Equation of state for the Lennard-Jones fluid

Correlation between phase behaviors of a Lennard-Jones fluid in and outside a pore is examined over wide thermodynamic conditions by grand canonical Monte Carlo simulations. A pressure tensor component of the confined fluid, a variable controllable in simulation but usually uncontrollable in experiment, is related with the pressure of a bulk homogeneous system in equilibrium with the confined system. Effects of the pore dimensionality, size, and attractive potential on the correlations between thermodynamic properties of the confined and bulk systems are clarified. A fluid-wall interfacial tension defined as an excess grand potential is evaluated as a function of the pore size. It is found that the tension decreases linearly with the inverse of the pore diameter or width.

Section: Systems and Simulation Methodssupporting

confidence: 64%

Section: Effect Of the Pore Size On The Interfacial Tensionmentioning

confidence: 99%

Phase equilibria and interfacial tension of fluids confined in narrow pores

Hamada

Koga

Tanaka

2007

“…The guest species at a given chemical potential is in equilibrium with that inside the composite nanotube in GCMC simulation. Since the equation of state for LJ uid is well established 15 , it is straightforward to express the chemical potential as a function of pressure. The periodic boundary condition is applied in the axial direction of the tubule length L, which is xed to 11.16 nm containing 320 water molecules with the neighboring distance of 0.279 nm.…”

Section: Iimodel and Methodsmentioning

confidence: 99%

Formation of ice nanotube with hydrophobic guests inside carbon nanotube

Tanaka

Koga

2005

ABSTRACT]A composite ice nanotube inside a carbon nanotube has been explored by molecular dynamics and grandcanonical Monte Carlo simulations. It is made from an octagonal ice nanotube whose hollow space contains hydrophobic guest molecules such as neon, argon, and methane. It is shown that the attractive interaction of the guest molecules stabilizes the ice nanotube. The guest occupancy of the hollow s p a c e is calculated by the same method as applied to clathrate hydrates.2

“…The adhesive contributions are for this model. Even the popular modified Benedict-WebbRubin ͑mBWR͒ equation, 33 which employs 33 adjustable parameters and has been successfully fitted to the LennardJones fluid equation of state, 34 is unsatisfactory as it stands: the terms containing fractional powers of temperature are redundant in the light of Eqs. ͑28͒ and ͑29͒, and its high temperature limit is not flexible enough to reproduce Eq.…”

Section: ͑26͒mentioning

confidence: 99%

Phase diagram of the adhesive hard sphere fluid

Miller¹,

Frenkel

2004

145

185

The phase behavior of the Baxter adhesive hard sphere fluid has been determined using specialized Monte Carlo simulations. We give a detailed account of the techniques used and present data for the fluid-fluid coexistence curve as well as parametrized fits for the supercritical equation of state and the percolation threshold. These properties are compared with the existing results of Percus-Yevick theory for this system.