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|Title: ||Solubility of xenon in n-alkanes and cycloalkanes by computer simulation. Towards the perfect anaesthetic|
|Authors: ||Martins, Luís F. G.|
Carvalho, Alfredo J. P.
Filipe, Eduardo J. M.
Monte Carlo simulation
|Issue Date: ||18-Aug-2021|
|Citation: ||4. Luís F. G. Martins, Alfredo J. Palace Carvalho, Pedro Morgado, Eduardo J. M. Filipe, “Solubility of xenon in n-alkanes and cycloalkanes by computer simulation. Towards the perfect anaesthetic”, J. Mol. Liq., 2021, 340, 117272|
|Abstract: ||The solubility (Henry’s constant) of xenon in a series of n-alkanes (n-heptane, n-octane, n-nonane, ndodecane
and n-hexadecane) and in two cycloalkanes (cyclopentane and cyclohexane) has been obtained
by Monte Carlo computer simulations as a function of temperature, at a reference pressure of 100 kPa and
compared with experimental results from literature. The n-alkanes and cycloalkanes were modelled with
the united atom TraPPE force field, using optimized non-bonded parameters in a transferable fashion for
each solvent family. Standard enthalpies of solvation were calculated from the temperature dependence
of the Henry’s constants. Solute-solvent interaction energies were also estimated for all systems by
Molecular Dynamics. The agreement between the simulated Henry’s constants and experimental data
from the literature is excellent in all cases. For all systems involving n-alkanes, the temperature dependence
of the standard enthalpies of solvation displays a maximum at very similar reduced temperatures,
0.51 < TR < 0.55. These results confirm the behaviour previously observed experimentally for n-pentane
and n-hexane. Furthermore, the simulation results provide a large coherent set of data that allows
extending the analysis to a large number of longer n-alkanes, including those for which no experimental
data is available.
Structural details of the solutions were also studied calculating the radial distribution functions xenon/
CHn for all the systems at similar thermodynamic states. The results confirm the enrichment of methyl
groups within xenon’s first coordination sphere relatively to methylene groups. The effect is more pronounced
the longer the n-alkane chain.|
|Appears in Collections:||LAVQ-REQUIMTE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica|
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