Papers by Simona Quartieri
Angewandte Chemie International Edition, 2017
Turning disorder into organization is a key issue in science. By making use of X-ray powder diffr... more Turning disorder into organization is a key issue in science. By making use of X-ray powder diffraction and modeling studies, we show herein that high pressures in combination with the shape and space constraints of the hydrophobic all-silica zeolite ferrierite separate an ethanol–water liquid mixture into ethanol dimer wires and water tetramer squares. The confined supramolecular blocks alternate in a binary two-dimensional (2D) architecture that remains stable upon complete pressure release. These results support the combined use of high pressures and porous networks as a viable strategy for driving the organization of molecules or nano-objects towards complex, pre-defined patterns relevant for the realization of novel functional nanocomposites.
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European Journal of Mineralogy, 2011
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Physics and Chemistry of Minerals, 1995
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Acta Crystallographica Section A Foundations of Crystallography, 2011
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Mineralogical Magazine, 1993
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Acta Crystallographica Section A Foundations and Advances, 2015
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The Journal of Physical Chemistry, Feb 6, 1992
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The Journal of Physical Chemistry, 1988
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European Journal of Mineralogy, 2000
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Http Dx Doi Org 10 1080 0140528830050407, Feb 25, 2007
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Journal of Molecular Structure THEOCHEM
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ABSTRACT
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Tetrahedron
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Papers by Simona Quartieri
synchrotron X-ray powder diffraction and ab initio molecular dynamics. The experimental cell parameters
were refined up to 9 GPa, at which pressure we found reductions of 4.5, 4.5, 6.3, and 15%
in a, b, c, and V, respectively. Minor variations were observed for the cell angles. Complete X-ray
amorphization is not achieved in the investigated P range, moreover the P-induced effects on the
bikitaite structure are completely reversible. Because it was possible to extract only the cell parameters
from the powder patterns, the atomic coordinates at 5.7 and 9.0 GPa were obtained by means of
Car-Parrinello simulations using the unit-cell parameters experimentally determined at these pressures.
Analysis of the computational results for increasing pressures showed that the volume contraction
is essentially due to rotations of the tetrahedra; the 8-ring channels become more circular;
the pyroxene chain becomes more corrugated in the b-c plane; and the mean Li-O bond distances and
coordination polyhedral volumes decrease with increasing pressure without significant distortion of
the internal angles. The peculiar aspect of the bikitaite structure, i.e., the presence in the channels of
a “floating” one-dimensional water chain, is only partially maintained at high pressure; the compression
brings framework O atoms close enough to water hydrogen atoms to allow the formation of
host-guest hydrogen bonds, without, however, destroying the one-dimensional chain.