Simulating and investigating various dynamic aspects of the $\rm{H}_2\rm{O}$-related hydrogen bond model

TL;DR

This paper presents a quantum-inspired model of water-related hydrogen bonds, analyzing their dynamic behavior under various environmental conditions using theoretical methods, which could inform future complex chemical and biological studies.

Contribution

A novel quantum dynamical model of hydrogen bonds in water, incorporating dissipation and environmental effects, with analysis of how system parameters influence bond formation.

Findings

Interaction and dissipation magnitude slightly affect hydrogen bond formation.

Inflows significantly influence hydrogen bond dynamics.

System parameters can control hydrogen bond behavior.

Abstract

A basic model of hydrogen bonds related to $\rm{H}_2\rm{O}$, which is adapted from the Jaynes--Cummings model, is suggested, and its different dynamic features are studied theoretically. In this model, the making and breaking of hydrogen bonds happen alongside the creation and destruction of phonons in the surrounding medium. A number of simplifying assumptions about the dynamics of the molecules involved are used. The rotating wave approximation is applied under consideration of the strong-coupling condition. Dissipative dynamics under the Markovian approximation is obtained through solving the quantum master equation -- Lindbladian. We obtain the probabilities of reaction channels involving hydrogen bonds based on the parameters of the external environment. Differences between unitary and dissipative evolutions are discussed. Consideration is given to the effects of all kinds of potential interactions and dissipation on evolution. Consideration is also given to the reverse processes (inflows) of dissipation. The results show that the magnitude changes of the interactions and dissipation have a slight effect on the formation of hydrogen bonds, but the variation of the inflows significantly affects the formation of hydrogen bonds. According to the findings, the dynamics of the $\rm{H}_2\rm{O}$-related hydrogen bond model can be controlled by selectively choosing system parameters. The results will be used as a basis to extend the research to more complex chemical and biological models in the future.