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Predicting physical properties of alkanes with neural networks

Accepted version
Peer-reviewed

Type

Article

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Authors

Conduit, G 

Abstract

We train artificial neural networks to predict the physical properties of linear, single branched, and double branched alkanes. These neural networks can be trained from fragmented data, which enables us to use physical property information as inputs and exploit property-property correlations to improve the quality of our predictions. We characterize every alkane uniquely using a set of five chemical descriptors. We establish correlations between branching and the boiling point, heat capacity, and vapor pressure as a function of temperature. We establish how the symmetry affects the melting point and identify erroneous data entries in the flash point of linear alkanes. Finally, we exploit the temperature and pressure dependence of shear viscosity and density in order to model the kinematic viscosity of linear alkanes. The accuracy of the neural network models compares favorably to the accuracy of several physico-chemical/thermodynamic methods.

Description

Keywords

physics.comp-ph, physics.comp-ph, physics.chem-ph, physics.data-an

Journal Title

Fluid Phase Equilibria

Conference Name

Journal ISSN

0378-3812

Volume Title

501

Publisher

Elsevier BV
Sponsorship
The Royal Society (uf130122)
Royal Society (RGF/EA/180034)
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