Molecular simulations of the thermal conductivity of liquid water using the TIP4P/Ice and TIP4P/2005 models

Puntos clave

• The research aims to estimate the thermal conductivity of liquid water using molecular dynamics simulations.
• Utilized the Green-Kubo linear response theory
• Carried out equilibrium molecular dynamics simulations
• Applied two rigid TIP4P-like water models
• Demonstrated variations in thermal conductivity based on the water models used
• Provided quantifiable insights into water's thermal properties