Reactive Molecular Simulation and Microscopic Origins in the Reaction Kinetics of Binary Polymerization

The kinetics behavior of binary polymerization is studied by using reactive molecular dynamics simulation, and the polymerization reaction is represented by model systems consisting of two types of reactive monomers. The presence of the second reactive compound not only shifts the energy landscape b...

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Bibliographic Details
Main Author:	Xinwei Chen (255125) (author)
Other Authors:	Liang Wu (131111) (author), Xiangyi Wang (9721694) (author), Mengqi Ge (18387075) (author), Ning Ren (80117) (author), Xinyuan Zhu (1315158) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Medicine Molecular Biology Biotechnology Infectious Diseases Plant Biology Computational Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified principles chemical computations polymer products yielded critical physical quantities second reactive compound molecular level compared model systems consisting experimental data shows chain length distributions binary polymerization considered microscopic structure compared reaction energy barrier binary polymerization based single mechanism polymerization microscopic hybrid function reactive molecular simulation binary polymerization hybrid function microscopic structure polymerization reaction theoretical model simulation data reactive algorithm molecular dynamics energy landscape derived based chain sequences grafting polymerization microscopic origins microscopic expression reaction rates reaction mechanisms polymerization kinetics two types rop system reactive monomers monomer sizes molecular properties intermolecular interactions component system also alters allows us
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Reactive Molecular Simulation and Microscopic Origins in the Reaction Kinetics of Binary Polymerization

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