# MD simulation of the radiation influence on the thermophysical properties and the structure of water

## TL;DR

This study uses molecular dynamics simulations to analyze how radiation affects water's structure and thermophysical properties, revealing changes in distribution functions, diffusion, and an effective temperature concept, supported by theoretical and experimental comparisons.

## Contribution

It introduces a detailed MD simulation approach to quantify radiation effects on water's properties and validates findings with theoretical models and experimental data.

## Key findings

- Radiation alters water's radial distribution functions.
- Self-diffusion coefficients decrease under irradiation.
- An effective temperature characterizes the nonequilibrium state.

## Abstract

The results of the molecular dynamics simulation of the radiation influence on the structure and thermophysical properties of water are presented. The changes in the radial distribution functions, momentum distribution function and the selfdiffusion coefficients are quantified. It is shown that the irradiation causes the changes in the structural and thermodynamic properties of water. The "effective temperature" of the stationary nonequilibrium water system under the irradiation allowing to define the correspondent equilibrium system with the same structural and thermodynamic properties is calculated. It is confirmed that the structural changes in the liquid systems under irradiation are caused by the changes in the coefficients of the Maxwell distribution function due to the momentum exchange between the active particles and the particles forming the liquid. To explain the phenomena observed in the molecular dynamics simulation the results are quantitatively compared to the predictions of the theoretical model of the phenomenon that is based on the Bogolyubov chain of equations and with the experimental data.