10.1021/acs.jpcc.5b09537.s001
Michael
F. Harrach
Michael
F.
Harrach
Barbara Drossel
Barbara
Drossel
Wadim Winschel
Wadim
Winschel
Torsten Gutmann
Torsten
Gutmann
Gerd Buntkowsky
Gerd
Buntkowsky
Mixtures of Isobutyric Acid and Water Confined in
Cylindrical Silica Nanopores Revisited: A Combined Solid-State NMR
and Molecular Dynamics Simulation Study
American Chemical Society
2015
microphase separation
Water Confined
simulations show
Molecular Dynamics Simulation StudyThe phase behavior
isobutyric acid
water concentration increases
NMR spectroscopy
entropic contributions
combination
material
phase behavior
Cylindrical Silica Nanopores Revisited
pore wall
SBA
MD simulations
pore surface
2015-12-31 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Mixtures_of_Isobutyric_Acid_and_Water_Confined_in_Cylindrical_Silica_Nanopores_Revisited_A_Combined_Solid_State_NMR_and_Molecular_Dynamics_Simulation_Study/2093425
The phase behavior of a mixture of
isobutyric acid and water confined
in mesoporous SBA-15 silica material is studied by a combination of
solid-state NMR spectroscopy and molecular dynamics (MD) simulations.
The combination of these two techniques shows that the iBA-rich phase
is close to the pore wall and the water-rich phase is in the center
of the pores. The MD simulations reveal that this surprising phase
behavior is mainly the result of the minimization of the hydrogen-bonding
enthalpy. Moreover, the simulations show also that upon increasing
temperature the relative water concentration increases at the pore
surface, which is attributed to entropic contributions which lead
to a more thorough miscibility. These results solve a long-standing
problem of the microphase separation inside these materials.