Chemistry and kinetics of chemical vapor deposition of pyrocarbon — III pyrocarbon deposition from propylene and benzene in the low temperature regime

Becker, A.; Hüttinger, Klaus J.

doi:10.1016/s0008-6223(97)00176-0

Cited by 111 publications

(52 citation statements)

References 23 publications

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“…A reduced gas-phase consecutive reaction mechanism is employed to calculate overall gas-phase reaction kinetic data (k 1 -k 4 ) [18]. Original surface reaction kinetic data (k 6 -k 8 ) are obtained by fitting them to CVD experimental results [19][20][21]. Based on the hydrogen inhibition model proposed before [22], effective surface reaction kinetic data K i (i =6, 7, 8) of CVI are defined as k i f i , where f i is the hydrogen inhibition function.…”

Section: Multi-step Chemical Vapor Deposition and Hydrogen Inhibitionmentioning

confidence: 99%

Modeling and simulation of materials synthesis: Chemical vapor deposition and infiltration of pyrolytic carbon

Norinaga

Zhang

et al. 2008

Composites Science and Technology

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Section: Multi-step Chemical Vapor Deposition and Hydrogen Inhibitionmentioning

confidence: 99%

Modeling and simulation of materials synthesis: Chemical vapor deposition and infiltration of pyrolytic carbon

Norinaga

Zhang

et al. 2008

Composites Science and Technology

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“…This work also considers the species not larger than the reactant propene as stated in Refs. [17][18][19] Fig. 1) are listed in Supplement 2 and will be used in the high-temperature heat capacity and entropy evaluations in the rotational partition functions.…”

Section: Resultsmentioning

confidence: 99%

“…50,51 Heat capacity, entropy, enthalpy, and Gibbs free energy of the species at 298.15 K are evaluated with the standard statistical thermodynamics procedures by using the B3PW91/6-311G(d,p) geometries, frequencies (scaled by 0.9631 46 ). The energy barriers at 1200 K (a temperature close to the generally adopted reaction condition 17,19,28,36,52,53 ) are calculated classically with the established heat capacities.…”

Section: Methodsmentioning

confidence: 99%

Reaction pathways of propene pyrolysis

Wang

et al. 2010

J Comput Chem

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The gas-phase reaction pathways in preparing pyrolytic carbon with propene pyrolysis have been investigated in detail with a total number of 110 transition states and 50 intermediates. The structure of the species was determined with density functional theory at B3PW91/6-311G(d,p) level. The transition states and their linked intermediates were confirmed with frequency and the intrinsic reaction coordinates analyses. The elementary reactions were explored in the pathways of both direct and the radical attacking decompositions. The energy barriers and the reaction energies were determined with accurate model chemistry method at G3(MP2) level after an examination of the nondynamic electronic correlations. The heat capacities and entropies were obtained with statistical thermodynamics. The Gibbs free energies at 298.15 K for all the reaction steps were reported. Those at any temperature can be developed with classical thermodynamics by using the fitted (as a function of temperature) heat capacities. It was found that the most favorable paths are mainly in the radical attacking chain reactions. The chain was proposed with 26 reaction steps including two steps of the initialization of the chain to produce H and CH(3) radicals. For a typical temperature (1200 K) adopted in the experiments, the highest energy barriers were found in the production of C(3) to be 203.4 and 193.7 kJ/mol. The highest energy barriers for the production of C(2) and C were found 174.1 and 181.4 kJ/mol, respectively. These results are comparable with the most recent experimental observation of the apparent activation energy 201.9 +/- 0.6 or 137 +/- 25 kJ/mol.

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“…O outro processo denominado infiltração em fase gasosa (CVI) refere-se à impregnação por meio de gás, que contém carbono em sua molécula, elemento que se decompõe no substrato poroso de fibras de carbono. Esse processo, além de com plexo em seu controle, demanda um longo tempo, porque o preenchimento completo dos vazios ao redor das fibras baixas requer temperaturas de processo na faixa de 900-1000 ºC, para evitar que a etapa preponderante de deposição seja controlada por difusão (Becker, 1998;Delhaès, 2002).…”

Section: Processamento De Compósitos Termoestruturaisunclassified

Processamento de compósitos termoestruturais de carbono reforçado com fibras de carbono

Pardini¹,

Gonçalves²

2009

JATM

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Chemistry and kinetics of chemical vapor deposition of pyrocarbon — III pyrocarbon deposition from propylene and benzene in the low temperature regime

Cited by 111 publications

References 23 publications

Modeling and simulation of materials synthesis: Chemical vapor deposition and infiltration of pyrolytic carbon

Modeling and simulation of materials synthesis: Chemical vapor deposition and infiltration of pyrolytic carbon

Reaction pathways of propene pyrolysis

Processamento de compósitos termoestruturais de carbono reforçado com fibras de carbono

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