3 records found.
Evaluation of Water Diffusion Confined in Epoxies: Role of Atomic Local Mobility of Polymer Chains
- Article
- Creator
-
Yasuyuki Nakamura
;
Yuji Higuchi
;
Yoshihisa Fujii
;
Masanobu Naito
- Keyword
- Epoxy, Water, Diffusion, Mechanism, Molecular dynamics simulations, chain motion
- Date published
- 2025-05-23
- Updated at
- 2025-11-12 16:30:03 +0900
Reactive molecular dynamics simulation on DNA double-strand breaks induced by hydrogen elimination
- Article
- Creator
-
Hiroaki Nakamura
;
Kento Ishiguro
;
Ayako Nakata
;
Shunsuke Usami
;
Seiki Saito
;
Susumu Fujiwara
- Keyword
- strand breaks, telomeric DNA, β-decay, Molecular dynamics simulations, reactive force field
- Date published
- 2024-12-02
- Updated at
- 2025-12-10 08:30:41 +0900
Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields
- Article
- Creator
-
Atsushi Tanaka
;
Atsuki Saito
;
Takashi Murata
;
Ayako Nakata
;
Tsuyoshi Miyazaki
- Keyword
- Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
- Date published
- 2023-11-25
- Updated at
- 2024-03-05 16:30:21 +0900