abstract

• In this work we present a computer simulation study of charged hard spherocylinders of aspect ratio L=5, using NVT and NPT Monte Carlo methods. Coulombic interactions are handled using the Wolf method [D. Wolf, P. Keblinski, S. R. Phillpot, and J. Eggebrecht, J. Chem. Phys. 110, 8254 (1999)]. Thermodynamic and structural properties are in excellent agreement with the results obtained with the standard Ewald summation method. A partial prediction of the corresponding phase diagram is obtained by studying two isotherms of this system. The stability of the liquid crystalline phases is examined and compared with the phase diagrams of neutral hard spherocylinders and dipolar hard spherocylinders. © 2008 American Institute of Physics.

authors

• Avendaño C.
• Gil-Villegas A.
• González Tovar Enrique

publication date

• 2008-01-01

funding provided via

• Consejo Nacional de Ciencia y Tecnología, CONACYT: 2007-61418  Grant

published in

• Journal of Chemical Physics  Journal

keywords

• Computer simulation; Coulomb interactions; Liquid crystals; Phase diagrams; Structural properties; Thermodynamics; Charged hard spherocylinders; Dipolar hard spherocylinders; Ewald summation methods; Aspect ratio

Digital Object Identifier (DOI)

• 10.1063/1.2823736

start page

end page

volume

• 128

issue

• 4