Pôle Calcul Scientifique et Traitement des données, Université de Pau et des Pays de l'Adour, rue Jules Ferry, 64000 PAU, France.
J Chem Phys. 2012 Nov 28;137(20):204306. doi: 10.1063/1.4767528.
The zero-density shear viscosity of different types of short Lennard-Jones chains, up to the hexa-decamer, has been evaluated using a non-equilibrium molecular dynamics scheme. Simulations have been performed on chains of variable rigidities going from the fully flexible to the fully rigid chains. Very interestingly, it is found that there exists a universal relation (a power law) between the zero-density viscosity of the Lennard-Jones chains and their radius of gyration whatever the rigidity of the chain and for all tested temperatures (ranging from 2.5 to 6 in reduced units). Furthermore, for the studied range of temperature, it is shown that the zero-density viscosity of both fully flexible chains and fully rigid chains models can be obtained with an accuracy of a few percents knowing only the dimer viscosity and the length of the chain.
不同类型的短 Lennard-Jones 链(高达十六聚体)的零密度剪切黏度已使用非平衡分子动力学方案进行了评估。在从完全柔性到完全刚性链的各种不同刚性的链上进行了模拟。非常有趣的是,发现 Lennard-Jones 链的零密度黏度与其回转半径之间存在普遍关系(幂律关系),而与链的刚性无关,并且适用于所有测试温度(在 2.5 到 6 的缩减单位范围内)。此外,在所研究的温度范围内,表明仅通过二聚体黏度和链长,就可以以百分之几的精度获得完全柔性链和完全刚性链模型的零密度黏度。