The knowledge of transport properties is crucial to design new devices in electronic and biotechnological industries. Due to the fast growth of the processor speed, molecular simulations have become a robust method to calculate the transport properties. In this work, we show numerical methods such as Green-Kubo formalism to estimate transport properties applied to real liquids. We focus on the study of shear viscosity and thermal conductivity of a water (H2O) and triethylamine (C6H15N) solution which has a potential application for heat exchange inside electronic circuits. The radial distribution function and hydrogen-bond analysis have been made at a broad range of temperatures and mole fractions using equilibrium molecular dynamics, and comparisons with experimental data in the literature have been reported.
Transport Properties of Water-Triethylamine Fluid Mixtures Calculated Using Molecular Dynamics
Damone A.;Poesio P.
2019-01-01
Abstract
The knowledge of transport properties is crucial to design new devices in electronic and biotechnological industries. Due to the fast growth of the processor speed, molecular simulations have become a robust method to calculate the transport properties. In this work, we show numerical methods such as Green-Kubo formalism to estimate transport properties applied to real liquids. We focus on the study of shear viscosity and thermal conductivity of a water (H2O) and triethylamine (C6H15N) solution which has a potential application for heat exchange inside electronic circuits. The radial distribution function and hydrogen-bond analysis have been made at a broad range of temperatures and mole fractions using equilibrium molecular dynamics, and comparisons with experimental data in the literature have been reported.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
