Transport Properties of Water-Triethylamine Fluid Mixtures Calculated Using Molecular Dynamics

A Damone and P Poesio, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 64, 3731-3741 (2019).

DOI: 10.1021/acs.jced.9b00150

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.

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