This study investigates the efficiency and reliability of the modified Shardlow's (M-Shardlow) method for dissipative particle dynamics (DPD). We show that the M-Shardlow method in which for its construction, the second order velocity Verlet method in the Shardlows method to integrate the Hamiltonian part has been replaced by a symplectic fourth order method, improperly uses some parameters. %In other words, in this paper, it is shown that the initial M-Shardlow method employed some parameters improperly in the fourth order symplectic method that was used for the M-Shardlow method. By numerical experiments and computing, some important configurational quantities such as configurational temperature and radial distribution function (RDF), the M-Shardlow's method is compared with the Shardlow and ABOBA methods. These results indicate that the new method obtained in this way, even with the proper parameters is too costly in the sense of the CPU-time that is required per each step which makes it an inefficient DPD integrator. Besides, by a comparison of the radial distribution function of this method with Shardlow and ABOBA for large time increments, we can observe no considerable improvement in preserving the structure of the system by this new DPD solver.
翻译:本研究探讨了改进型Shardlow(M-Shardlow)方法在耗散粒子动力学(DPD)模拟中的效率与可靠性。我们证明,在M-Shardlow方法的构建过程中,虽然将Shardlow方法中用于哈密顿部分积分的二阶速度Verlet方法替换为四阶辛方法,但该方法存在参数使用不当的问题。通过数值实验计算构型温度与径向分布函数(RDF)等关键构型量,我们将M-Shardlow方法与原始Shardlow方法及ABOBA方法进行对比。结果表明:即使采用修正后的参数,这种新方法在单步计算所需的CPU时间成本方面仍然过高,导致其作为DPD积分器的效率低下。此外,通过对比该方法与Shardlow、ABOBA方法在大时间步长下的径向分布函数,可以观察到这种新型DPD求解器在保持系统结构方面并未产生显著改进。