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

Upcycling Plastic Waste into Graphite Using Graphenic Additives for Energy Storage: Yield, Graphitic Quality, and Interaction Mechanisms via Experimentation and Molecular Dynamics

“…This high temperature of 2800K was applied to accelerate the kinetics and observe the differences in carbonization of pure plastic versus plastic + additive systems within the nanosecond time scale. Previously, MD simulations employing these parameters have demonstrated good agreement with experimental results in comparable systems. ,− …”

LUNAR: Automated Input Generation and Analysis for Reactive LAMMPS Simulations

“…The ability to model chemical reactions using fixed-bond FFs is enabled by the REACTER protocol, which has been implemented into LAMMPS via the “fix bond/react” command. , REACTER is compatible with any fixed-bond FF and can be used to model arbitrary reaction mechanisms. One of the most popular bond-order-based FFs is ReaxFF, which can model complex polymerization and pyrolysis reactions and is implemented in LAMMPS via the “pair_style reaxff” command. − ,− A general interface for machine-learning potentials, such as SNAP, has also been released and is under active development . However, for any FF, an external toolkit is necessary to generate the initial configuration and analyze the results to enable high-throughput reactive MD simulations.…”

“…For example, process modeling of polymeric materials requires the simulation of polymerization reactions, and modeling the full synthesis process of high-temperature resins and composites requires the simulation of both polymerization and pyrolysis reactions. [1][2][3][4][5][6][7][8][9][10]12,13 reactions that occur during various polymer processing stages.…”

“…Molecular dynamics (MD) simulation is a powerful tool for modeling polymeric and composite materials to establish trends in their thermomechanical properties, chemical composition and morphology, and the effects of processing conditions. − Improving the throughput, accuracy, and reproducibility of atomistic MD simulations of polymer and ceramic matrix composites, such as high-temperature carbon–carbon composites, will accelerate the development of the next generation of materials in high-performance applications. − For example, MD simulations can be integrated with multiscale process modeling − to optimize processing conditions and tune the properties of composite materials for specific applications. Establishing quantitative relationships between processing conditions and material properties is a primary objective of Integrated Computational Materials Engineering (ICME) and the Materials Genome Initiative (MGI) for novel materials design and discovery.…”

“…The evolution of molecular connectivity during polymer curing can be modeled in MD via simulated chemical reactions. For example, process modeling of polymeric materials requires the simulation of polymerization reactions, and modeling the full synthesis process of high-temperature resins and composites requires the simulation of both polymerization and pyrolysis reactions. − ,, A force field (FF) quantifies the interatomic interactions in an MD simulation. Generally, a single FF cannot model all of the reactions that occur during various polymer processing stages.…”