Study on the Properties of Water Molecule at Different Temperatures
Yuanze Li
Abstract
Abstract Using computers as tools to perform molecular dynamics simulations from a microscopic point of view to explain macroscopic physical phenomena has become mainstream. This article discussed the properties of water molecules at different temperatures from the perspective of molecular dynamics simulation. In terms of general physical properties, this article investigated the trend of water viscosity and thermal conductivity with temperature by collecting and comparing existing literature data. The conclusion is that the viscosity decreases with increasing temperature, and the thermal conductivity increases with increasing temperature. In terms of special properties, this article took the hydrogen bond of water as the research object, and made a comprehensive analysis from three aspects of hydrogen bond length, hydrogen bond angle, and the hydrogen bond coordination number, which includes data analysis of existing literature and molecular dynamics simulation analysis. The latter used “Moldy” to perform three molecular dynamics simulations on water molecules at different temperatures, and imported the simulation results into “Vmd” for visual analysis. The results were compared with the existing literature data, and the conclusions were almost the same. That is, as the temperature increases, the hydrogen bond length becomes slightly longer, the hydrogen bond angle becomes smaller, and the hydrogen bond coordination number becomes less.