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
More filters
Journal ArticleDOI
Molecular modeling of freezing of simple fluids confined within carbon nanotubes.
Francisco R. Hung,Benoit Coasne,Erik E. Santiso,Keith E. Gubbins,Flor R. Siperstein,Malgorzata Sliwinska-Bartkowiak +5 more
TL;DR: The simulations show evidence of a rich phase behavior in confinement; a number of phases, some of them inhomogeneous, were observed for the pore sizes considered and were found to be in good agreement with recent dielectric relaxation spectroscopy experiments for CCl(4) confined within multiwalled carbon nanotubes.
Journal ArticleDOI
Adsorption, structure and dynamics of benzene in ordered and disordered porous carbons
Benoit Coasne,Christiane Alba-Simionesco,Fabrice Audonnet,Fabrice Audonnet,Gilberte Dosseh,Keith E. Gubbins +5 more
TL;DR: The results above show that the adsorption, structure, and dynamics of benzene confined in disordered porous carbons cannot be described in simple terms using an ideal model such as the slit pore geometry.
Journal ArticleDOI
Effect of pressure on the freezing of pure fluids and mixtures confined in nanopores.
TL;DR: An extended version of this model is presented to confined systems for which an increase in the freezing temperature is observed, and it is shown that such a strong effect of pressure is not related to reduced compressibility within the pores.
Journal ArticleDOI
Freezing of argon in ordered and disordered porous carbon
TL;DR: In this paper, a molecular simulation study on the freezing of argon within two models of activated porous carbons is presented, where a regular slit-shaped nanopore is used to represent an ordered graphitic porous carbon with a single pore width.
Journal ArticleDOI
Under pressure: Quasi-high pressure effects in nanopores
TL;DR: In this article, the authors developed two models to study the pressure tensor of an argon nanophase confined in carbon micropores by molecular simulation, and showed that the in-pore tangential pressure is positive and on the order of 10 4 Â bar, while the normal pressure can be positive or negative depending on pore width, with a magnitude of ∼10 3 Âbar at ambient bulk pressure.
References
More filters
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.