Extended rotational diffusion and orientational relaxation of symmetric top molecules in a strong dc electric field: Second-rank orientational correlation functions

2004 ◽  
Vol 120 (10) ◽  
pp. 4852-4859 ◽  
Author(s):  
S. V. Titov ◽  
P. M. Déjardin ◽  
Yu. P. Kalmykov
Keyword(s):  
Electric Field ◽  
Correlation Functions ◽  
Rotational Diffusion ◽  
Orientational Relaxation ◽  
Dc Electric Field ◽  
Symmetric Top Molecules ◽  
Orientational Correlation ◽  
Orientational Correlation Functions

Correlation Functions in the Isotropic Phase of Nematics

1984 ◽  
Vol 39 (6) ◽  
pp. 537-541
Author(s):  
E. Govers ◽  
G. Vertogen
Keyword(s):  
Free Energy ◽  
Energy Density ◽  
Correlation Functions ◽  
Free Energy Density ◽  
Isotropic Phase ◽  
Orientational Correlation ◽  
Orientational Correlation Functions

The orientational correlation functions in the isotropic phase of nematics are calculated starting from the expression of De Gennes for the free energy density of this phase.

On the orientational correlations in the supercooled chloride lithium aqueous solution using the hybrid reverse Monte Carlo simulation

2021 ◽  
pp. 2250021
Author(s):  
Zahira Kachour ◽  
Mohammed Habchi ◽  
Sidi Mohammed Mesli ◽  
Mohammed Ziane ◽  
Mohammed Kotbi
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo ◽  
Water Molecule ◽  
Correlation Functions ◽  
Pair Correlation ◽  
Water Molecules ◽  
Reverse Monte Carlo ◽  
Hydration Shells ◽  
Orientational Correlation ◽  
Orientational Correlation Functions

Employing the Hybrid Reverse Monte Carlo (HRMC) simulation, we compute, using the obtained three-dimensional configurations, the orientational correlations of water molecules in the supercooled 9.26 molal LiCl aqueous solution. This study aims to add relevant structural properties to those obtained in our latest studies and further support our findings. The Li/Cl pair ions hydration shells and the water molecules distribution studied using the Radial Pair Distribution Functions (RPDF), ([Formula: see text]) and ([Formula: see text]) are further described using the Orientational Pair Correlation Functions (OPCF), [Formula: see text] which describes the probability of a water molecule oriented by the Euler angles [Formula: see text], being located at the position [Formula: see text], with respect to another water molecule oriented [Formula: see text] placed at the origin. The high dimensionality of the orientational correlation functions has not presented a calculation disability, as known with several simulations, in the face of the efficiency of the HRMC and the water–water orientational correlation functions showed the dominant impact of ions on the water molecular dipole orientations within the hydration shells and in the hydrogen bonded molecules network.

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