A theoretical approach to structural change of a polymer induced by beta decays of substituted tritium based on the linear response theory

Fujiwara, Susumu; Kawanami, Ryuta; Li, Haolun; Nakamura, Hiroaki; Omata, Kazumi

doi:10.15748/jasse.8.211

Cited by 1 publication

(3 citation statements)

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“…(3) The results of the MD simulation of the damaged PE were compared with the predictions from the theoretical calculations. [31][32][33]…”

Section: Model and Methodsmentioning

confidence: 99%

“…A of the physical quantity A conjugate to the external field is described. 33) Finally, the predictions of P 2 áD ñ and E cov áD ñ using  A are presented and compared with the results of MD simulations in Sects. 3.3 and 3.4, respectively.…”

Section: Theoretical Approachmentioning

confidence: 99%

“…In this study, we utilized linear response theory to predict the structural change in PE. [31][32][33] Specifically, the hydrogen in CH 2 is randomly replaced by tritium, and all of them decay simultaneously to CH, which changes the interaction parameters with the surrounding particles. This decay puts the PE in a non-equilibrium state which relaxes to a new equilibrium state afterward.…”

Section: Outline Of Linear Response Theorymentioning

confidence: 99%

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Linear response theory-based theoretical approach to structural changes in a polymer induced by β-decay of substituted tritium

Kawanami

Fujiwara

Nakamura

et al. 2022

Jpn. J. Appl. Phys.

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Polymers exposed to tritiated water undergo hydrogen defects caused by isotope substitution and subsequent β-decay of substituted tritium, causing structural changes and loss of function in the biopolymers. Here, based on linear response theory, we predict the structural change of tritium-damaged polyethylene using the equilibrium trajectory of undamaged polyethylene to reduce the computation time of molecular dynamics simulations. Specifically, the ensemble average of the change in a physical quantity, such that it represents a structural change before and after damage, was calculated numerically using the time derivative of the total potential energy difference derived analytically and the physical quantity obtained from the simulation of undamaged polyethylene on the basis of linear response theory. A comparison between theoretical and simulation results revealed that the characteristic oscillation behaviors of the structural response of polyethylene can be predicted, whereas the quantitative prediction of the steady-state values over a long period is difficult.

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“…(3) The results of the MD simulation of the damaged PE were compared with the predictions from the theoretical calculations. [31][32][33]…”

Section: Model and Methodsmentioning

confidence: 99%

Section: Theoretical Approachmentioning

confidence: 99%

Section: Outline Of Linear Response Theorymentioning

confidence: 99%

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