Details
| Original language | English |
|---|---|
| Pages (from-to) | 3402-3406 |
| Number of pages | 5 |
| Journal | Journal of the American Chemical Society |
| Volume | 124 |
| Issue number | 13 |
| Publication status | Published - 3 Apr 2002 |
| Externally published | Yes |
Abstract
Using first-principles molecular dynamics, we have simulated reactions that can be induced by mechanical stress in a polymer. We have stretched a small piece of poly(ethylene glycol) (PEG) in water at finite temperature. Both the molecule and the solvent were described quantum mechanically on an equal level. The formation of ions was observed, which corresponds to a heterolytic bond cleavage. We were able to monitor the motion of the electrons during the reactions. Our simulations show that the electron transfer and the breaking of the bond occur almost simultaneously and that both processes are initiated by the approach of a solvent molecule toward the destabilized bond.
ASJC Scopus subject areas
- Chemical Engineering(all)
- Catalysis
- Chemistry(all)
- General Chemistry
- Biochemistry, Genetics and Molecular Biology(all)
- Biochemistry
- Chemical Engineering(all)
- Colloid and Surface Chemistry
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In: Journal of the American Chemical Society, Vol. 124, No. 13, 03.04.2002, p. 3402-3406.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Breaking bonds by mechanical stress
T2 - When do electrons decide for the other side?
AU - Aktah, Daniel
AU - Frank, Irmgard
PY - 2002/4/3
Y1 - 2002/4/3
N2 - Using first-principles molecular dynamics, we have simulated reactions that can be induced by mechanical stress in a polymer. We have stretched a small piece of poly(ethylene glycol) (PEG) in water at finite temperature. Both the molecule and the solvent were described quantum mechanically on an equal level. The formation of ions was observed, which corresponds to a heterolytic bond cleavage. We were able to monitor the motion of the electrons during the reactions. Our simulations show that the electron transfer and the breaking of the bond occur almost simultaneously and that both processes are initiated by the approach of a solvent molecule toward the destabilized bond.
AB - Using first-principles molecular dynamics, we have simulated reactions that can be induced by mechanical stress in a polymer. We have stretched a small piece of poly(ethylene glycol) (PEG) in water at finite temperature. Both the molecule and the solvent were described quantum mechanically on an equal level. The formation of ions was observed, which corresponds to a heterolytic bond cleavage. We were able to monitor the motion of the electrons during the reactions. Our simulations show that the electron transfer and the breaking of the bond occur almost simultaneously and that both processes are initiated by the approach of a solvent molecule toward the destabilized bond.
UR - http://www.scopus.com/inward/record.url?scp=0037012381&partnerID=8YFLogxK
U2 - 10.1021/ja004010b
DO - 10.1021/ja004010b
M3 - Article
C2 - 11916426
AN - SCOPUS:0037012381
VL - 124
SP - 3402
EP - 3406
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 13
ER -