Department of Macromolecular Science and Engineering, Case Western Reserve University, 2100 Adelbert Rd., Cleveland, Ohio 44106-7202, USA.
J Chem Phys. 2011 Jul 28;135(4):044904. doi: 10.1063/1.3615504.
Dissipative particle dynamics (DPD) is a well-known simulation method for soft materials and has been applied to a variety of systems. However, doubts have been cast recently on its adequacy because of upper coarse-graining limitations, which could prevent the method from being applicable to the whole mesoscopic range. This paper proposes a modified coarse-grained level tunable DPD method and demonstrates its performance for linear polymeric systems. The method can reproduce both static and dynamic properties of entangled linear polymer systems well. Linear and non-linear viscoelastic properties were predicted and despite being a mesoscale technique, the code is able to capture the transition from the plateau regime to the terminal zone with decreasing angular frequency, the transition from the Rouse to the entangled regime with increasing molecular weight and the overshoots in both shear stress and normal-stress differences upon start-up of steady shear.
耗散粒子动力学（DPD）是一种用于软物质的著名模拟方法，已应用于各种系统。然而，由于粗粒化上限的限制，最近有人对其充分性提出了质疑，这可能会阻止该方法应用于整个介观范围。本文提出了一种改进的粗粒化可调 DP 方法，并证明了其在线性聚合物系统中的性能。该方法可以很好地再现缠结线性聚合物系统的静态和动态特性。预测了线性和非线性粘弹性特性，尽管这是一种介观技术，但该代码能够捕捉到随着角频率的降低，从平台区到末端区的转变，随着分子量的增加，从罗塞到缠结区的转变，以及在稳态剪切启动时剪切应力和法向应力差的过冲。
