In' t Veld Pieter J, Horsch Mark A, Lechman Jeremy B, Grest Gary S
Polymer Research, BASF SE, 67056 Ludwigshafen, Germany.
J Chem Phys. 2008 Oct 28;129(16):164504. doi: 10.1063/1.2996513.
We present molecular dynamics simulations of the liquid-vapor phase coexistence of pure nanoparticle systems with three different model nanoparticle interactions. Our simulations show that the form of the interaction potential between nanoparticles strongly influences their coexistence behavior. For nanoparticles interacting with an integrated Lennard-Jones potential, the critical temperature and critical density increase with increasing particle size. In contrast, nanoparticles interacting via a Lennard-Jones potential shifted to the surface of the nanoparticle do not exhibit the expected size dependence of the phase diagram. For this model, the critical temperature decreases with increasing nanoparticle size. Similar results were observed for composite nanoparticles, with the interactions truncated at a finite distance.
我们展示了具有三种不同模型纳米颗粒相互作用的纯纳米颗粒系统液-气共存的分子动力学模拟。我们的模拟表明，纳米颗粒之间相互作用势的形式强烈影响它们的共存行为。对于与整合的 Lennard-Jones 势相互作用的纳米颗粒，临界温度和临界密度随颗粒尺寸增加而升高。相比之下，通过 Lennard-Jones 势相互作用且该势移至纳米颗粒表面的纳米颗粒，其相图未表现出预期的尺寸依赖性。对于该模型，临界温度随纳米颗粒尺寸增加而降低。对于相互作用在有限距离处截断的复合纳米颗粒，也观察到了类似结果。
