Application of isotropic periodic sum method for 4-pentyl-4 '-cyanobiphenyl liquid crystal

作者：Nozawa Takuma; Takahashi Kazuaki Z^*; Kameoka Shun; Narumi Tetsu; Yasuoka Kenji

来源：Molecular Simulation, 2015, 41(10-12): 927-935.

DOI：10.1080/08927022.2014.998210

• long-range interaction
• molecular dynamics simulation
• liquid crystal
• isotropic periodic sum method

In future large-scale molecular dynamics (MD) simulations that will use parallel computing, the isotropic periodic sum (IPS) method is expected to effectively reduce the cost of interaction calculations while maintaining adequate accuracy. To assess the accuracy of this method in estimating low-charge-density polymer systems, we performed atomistic MD simulations of the bulk state of liquid crystal systems based on 4-pentyl-4 '-cyanobiphenyl (5CB). In conditions of 270 K <= T <= 320 K and a normal pressure, the temperature dependence of the density, potential energy and order parameter was estimated using the IPS and Ewald sum method. The results of the IPS method and Ewald sum were consistent within the range of error. In conditions close to the phase transition point, however, the averaged values of potential energy and order parameter had a small difference. We concluded that the fundamental physical properties for the bulk state of 5CB systems are determined reasonably by using the IPS method, at least in conditions that are not close to the phase transition point.

• 出版日期2015-8-13