computational synthesis and characterization of 2D-WS 2 , guided by an extensive quantum mechanical data set on both periodic and nonperiodic systems and validated against ADF-STEM experiments. This potential is designed to capture the most essential features of a WS 2 thin film, such as the 2H → 1T displacive phase transition, S-vacancy migration, and the energetics of various point and line defects, e.g., ripplocations in a WS 2 monolayer, thus enabling cost-effective simulations supporting phase and defect engineering of 2D-WS 2 . Additionally, the new ReaxFF description accurately describes the nucleation of a finite 1T phase on the 2H basal plane or edges, the rotational and translational grain boundaries, and the coupled effect of chemical potential and edge stability on the formation of S-and W-oriented grain boundaries. Because the epitaxial relationship between the substrate and 2D flakes plays a key role in controlling the growth direction and thus the crystal quality of a 2D film, this potential is trained further for the WS 2 /sapphire interface and therefore can provide valuable insights into the morphological changes observed in a coalesced WS 2 grown film on sapphire.

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Converting PBO fibers into carbon fibers by ultrafast carbonization

Cited by 31 publications

References 50 publications

ReaxFF Reactive Force Field Study of Polymerization of a Polymer Matrix in a Carbon Nanotube-Composite System

ReaxFF Reactive Force Field Study of Polymerization of a Polymer Matrix in a Carbon Nanotube-Composite System

Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal–Organic Chemical Vapor Deposition Synthesis

A ReaxFF Force Field for 2D-WS₂ and Its Interaction with Sapphire

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Converting PBO fibers into carbon fibers by ultrafast carbonization

Cited by 31 publications

References 50 publications

ReaxFF Reactive Force Field Study of Polymerization of a Polymer Matrix in a Carbon Nanotube-Composite System

ReaxFF Reactive Force Field Study of Polymerization of a Polymer Matrix in a Carbon Nanotube-Composite System

Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal–Organic Chemical Vapor Deposition Synthesis

A ReaxFF Force Field for 2D-WS2 and Its Interaction with Sapphire

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A ReaxFF Force Field for 2D-WS₂ and Its Interaction with Sapphire