Development of dissociative force field for all‐atomistic molecular dynamics calculation of fracture of polymers

Development of dissociative force field for all‐atomistic molecular dynamics calculation of fracture of polymers

A dissociative force field for all‐atomistic molecular dynamics calculations has been developed to investigate impact fracture of polymers accompanying dissociation of chemical bonds of polymer main chain. Energy of dimer molecules was evaluated as a function of both bond‐length b and bond‐angle θ b...

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Published in:Journal of computational chemistry Vol. 40; no. 29; pp. 2571 - 2576
Main Authors: Fujimoto, Kazushi, Payal, Rajadeep Singh, Hattori, Tomonori, Shinoda, Wataru, Nakagaki, Masayuki, Sakaki, Shigeyoshi, Okazaki, Susumu
Format: Journal Article
Language:English
Published: Hoboken, USA John Wiley & Sons, Inc 05-11-2019
Wiley Subscription Services, Inc
Subjects:
angle dependence Morse‐type function
bond dissociation potential function for classical AA‐MD
Chemical bonds
Dimers
Energy of dissociation
Free energy
Heat of formation
Mathematical analysis
Molecular dynamics
Organic chemistry
Polyethylenes
polymer fracture
Polymers
Polymethyl methacrylate
Polystyrene resins
Potential energy
quartic function
Styrene
angle dependence Morse-type function
bond dissociation potential function for classical AA-MD
quartic function
polymer fracture
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Summary:A dissociative force field for all‐atomistic molecular dynamics calculations has been developed to investigate impact fracture of polymers accompanying dissociation of chemical bonds of polymer main chain. Energy of dimer molecules was evaluated as a function of both bond‐length b and bond‐angle θ by CASPT2 calculations, whose quality is enough to describe dissociation of chemical bonds. Because we found that the bond dissociation energy D decreases with increasing bond‐angle, we employed the Morse‐type function VBond(b, θ) = {D − VAngle(θ)}[1 − exp{−α(b − b0) − β(b − b0)2}] where a quartic function VAngle(θ) = k1(θ − θ0) + k2(θ − θ0)2 + k3(θ − θ0)3 + k4(θ − θ0)4. This function reproduced well the CASPT2 potential energy surface in a wide range of b and θ. The parameters have been obtained for four popular glassy polymers, polyethylene, poly(methyl methacrylate), poly(styrene), and polycarbonate. © 2019 Wiley Periodicals, Inc. We found that the bond dissociation energy decreases as the bond‐angle gets wider. Therefore, proposed Morse‐type potential energy function includes both bond length, b, and bond‐angle, θ. The new potential function well reproduces the QM energy and as b and θ dependence.
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ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.26034