An analysis method of local entropy changes from atomic fluctuations
Takafumi Ishii, Takashi Kojima, Yusuke Yasuda, Kazushi Fujimoto · 2026
Read An analysis method of local entropy changes from atomic fluctuations by Takafumi Ishii, Takashi Kojima, Yusuke Yasuda, Kazushi Fujimoto (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/plos-pone-0347854.txt.
Description
Takafumi Ishii, Takashi Kojima, Yusuke Yasuda, and Kazushi Fujimoto present a way to compute entropy, the measure of disorder, for small local regions inside rubber-like materials. Rubber's springiness comes from entropy in its tangled molecular network, but local entropy changes had resisted calculation. Their method counts the states available to atoms from how they jiggle in molecular dynamics simulations.
Tested on simulated polymer networks, the computed entropy agreed qualitatively with thermodynamic expectations and with values from established integration techniques. The method works for the whole system and for local patches around cross-links. The authors offer it as a tool for understanding why elastomers stretch and snap back.
Catalog record
| CREATOR | Takafumi Ishii, Takashi Kojima, Yusuke Yasuda, Kazushi Fujimoto |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 28224 |
| LICENSE | CC_BY |
| RIGHTS | CC BY |
| SOURCE | PLOS |