Orientational pair correlation function of liquid water from a reverse Monte Carlo study

1996 ◽  
Vol 248 (1-2) ◽  
pp. 89-94 ◽  
Author(s):  
Hong Xu ◽  
M. Kotbi
1978 ◽  
Vol 33 (12) ◽  
pp. 1557-1561 ◽  
Author(s):  
B. Borštnik ◽  
A. Ažman

Abstract The structure of liquids at liquid-crystal and liquid-rigid wall interfaces was studied by the Monte Carlo method on systems consisting of either 128 Lennard-Jones atom s or 128 hard spheres. The resulting density profile can serve as a reference for the approximative methods based on the BGYB hierarchy of integral equations. The pair correlation function close to the rigid wall is found to deviate appreciably from the bulk liquid pair correlation function. The maxima and minima of g(r) are more pronounced in the first two layers of atom s close to the rigid wall.


1979 ◽  
Vol 34 (10) ◽  
pp. 1236-1238
Author(s):  
B. Borštnik ◽  
A. Ažman

Abstract A Monte Carlo simulation of the liquid-vapour interface near the triple point is reported. A monotonic density profile is obtained. In the entire interface the pair correlation function g(r) was found to be very close to the liquid bulk g(r), except for the low density region (ϱ(z)/(ϱliq ≦ 0.25 ) where information was inaccessible. The behaviour of the solution of the BGYB equation for the density profile is explored in the context of the new information concerning the pair correlation function in the interface.


The Monte Carlo method has been used to study a model system of 256 hard diatomic molecules, each consisting of two fused hard spheres of diameter σ with centres separated by reduced distance L = L/σ of 0.2, 0.4 and 0.6, at densities typical of the liquid state. The orientational structure of dense, hard diatomic fluids has been studied by calculating up to sixteen terms in the expansion of the total pair correlation function, g ( r 12 , ω 1 , ω 2 ), in spherical harmonics. The coefficients g u'm ( r 12) the series have been calculated as ensemble averages in the simulation. At short distances, the system exhibits a high degree of angular correlation, which increases with increasing density and elongation; however, this correlation is relatively short ranged at all densities and elongations, and in no case is there significant angular structure at distances greater than twice the major diameter of the molecule. In the nearest neighbour shell there is a strong preference for 'T-shaped’ pair orientations. At low elongations and densities the spherical harmonic coefficients are in close agreement with those predicted both by the ‘blip function’ theory and the solution of the Percus-Yevick equation for hard diatomics. The harmonic series for the total pair correlation function, is rapidly convergent at distances greater than L + σ , but slowly convergent at smaller distances. The results are suitable for use as a non-spherical reference system for perturbation calculations.


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