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).
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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