|dc.contributor.author||Marshall, Bennett D.
Chapman, Walter G.
Marshall, Bennett D. and Chapman, Walter G.. "Three new branched chain equations of state based on Wertheim's perturbation theory." The Journal of Chemical Physics, 138, (2013) American Institute of Physics: 174109. http://dx.doi.org/10.1063/1.4803023.
In this work, we present three new branched chain equations of state (EOS) based on Wertheimﾒs
perturbation theory. The first represents a slightly approximate general branched chain solution of
Wertheimﾒs second order perturbation theory (TPT2) for athermal hard chains, and the second represents
the extension of first order perturbation theory with a dimer reference fluid (TPT1-D) to
branched athermal hard chain molecules. Each athermal branched chain EOS was shown to give improved
results over their linear counterparts when compared to simulation data for branched chain
molecules with the branched TPT1-D EOS being the most accurate. Further, it is shown that the
branched TPT1-D EOS can be extended to a LennardﾖJones dimer reference system to obtain an
equation of state for branched LennardﾖJones chains. The theory is shown to accurately predict
the change in phase diagram and vapor pressure which results from branching as compared to experimental
data for n-octane and corresponding branched isomers.
American Institute of Physics
Three new branched chain equations of state based on Wertheim's perturbation theory
The Journal of Chemical Physics
C-1241 (Welch Foundation)