Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 37(23), p. 21262-21271, 2021
DOI: 10.1039/d1cp02720d
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Molecular dynamics simulation of octacosane for phase diagrams and properties via the united-atom scheme
Journal article published in 2021 by
L. Dai 
,
P. P. Rutkevych,
S. Chakraborty,
G. Wu ,
J. Ye ,
Y. H. Lau,
H. Ramanarayan,
D. T. Wu
,
P. P. Rutkevych,
S. Chakraborty,
G. Wu ,
J. Ye ,
Y. H. Lau,
H. Ramanarayan,
D. T. Wu
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Abstract
We used the united-atom scheme to build three types of crystalline structures for octacosane (C28H58) and carried out molecular dynamics simulations to investigate their phase properties.