Molecular Dynamics Simulation of Octacosane for Phase Diagrams and
Properties via United Atom Scheme
Abstract
We used united atom scheme to build three types of crystalline
structures for octacosane (C28H58) and carried out molecular dynamic
simulations to investigate their properties. By gradual heating the
three polymorphs, we successfully reproduced the sequence of
experimentally reported crystalline phase, intermediate rotator phase
and liquid phase. The obtained structural properties of the phases, such
as molecule chain morphology, density, chain tilt angle, cell
anisotropy. We revealed three mechanisms which well described the
kinetic deformation and expansion during the annealing process.
Furthermore, our model successfully predicted the melting temperature
and the heat of fusion. We also reproduced characteristics of the
rotator phases and the liquid phase, indicating the transferability of
the united atom scheme among different condensed phases of octacosane.
Our methodology represents an effective and efficient means of numerical
study for octacosane and may have implication for other members of the
n-alkane family.