Journal ArticleDOI
Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram
Reads0
Chats0
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
Mesoscopic modeling of structural and thermodynamic properties of fluids confined by rough surfaces.
TL;DR: The interfacial and structural properties of fluids confined by surfaces of different geometries are studied at the mesoscopic scale using dissipative particle dynamics simulations in the grand canonical ensemble and it is found that a structural order-disorder phase transition occurs as the degree of surface roughness increases.
Posted Content
The Behavior of Benzene Confined in Single Wall Carbon Nanotube
TL;DR: In this paper, the molecular dynamics study of benzene molecules confined into a single wall carbon nanotube is presented, where the local structure and orientational ordering of the molecules are investigated, and it is shown that the molecules mostly group in the middle distance from the axe of the tube to the wall.
Journal ArticleDOI
Adsorption in cylindrical pores: Mixed lattice-site/off-site Monte Carlo simulations in pores with heterogeneous wall structure
TL;DR: In this paper, the authors present results of grand canonical Monte Carlo simulations of adsorption in cylindrical silica pores with rough surface modeled by lattice-site approach.
Journal ArticleDOI
Effect of confinement on the solid-liquid coexistence of Lennard-Jones fluid.
Chandan K. Das,Jayant K. Singh +1 more
TL;DR: The solid-liquid coexistence of a Lennard-Jones fluid confined in slit pores of variable pore size, H, is studied using molecular dynamics simulations and thermodynamic melting temperature is found to oscillate with wall separation, in agreement with the behavior seen for kinetic melting temperature evaluated in an earlier study.
Journal ArticleDOI
Influence of surface commensurability on the structure and relaxation dynamics of a confined monatomic fluid.
TL;DR: This study reveals that a single-component Lennard-Jones fluid can display, without supercooling, complex relaxation dynamics with signatures of a fluid approaching a glass transition upon confinement at constant temperature.
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.