GPU加速离散元方法（DEM）分子动力学在守恒、刻面粒子模拟中的应用
GPU Accelerated Discrete Element Method (DEM) Molecular Dynamics for Conservative, Faceted Particle Simulations
摘要：
刻面形状，如多面体，通常存在于纳米级、胶体和颗粒状颗粒的系统中。许多有趣的物理现象，如晶体成核和生长，空位运动和玻璃态动力学是具有挑战性的模型在这些系统中，因为它们需要在单个粒子水平上的详细的动力学信息。在颗粒材料领域，离散元法已被广泛用于模拟重力和摩擦作用下的各向异性颗粒系统。我们提供了一个实现这种方法的目的是模拟硬，多面纳米粒子，与保守的Weeks-Chandler-Andersen（WCA）粒子间的潜力，耦合到热力学合奏。这种方法是经典分子动力学的自然延伸，并使严格的热力学计算的刻面粒子。
英文摘要：
Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging to model in these systems because they require detailed dynamical information at the individual particle level. Within the granular materials community the Discrete Element Method has been used extensively to model systems of anisotropic particles under gravity, with friction. We provide an implementation of this method intended for simulation of hard, faceted nanoparticles, with a conservative Weeks-Chandler-Andersen (WCA) interparticle potential, coupled to a thermodynamic ensemble. This method is a natural extension of classical molecular dynamics and enables rigorous thermodynamic calculations for faceted particles.
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