Liu Jiwen, Wilding Nigel B, Luijten Erik
Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Phys Rev Lett. 2006 Sep 15;97(11):115705. doi: 10.1103/PhysRevLett.97.115705. Epub 2006 Sep 14.
We present a novel method for the accurate numerical determination of the phase behavior of fluid mixtures having large particle-size asymmetries. By incorporating the recently developed geometric cluster algorithm within a restricted Gibbs ensemble, we are able to probe directly the density and concentration fluctuations that drive phase transitions, but that are inaccessible to conventional simulation algorithms. We develop a finite-size scaling theory that relates these density fluctuations to those of the grand-canonical ensemble, thereby enabling accurate location of critical points and coexistence curves of multicomponent fluids. Several illustrative examples are presented.
我们提出了一种新颖的方法，用于精确数值确定具有大粒径不对称性的流体混合物的相行为。通过将最近开发的几何团簇算法纳入受限吉布斯系综，我们能够直接探测驱动相变的密度和浓度涨落，而这些涨落是传统模拟算法无法获取的。我们发展了一种有限尺寸标度理论，将这些密度涨落与巨正则系综的密度涨落联系起来，从而能够精确确定多组分流体的临界点和共存曲线。给出了几个示例。
