Desgranges Caroline, Delhommelle Jerome
Department of Chemical Engineering, University of South Carolina, 301 Main Street, Columbia, South Carolina 29208, USA.
J Chem Phys. 2008 Feb 28;128(8):084506. doi: 10.1063/1.2829872.
We report on nonequilibrium molecular dynamics (NEMD) simulations results on the shear viscosity of liquid copper, modeled by a many-body embedded-atoms model potential. Because conventional NEMD methods are restricted to very high shear rates (at least of the order of 10(10) s(-1), that is several orders of magnitude larger than those accessible by experiment), previous work only provided access to the response of the fluid in the shear-thinning regime. Using the transient-time correlation function formalism, we show how NEMD simulations can be extended to study the rheological properties of liquid copper subjected to low, experimentally accessible, shear rates. Our results provide a full picture of the rheology of the system, in the Newtonian regime as well as in the shear-thinning regime.
我们报告了基于多体嵌入原子模型势对液态铜剪切粘度进行的非平衡分子动力学(NEMD)模拟结果。由于传统的NEMD方法仅限于非常高的剪切速率(至少为10(10) s(-1)量级,即比实验可达到的剪切速率大几个数量级),之前的工作仅能研究流体在剪切变稀区域的响应。利用瞬态时间关联函数形式,我们展示了如何扩展NEMD模拟来研究液态铜在低的、实验可达到的剪切速率下的流变性质。我们的结果给出了该系统在牛顿区以及剪切变稀区的完整流变学情况。