Soddemann Thomas, Dünweg Burkhard, Kremer Kurt
Max Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany.
Phys Rev E Stat Nonlin Soft Matter Phys. 2003 Oct;68(4 Pt 2):046702. doi: 10.1103/PhysRevE.68.046702. Epub 2003 Oct 8.
We discuss dissipative particle dynamics as a thermostat to molecular dynamics, and highlight some of its virtues: (i) universal applicability irrespective of the interatomic potential; (ii) correct and unscreened reproduction of hydrodynamic correlations; (iii) stabilization of the numerical integration of the equations of motion; and (iv) the avoidance of a profile bias in boundary-driven nonequilibrium simulations of shear flow. Numerical results on a repulsive Lennard-Jones fluid illustrate our arguments.
我们讨论了耗散粒子动力学作为分子动力学的一种恒温器,并强调了它的一些优点:(i)普遍适用性,与原子间势无关;(ii)对流体动力学相关性的正确且未屏蔽的再现;(iii)运动方程数值积分的稳定性;以及(iv)在边界驱动的剪切流非平衡模拟中避免剖面偏差。对排斥性 Lennard-Jones 流体的数值结果说明了我们的论点。