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Avendaño C, Gil-Villegas A, González-Tovar E. Computer simulation of charged hard spherocylinders. J Chem Phys. 2008;128(4):044506doi: 10.1063/1.2823736.
Avendaño, C., Gil-Villegas, A., & González-Tovar, E. (2008). Computer simulation of charged hard spherocylinders. The Journal of chemical physics, 128(4), 044506. https://doi.org/10.1063/1.2823736
Avendaño, Carlos, et al. "Computer simulation of charged hard spherocylinders." The Journal of chemical physics vol. 128,4 (2008): 044506. doi: https://doi.org/10.1063/1.2823736
Avendaño C, Gil-Villegas A, González-Tovar E. Computer simulation of charged hard spherocylinders. J Chem Phys. 2008 Jan 28;128(4):044506. doi: 10.1063/1.2823736. PMID: 18247968.
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J Chem Phys. 2008 Jan 28;128(4):044506. doi: 10.1063/1.2823736.

Computer simulation of charged hard spherocylinders.

The Journal of chemical physics

Carlos Avendaño, Alejandro Gil-Villegas, Enrique González-Tovar

Affiliations

  1. Facultad de Química, Universidad de Guanajuato, Noria Alta s/n, 36050 Guanajuato, Guanajuato, Mexico.

PMID: 18247968 DOI: 10.1063/1.2823736

Abstract

In this work we present a computer simulation study of charged hard spherocylinders of aspect ratio L/sigma=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.

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