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Article Dans Une Revue Chemical Engineering Research and Design Année : 2014

Equilibrium, interfacial and transport properties of n-alkanes: Towards the simplest coarse grained molecular model

Résumé

In this work, using molecular dynamics simulations, we have investigated how simple could be a coarse grained molecular model yielding simultaneously equilibrium densities, surface tensions and transport properties of some n-alkanes (from methane to n-decane) along the vapour-liquid equilibrium curve. For that purpose, as an initial model, the fully flexible Lennard-Jones Chain (3 "molecular" parameters) model has been chosen. Using this simple molecular model, good results have been obtained on equilibrium properties of all tested n-alkanes despite a systematic slight overestimation of critical temperatures, critical pressures and surface tensions. In addition, concerning transport properties, good results have been obtained for methane and n-butane except for thermal conductivity in the gas state. For n-heptane and n-decane it has been found that thermal conductivity is systematically underestimated while viscosity is well estimated except at low temperatures. Concerning thermal conductivity, this misevaluation can be corrected if the zero-density thermal conductivity is known. Concerning shear viscosity, it is found that an additional "rigidity" fourth parameter is required to improve the results when dealing with the longest chains at the lowest temperatures. © 2014 The Institution of Chemical Engineers.
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Dates et versions

hal-01804440 , version 1 (14-01-2021)

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Guillaume Galliero. Equilibrium, interfacial and transport properties of n-alkanes: Towards the simplest coarse grained molecular model. Chemical Engineering Research and Design, 2014, 92 (12), pp.2031-2037. ⟨10.1016/j.cherd.2014.05.028⟩. ⟨hal-01804440⟩

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