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Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram
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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
Pore Size Dependence of Melting Point for Kr Confined in Crystalline Carbon Pores
Kunimitsu Morishige,Kouji Mikawa +1 more
TL;DR: In this paper, the pore-size dependence of the melting point for the Kr confined in the hexagonally shaped pores of turbostratic carbon, compared with the cylindrical pores of amorphous silica of comparable size, was examined by means of X-ray diffraction.
Journal ArticleDOI
Melting transition of Lennard-Jones fluid in cylindrical pores.
Chandan K. Das,Jayant K. Singh +1 more
TL;DR: The thermodynamic melting temperature, Tm, is found to oscillate for pore size, R < 8, which is in agreement with the behavior observed for the melting temperature in slit pores, but Tm for almost all pore sizes is less than the bulk case, contrary to the behavior seen for the slit pore.
Journal ArticleDOI
The self-referential method combined with thermodynamic integration
TL;DR: The self-referential method for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient.
Journal ArticleDOI
Melting of atomic solids: effect of range and softness of interaction potentials
TL;DR: In this article, the relationship between the behaviour at melting and the range and softness of interatomic potentials is explored using Monte Carlo simulations of bulk Morse and Lennard-Jones systems.
Journal ArticleDOI
Structure determination of molecular nanocomposites by combining pair distribution function analysis and solid-state NMR
El-Eulmi Bendeif,El-Eulmi Bendeif,Axel Gansmüller,Axel Gansmüller,Kuan-Ying Hsieh,Kuan-Ying Hsieh,Sebastian Pillet,Sebastian Pillet,Th. Woike,Mirijam Zobel,Reinhard B. Neder,Mohamed Bouazaoui,H. El Hamzaoui,Dominik Schaniel,Dominik Schaniel +14 more
TL;DR: In this article, the authors used X-ray total scattering coupled with atomic pair distribution function analysis (PDF) and solid-state NMR spectroscopy to characterise nanomaterials.
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.