Rintoul MD, Torquato S
Department of Civil Engineering and Operations Research, Princeton University, Princeton, New Jersey, 08540
J Colloid Interface Sci. 1997 Feb 15;186(2):467-76. doi: 10.1006/jcis.1996.4675.
To what extent can the structure of a disordered heterogeneous material be reconstructed using limited but essentially exact structural information about the original system? We formulate a methodology based on simulated annealing to reconstruct both equilibrium and non-equilibrium dispersions of particles based only on correlation functions which statistically characterize the system. To test this method, we reconstruct dispersions from the radial distribution function (RDF) associated with the original system. Other statistical correlation functions are evaluated to compare how well the reconstructed system matches the original system. We show that for low-density systems or high-density systems with little particle aggregation, our reconstruction from the RDF reproduces the system fairly well. However, for dense systems with extensive clustering, RDF information is somewhat inadequate in being able to reconstruct the original system. We also show that one can produce a system with an RDF that is similar to the reference system, but with appreciably different structure. Finally, system-size effects are analyzed analytically.
利用关于原始系统的有限但基本精确的结构信息，能在多大程度上重建无序多相材料的结构？我们制定了一种基于模拟退火的方法，仅根据对系统进行统计表征的关联函数来重建粒子的平衡和非平衡分散体。为了测试该方法，我们从与原始系统相关的径向分布函数（RDF）重建分散体。评估其他统计关联函数，以比较重建系统与原始系统的匹配程度。我们表明，对于低密度系统或几乎没有粒子聚集的高密度系统，我们从RDF进行的重建能较好地再现系统。然而，对于具有广泛聚类的密集系统，RDF信息在重建原始系统方面略显不足。我们还表明，可以生成一个具有与参考系统相似的RDF但结构明显不同的系统。最后，对系统尺寸效应进行了分析。
