Computer simulation of charged hard spherocylinders | Zendy

Carlos Avendaño | Zendy; Alejandro GilVillegas | Zendy; Enrique GonzálezTovar | Zendy

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Computer simulation of charged hard spherocylinders

Author(s) -

Carlos Avendaño,

Alejandro GilVillegas,

Enrique GonzálezTovar

Publication year - 2008

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.2823736

Subject(s) - phase diagram , monte carlo method , statistical physics , ewald summation , thermodynamics , dipole , work (physics) , materials science , physics , phase (matter) , molecular dynamics , mathematics , quantum mechanics , statistics

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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