Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites

被引：19

作者：

Gallegos, Ivan ^{[1
]}

Kemppainen, Josh ^{[1
]}

Gissinger, Jacob R. ^{[2
]}

Kowalik, Malgorzata ^{[3
]}

van Duin, Adri ^{[3
]}

Wise, Kristopher E. ^{[2
]}

Gowtham, S. ^{[1
]}

Odegard, Gregory M. ^{[1
]}

机构：

[1] Michigan Technol Univ, 1400 Townsend Dr, Houghton, MI 49931 USA

[2] NASA, Langley Res Ctr, 1 Nasa Dr, Hampton, VA USA

[3] Penn State Univ, State Coll, PA USA

来源：

CARBON TRENDS | 2023年 / 12卷

关键词：

Molecular dynamics; Pyrolysis; Phenolic; Reactive; Composites; REACTIVE FORCE-FIELD; THIN AMORPHOUS-CARBON; MOLECULAR-DYNAMICS; VITREOUS CARBON; REAXFF; SIMULATIONS; OXIDATION; BEHAVIOR; DFTB;

D O I：

10.1016/j.cartre.2023.100290

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The complex structural and chemical changes that occur during polymerization and pyrolysis critically affect material properties but are difficult to characterize in situ. This work presents a novel, experimentally validated methodology for modeling the complete polymerization and pyrolysis processes for phenolic resin using reactive molecular dynamics. The polymerization simulations produced polymerized structures with mass densities of 1.24 & PLUSMN; 0.01 g/cm3 and Young's moduli of 3.50 & PLUSMN; 0.64 GPa, which are in good agreement with experimental values. The structural properties of the subsequently pyrolyzed structures were also found to be in good agreement with experimental X-ray data for the phenolic-derived carbon matrices, with interplanar spacings of 3.81 & PLUSMN; 0.06 & ANGS; and crystallite heights of 10.94 & PLUSMN; 0.37 & ANGS;. The mass densities of the pyrolyzed models, 2.01 & PLUSMN; 0.03 g/cm3, correspond to skeletal density values, where the volume of pores is excluded in density calculations for the phenolic resin-based pyrolyzed samples. Young's moduli are underpredicted at 122.36 & PLUSMN; 16.48 GPa relative to experimental values of 146 - 256 GPa for nanoscale amorphous carbon samples.

引用

页数：14

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