Anharmonic oscillation effect on the Davydov-Scott monomer in thermal bath

TL;DR

This paper investigates how anharmonic oscillations affect the thermodynamic behavior of the Davydov-Scott monomer in a thermal bath, revealing temperature-dependent specific heat anomalies and the stabilizing role of anharmonicity.

Contribution

It introduces a full-quantum approach to model anharmonic effects on the Davydov-Scott monomer and analyzes their impact on specific heat behavior at different temperatures.

Findings

Anharmonic oscillations influence the specific heat of the monomer.

The specific heat anomaly occurs at high temperatures.

Anharmonicity restores the positivity of specific heat at high temperatures.

Abstract

The dynamics of Davydov-Scott monomer in a thermal bath with higher order amide-site's displacement leads to anharmonic oscillation effect is investigated using full-quantum approach and the Lindblad formulation of master equation. The specific heat is calculated based on the thermodynamic partition function using the path integral method. The temperature dependence of the specific heat is studied. In the model the specific heat anomaly as pointed out in recent works by Ingold et.al is also observed. However it is found that the anomaly occurs at high temperature region, and the anharmonic oscillation restores the positivity of specific heat.