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SSOZ-HNC AND SSOZ-PY INTEGRAL-EQUATION STUDIES OF THE STRUCTURE OF 3-SITE POLAR FLUIDS

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Title SSOZ-HNC AND SSOZ-PY INTEGRAL-EQUATION STUDIES OF THE STRUCTURE OF 3-SITE POLAR FLUIDS
 
Creator MADHUSOODANAN, M
BABU, CS
TEMBE, BL
 
Subject liquid carbon-disulfide
extended rism equation
x-ray-diffraction
molecular liquids
computer-simulation
n-butane
acetonitrile
model
tetrachloride
diselenide
site-site ornstein-zernike (ssoz) equation
site-site distribution functions
percus-yevick (py) and hypernetted chain (hnc) closures
structure factors
 
Description Structure factors and site-site distribution functions for models of liquid carbon disulphide (CS2) and acetonitrile (CH3CN) are obtained by using the site-site Ornstein-Zernike (SSOZ) integral equation with the Percus-Yevick (PY) and the hypernetted chain (HNC) closures. The calculated structure factors are found to be in good agreement with the neutron and X-ray diffraction data as well as with the simulation data. The site charges have a significant effect on the distribution functions but not on the structure factors of both the systems. There is very good qualitative agreement between the calculated distribution functions and the results from computer simulations. Distinctive shoulders found in the simulation results for the first peaks of the C-N and CH3-CH3 distribution functions are enhanced in the calculations using the integral equations.
 
Publisher INDIAN ACADEMY SCIENCES
 
Date 2011-08-02T07:46:33Z
2011-12-26T12:53:46Z
2011-12-27T05:40:47Z
2011-08-02T07:46:33Z
2011-12-26T12:53:46Z
2011-12-27T05:40:47Z
1993
 
Type Article
 
Identifier PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES, 105(1), 31-45
0253-4134
http://dspace.library.iitb.ac.in/xmlui/handle/10054/8714
http://hdl.handle.net/10054/8714
 
Language en