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|Title:||Surface free energy of a hard-sphere fluid at curved walls: Deviations from morphometric thermodynamics.|
|Authors:||Davidchack, Ruslan L.|
Laird, Brian B.
|Citation:||Journal of Chemical Physics, 2018, 149, 174706|
|Abstract:||We report molecular-dynamics (MD) simulation results for the surface free energy of a hard-sphere fluid at cylindrical and spherical hard walls of different radii. The precision of the results is much higher than that in our previous study [B. B. Laird et al., Phys. Rev. E 86, 060602 (2012)], allowing us to estimate the size of deviations from the predictions of Morphometric Thermodynamics (MT). We compare our results to the analytical expressions for the surface energy as a function of wall radius R and fluid density derived from the White Bear II variant of the density functional theory, as well as to the leading terms of the virial expansion. For the cylindrical wall, we observe deviations from MT proportional to R-2 and R-3, which are consistent with the available virial expressions. For the spherical wall, while the precision is not sufficient to detect statistically significant deviations from MT, the MD results indicate the range of densities for which the truncated virial expansions are applicable.|
|Embargo on file until:||5-Nov-2019|
|Rights:||Copyright © 2018, AIP Publishing. Deposited with reference to the publisher’s open access archiving policy. (http://www.rioxx.net/licenses/all-rights-reserved)|
|Description:||See supplementary material for files containing the numerical data from the simulations for the surface free energy, γ, and excess volume, vex, for the hard-sphere fluid at both spherical and cylindrical curved walls. ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-149-035841|
The file associated with this record is under embargo until 12 months after publication, in accordance with the publisher's self-archiving policy. The full text may be available through the publisher links provided above.
|Appears in Collections:||Published Articles, Dept. of Mathematics|
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