Configurational entropy and Adam-Gibbs relation for quantum liquids.
basic_science · Level V
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- Record sourced from PubMed, PMID 41957350.
- Also identified by DOI 10.1038/s41467-026-71210-8.
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Abstract
As a liquid approaches the glass state, its dynamics slows down rapidly, by a few orders of magnitude in a very small temperature range. In the case of light elements and small molecules containing hydrogen (e.g., water), such a process can be affected by nuclear quantum effects (due to quantum fluctuations/atoms delocalization). In this work, we apply the potential energy landscape (PEL) formalism and path-integral computer simulations to study the low-temperature behavior of a Lennard-Jones binary mixture (LJBM) that obeys quantum mechanics. We show that, as for the case of classical liquids, (i) a configurational entropy S<sub>IS</sub> can be defined, and (ii) the Adam-Gibbs equation, which relates the diffusion coefficient of a liquid and its S<sub>IS</sub>, holds for the studied quantum LJBM. Overall, this study shows that one theoretical approach, the PEL formalism, can be used to describe low-temperature liquids close to their glass transition, independently of whether the system obeys classical or quantum mechanics.