Nuclear Quantum Effects on the Dynamics of Bulk Water and Supercooled Aqueous Solutions
≈ 1.3, consistent with quantum simulations attributing this difference to NQEs. At supercooled temperatures (200 K), the isotope ratio ρ increases moderately to ≈2 in neutral poly(vinyl methyl ether) solutions, and reaches ≈4 for fast-water relaxation in basic lysine solutions, revealing a 3-fold enhancement of NQEs. These findings demonstrate that biological environments can amplify the magnitude of NQEs on water dynamics, with implications for biochemistry and quantum-accurate aqueous modeling.
Authors
- Jorge H. Melillo (ORCID: https://orcid.org/0000-0001-7642-0368)
- Silvina Cerveny (ORCID: https://orcid.org/0000-0001-7727-8156)
Institutions
- Material Physics Center (ES)
- Donostia International Physics Center (ES)
Publication Details
- Journal
- The Journal of Physical Chemistry Letters
- Published
- 2026-04-15
- DOI
- https://doi.org/10.1021/acs.jpclett.6c00307
- Primary Topic
- Spectroscopy and Quantum Chemical Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Ministerio de Ciencia, Innovación y Universidades
- Eusko Jaurlaritza