TY - JOUR
T1 - Development of dissociative force field for all-atomistic molecular dynamics calculation of fracture of polymers
AU - Fujimoto, Kazushi
AU - Payal, Rajadeep Singh
AU - Hattori, Tomonori
AU - Shinoda, Wataru
AU - Nakagaki, Masayuki
AU - Sakaki, Shigeyoshi
AU - Okazaki, Susumu
N1 - Funding Information:
This research was supported by the Impulsing Paradigm Change through Disruptive Technologies (ImPACT) program. This work was also partly supported by MEXT as a social and scientific priority issue (Development of New Fundamental Technologies for High-efficiency Energy Creation, Conversion/Storage, and Use) to be tackled using the post-K computer. The calculations were performed on the Nagoya University supercomputer and on the K- computer hosted at the RIKEN Advanced Institute for Computational Science (Proposal Nos. hp150249, hp150275, hp160247, hp160225, hp170241, and hp170354).
Publisher Copyright:
© 2019 Wiley Periodicals, Inc.
PY - 2019/11/5
Y1 - 2019/11/5
N2 - 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.
AB - 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.
KW - angle dependence Morse-type function
KW - bond dissociation potential function for classical AA-MD
KW - polymer fracture
KW - quartic function
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U2 - 10.1002/jcc.26034
DO - 10.1002/jcc.26034
M3 - Article
C2 - 31322762
AN - SCOPUS:85067367255
SN - 0192-8651
VL - 40
SP - 2571
EP - 2576
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 29
ER -