Molecular dynamics simulation of energetic bisphenol—a polycarbonate systems

Tsai, Shih-Chi; Lan, Yi-Kang; Chen, C.L.

doi:10.1016/s1089-3156(98)00018-x

Cited by 15 publications

(8 citation statements)

References 39 publications

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“…Established on the basis of experimental principles, MD simulation is a set of models and algorithms that can be used to calculate and analyze the dynamic behavior of a realistic molecular system. Tsai studied the rotational unit of the PC system and compared the results with those obtained from the NMR method. The results of the two methods were basically consistent, and the carbonate linkages underwent a 180° rotation much more frequently than the phenylene ring.…”

Section: Introductionmentioning

confidence: 99%

A ReaxFF-Based Molecular Dynamics Simulation of the Pyrolysis Mechanism for Polycarbonate

Zhao

Xin

et al. 2018

Energy Fuels

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Polycarbonate (PC) is considered a promising substitute for insulating materials due to its excellent insulation and mechanical properties. The main cause for PC insulation aging is the breakage of chemical bonds at high temperatures. The reactive force field (ReaxFF) method is first employed in a molecular dynamics (MD) simulation of polycarbonate pyrolysis to elucidate the mechanism for thermal aging at the atomic level. The results show that the main reaction pathway for breakage of the polycarbonate main chain is C–O bond breakage of the terminal group or between PC monomers. CO2, CO, CH4, and H2 are the major products generated following polycarbonate pyrolysis. The formation mechanisms of these dominant products are detailed for the first time based on the simulation trajectories. The activation energy and pre-exponential factor extracted from the ReaxFF simulations show good agreement with experimental results. The fracturing of the main chain and the production of small molecule gases both decrease the degree of polymerization of the polycarbonate, resulting in thermal aging. These results are fully consistent with previous experimental results. This work demonstrates that ReaxFF simulation is a feasible and reliable method for elucidating detailed chemical reaction mechanisms in polycarbonate pyrolysis.

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Section: Introductionmentioning

confidence: 99%

A ReaxFF-Based Molecular Dynamics Simulation of the Pyrolysis Mechanism for Polycarbonate

Zhao

Xin

et al. 2018

Energy Fuels

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“…The combination of high impact strength, ductility, high glass transition and melting temperatures, and good mechanical and optical properties makes it an ideal material for compact disks, automotive components, and ophthalmic applications − which are vital for calculation of macroscopic properties without involving computationally expensive atomistic simulations. , …”

Section: Introductionmentioning

confidence: 99%

Adhesion of Polycarbonate Blends on a Nickel Surface

et al. 2005

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We demonstrate that the adhesive behavior of a phenol-terminated bisphenol A polycarbonate melt to a (111) nickel surface changes significantly if a small amount of short chains is present, i.e., in polydispersed melts or self-blends. Attractive interaction of the chain ends with the surface results in an adsorbed layer, made of single-and two-end attached chains. Short chains, however, diffuse from the bulk and occupy the adsorption sites much faster than the long ones. Interplay between the surface concentration of short chains, their molecular conformation, and excluded volume results in a nonmonotonic dependence of the surface coverage by long chains on the molecular weight of the additive. The smallest polycarbonate coverage is achieved for diphenyl carbonate due to its high mobility and relatively large excluded volume. We propose that self-blending can be used to modify, in a controlled fashion, the friction coefficient of a melt sheared past the nickel surface.

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“…Recent work from our group presented a method for coarse graining melts of bisphenol A−polycarbonate (BPA−PC). − BPA−PC is by far the most utilized and intensively studied variety of polycarbonate, thanks to its many valuable material properties, such as high impact strength, ductility, and glass transition and melting temperatures . For example, interesting questions regarding the mechanisms of glassy BPA−PC ductility have inspired many experimental, − simulation, − and combined experimental/simulation , studies, though remain essentially unresolved. Another interesting question is the origin of BPA−PC's surprisingly small entanglement molecular weight, M e , of between six and seven chemical repeat units .…”

Section: Introductionmentioning

confidence: 99%

Combined Coarse-Grained and Atomistic Simulation of Liquid Bisphenol A−Polycarbonate: Liquid Packing and Intramolecular Structure

2002

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We present a new coarse-graining scheme for efficient molecular dynamics simulations of polycarbonate liquids and compare its effectiveness to that of a previously presented model which uses a different coarse-grained representation. The effect of more realistically accounting for the excluded volume of the phenylene comonomeric units in the coarse-grained simulation is examined. The new treatment avoids artifacts arising from sphere-packing, which dominate the liquid structure and dynamics in the older scheme, leading to a significant improvement in the equilibration time, for systems run at the typical processing temperature of 570 K. However, we observe only a slight improvement (10 -4 eV/ atom) in the equilibration of atomistically detailed samples that are inverse-mapped from the equilibrated coarse-grained configurations. Distributions in the atomistically resolved backbone bond and torsion angles are identical using the two schemes, as are computed liquid coherent scattering functions. This indicates that artifacts present at the coarsened level are effectively erased by equilibration at full-blown atomistic resolution, at least for systems with relatively short chains well above the glass transition temperature.

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Molecular dynamics simulation of energetic bisphenol—a polycarbonate systems

Cited by 15 publications

References 39 publications

A ReaxFF-Based Molecular Dynamics Simulation of the Pyrolysis Mechanism for Polycarbonate

A ReaxFF-Based Molecular Dynamics Simulation of the Pyrolysis Mechanism for Polycarbonate

Adhesion of Polycarbonate Blends on a Nickel Surface

Combined Coarse-Grained and Atomistic Simulation of Liquid Bisphenol A−Polycarbonate: Liquid Packing and Intramolecular Structure

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