Journal ArticleDOI
Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram
TLDR
In this article, the effect of the fluid-wall interaction energy on the shift of the freezing temperature and on the fluid structure is considered, using a novel approach to calculate the free energy surface based on Landau theory and order parameter formulation.Abstract:
We report molecular simulation studies of the freezing behavior of fluids in nano-porous media. The effect of confinement is to induce spatial constraints as well as energetic heterogeneity on the confined fluid, thereby altering the bulk phase behavior drastically. We consider the effect of the fluid-wall interaction energy on the shift of the freezing temperature and on the fluid structure, using a novel approach to calculate the free energy surface based on Landau theory and order parameter formulation. Corresponding states theory is then used to map out the global freezing behavior of a Lennard-Jones (LJ) fluid in model slit-shaped pores of varying fluid-wall interaction strengths. Using LJ parameters fitted to thermophysical property behavior, we predict the qualitative freezing behavior for a variety of fluids and nano-porous materials, based on a global freezing diagram. We have attempted to verify these predictions by comparing with experimental data for several systems, and show that in these cases, the experimental observations and the predictions are in agreement.read more
Citations
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Journal ArticleDOI
Ordered mesoporous silica material SBA-15: a broad-spectrum formulation platform for poorly soluble drugs
Michiel Van Speybroeck,Valéry Barillaro,Thao Do Thi,Randy Mellaerts,Johan A. Martens,Jan Van Humbeeck,Jan Vermant,Pieter Annaert,Guy Van den Mooter,Patrick Augustijns +9 more
TL;DR: The results of this study suggest that encapsulation in SBA-15 can be applied as a dissolution-enhancing formulation approach for a very wide variety of poorly soluble drugs.
Journal ArticleDOI
Solid-State NMR Study of Ibuprofen Confined in MCM-41 Material
Thierry Azaïs,Corine Tourné-Péteilh,Fabien Aussenac,Niki Baccile,Cristina Coelho,Jean-Marie Devoisselle,Florence Babonneau +6 more
TL;DR: Ibuprofen has been encapsulated in MCM-41 silica matrices with different pore diameters (35 and 116 A) and its behavior has been investigated by magic angle spinning (MAS) 1H, 13C, and 29Si solid-state NMR spectroscopy at ambient and low temperature as mentioned in this paper.
Journal ArticleDOI
Glass transition and layering effects in confined water: A computer simulation study
TL;DR: In this article, single particle dynamics of water confined in a nanopore is studied through computer-molecular dynamics, where the pore is modeled to represent the average properties of a pore of Vycor glass.
Journal ArticleDOI
Cyclohexane and Benzene Confined in MCM-41 and SBA-15: Confinement Effects on Freezing and Melting
TL;DR: In this article, the thermal properties of orientationally disordered crystal forming cyclohexane and benzene confined in highly ordered mesoporous materials MCM-41 and SBA-15 were investigated.
Journal ArticleDOI
Global phase diagrams for freezing in porous media
TL;DR: In this paper, the freezing/melting behavior of fluids of small molecules in pores of simple geometry can be understood in terms of two main parameters: the pore width H* and a parameter a that measures the ratio of the fluid-wall to the fluid's attractive interaction.
References
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Book
Molecular theory of gases and liquids
TL;DR: Molecular theory of gases and liquids as mentioned in this paper, molecular theory of gas and liquids, Molecular theory of liquid and gas, molecular theories of gases, and liquid theory of liquids, مرکز
Book
Principles of condensed matter physics
Paul Chaikin,Tom C. Lubensky +1 more
TL;DR: In this article, the authors present a generalization of the renormalization group of mean field theories, critical phenomena, and topological defects, including walls, kinks and solitons.
Journal ArticleDOI
The physical interaction of gases with crystalline solids: I. Gas-solid energies and properties of isolated adsorbed atoms☆
TL;DR: In this paper, the potential energy of a gas atom interacting with a solid having a surface made up of single type of exposed lattice plane can be expressed as a Fourier series in the position variables in the plane parallel to the surface.
Journal ArticleDOI
Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid
Glenn Torrie,John P. Valleau +1 more
TL;DR: In this paper, the free energy of a Lennard-Jones fluid in the liquid-vapour coexistence region was estimated by relating it to that of the inverse-twelve (soft sphere) fluid, which itself shows no condensation.