Surface tension data of n-propane, n-octane and n-dodecane from nucleation simulations

Zamantha Nadir Z. Martin; Imee Su Martinez; Ricky B. Nellas

doi:10.1080/16000889.2018.1463807

Surface tension data of n-propane, n-octane and n-dodecane from nucleation simulations

Tellus B: Chemical and Physical Meteorology

Volume 70 (2018): Issue 1

By: Zamantha Nadir Z. Martin, Imee Su Martinez and Ricky B. Nellas

Open Access

|Jan 2018

Abstract

The Classical Nucleation Theory (CNT) has been a dominant model in understanding the self-assembly of new thermodynamic phases. CNT provides significant explanations to processes such as aerosol formation and cloud condensation. In this work, we generated the nucleation free energy profiles of normal alkanes (n-propane, n-octane and n-dodecane) at five different temperatures using the grand-canonical version of the nucleation algorithm. From these free energy profiles, characteristic Ω(≡σ/ρ^2/3) values were obtained. Using the density, ρ values from United-Atom Transferable Potentials for Phase Equilibria (TraPPE-UA) force field and the obtained Ω values, we calculated the corresponding surface tension, σ values of these n-alkane systems at different temperatures. Values obtained are within reasonable agreement with experimental data.

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Articles in this issue

DOI: https://doi.org/10.1080/16000889.2018.1463807 | Journal eISSN: 1600-0889

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Language: English

Page range: 1463807 - 1463807

Submitted on: Aug 31, 2017

Accepted on: Mar 13, 2018

Published on: Jan 1, 2018

Published by: Stockholm University Press

In partnership with: Paradigm Publishing Services

Keywords:

nucleation,

AVUS,

omega,

surface tension,

phase transition

© 2018 Zamantha Nadir Z. Martin, Imee Su Martinez, Ricky B. Nellas, published by Stockholm University Press
This work is licensed under the Creative Commons Attribution 4.0 License.

Volume 70 (2018): Issue 1