Journal ArticleDOI
Effects of confinement on freezing and melting.
Christiane Alba-Simionesco,Benoit Coasne,Gilberte Dosseh,G. Dudziak,Keith E. Gubbins,Ravi Radhakrishnan,Malgorzata Sliwinska-Bartkowiak +6 more
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Both simple and more complex adsorbates that are confined in various environments (slit or cylindrical pores and also disordered porous materials) are considered and how confinement affects the glass transition is addressed.Abstract:
We present a review of experimental, theoretical, and molecular simulation studies of confinement effects on freezing and melting We consider both simple and more complex adsorbates that are confined in various environments (slit or cylindrical pores and also disordered porous materials) The most commonly used molecular simulation, theoretical and experimental methods are first presented We also provide a brief description of the most widely used porous materials The current state of knowledge on the effects of confinement on structure and freezing temperature, and the appearance of new surface-driven and confinement-driven phases are then discussed We also address how confinement affects the glass transitionread more
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Kinetic Study of Trimerization of Monocyanate Ester in Nanopores
Yung P. Koh,Sindee L. Simon +1 more
TL;DR: A kinetic study of the trimerization of monocyanate ester both in the bulk and in the nanoconfinement of controlled pore glass is performed using differential scanning calorimetry.
Journal ArticleDOI
Glycerol confined in zeolitic imidazolate frameworks: The temperature-dependent cooperativity length scale of glassy freezing.
TL;DR: In this article, broadband dielectric spectroscopy was employed to study the molecular dynamics of the prototypical glass former glycerol confined in two microporous zeolitic imidazolate frameworks (ZIF-8 and ZIF-11) with well-defined pore diameters of 1.16 and 1.46 nm, respectively.
Journal ArticleDOI
Implication of Water Molecules at the Silica–Ibuprofen Interface in Silica-Based Drug Delivery Systems Obtained through Incipient Wetness Impregnation
Thierry Azaïs,Guillaume Laurent,Kuldeep Panesar,Andrei Nossov,Flavien Guenneau,Cristina Sanfeliu Cano,Corine Tourné-Péteilh,Jean-Marie Devoisselle,Florence Babonneau +8 more
TL;DR: In this paper, the authors demonstrate through variable temperature 1H MAS NMR experiments that this specific dynamical behavior is also related to a fast chemical exchange that takes place between protons of the COOH group of the organic molecule and protons from water molecules at the surface of the silica for materials obtained through incipient wetness impregnation.
Journal ArticleDOI
Molecular simulation of adsorption and intrusion in nanopores
TL;DR: In this paper, Monte Carlo simulations of the adsorption or intrusion in cylindrical silica nanopores are presented, where all the pores are opened at both ends towards an external bulk reservoir, so that they mimic real materials for which the confined fluid is always in contact with the external phase.
Journal ArticleDOI
Solid state NMR characterization of phenylphosphonic acid encapsulated in SBA-15 and aminopropyl-modified SBA-15
Daniela Aiello,Daniela Aiello,Nicolas Folliet,Guillaume Laurent,Flaviano Testa,Christel Gervais,Florence Babonneau,Thierry Azaïs +7 more
TL;DR: In this paper, the authors demonstrate that phenyl phosphonic acid can be efficiently loaded in mesoporous SBA-15 and aminopropyl-modified SBA powdered samples through the incipient wetness impregnation method.
References
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Helical microtubules of graphitic carbon
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
Equation of state calculations by fast computing machines
TL;DR: In this article, a modified Monte Carlo integration over configuration space is used to investigate the properties of a two-dimensional rigid-sphere system with a set of interacting individual molecules, and the results are compared to free volume equations of state and a four-term virial coefficient expansion.
Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.