Understanding Rapid PET Degradation via Reactive Molecular Dynamics Simulation and Kinetic Modeling

雷亚克夫 热解 分子动力学 动能 烷基 材料科学 化学 计算化学 有机化学 原子间势 量子力学 物理
作者
Shuangxiu Max,Changlong Zou,Ting-Yeh Chen,Joel A. Paulson,Li‐Chiang Lin,Bhavik R. Bakshi
出处
期刊:Journal of Physical Chemistry A [American Chemical Society]
卷期号:127 (35): 7323-7334 被引量:7
标识
DOI:10.1021/acs.jpca.3c03717
摘要

As the demand for PET plastic products continues to grow, developing effective processes to reduce their pollution is of critical importance. Pyrolysis, a promising technology to produce lighter and recyclable components from wasted plastic products, has therefore received considerable attention. In this work, the rapid pyrolysis of PET was studied by using reactive molecular dynamics (MD) simulations. Mechanisms for yielding gas species were unraveled, which involve the generation of ethylene and TPA radicals from ester oxygen–alkyl carbon bond dissociation and condensation reactions to consume TPA radicals with the products of long chains containing a phenyl benzoate structure and CO2. As atomistic simulations are typically conducted at the time scale of a few nanoseconds, a high temperature (i.e., >1000 K) is adopted for accelerated reaction events. To apply the results from MD simulations to practical pyrolysis processes, a kinetic model based on a set of ordinary differential equations was established, which is capable of describing the key products of PET pyrolysis as a function of time and temperature. It was further exploited to determine the optimal reaction conditions for low environmental impact. Overall, this study conducted a detailed mechanism study of PET pyrolysis and established an effective kinetic model for the main species. The approach presented herein to extract kinetic information such as detailed kinetic constants and activation energies from atomistic MD simulations can also be applied to related systems such as the pyrolysis of other polymers.
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