Surface active compounds are continually designed and formulated to advance a large number of modern applications. In the past, the key design principle was the amount of surfactants adsorbed on a surface, because most attention was on changing the substrate wettability. As technology progresses, this is no longer sufficient, and the community is interested in preparing uniform surfactant films on a variety of substrates, typically characterised by surface roughness, both geometric and chemical. Much of our understanding on surfactant films is due to advanced experimental techniques that function best on chemically homogeneous atomically smooth surfaces. Simulations studies have also been conducted on similar substrates, often achieving results in apparent agreement with experimental observations. However, mounting evidence suggests that surface heterogeneity strongly affects the properties of adsorbed surfactant aggregates. To probe using computational approaches systems relevant for experimental investigations, one requires a combination of atomistic and coarse-grained approaches, both implemented using advanced algorithms. We discuss here a few possible approaches that could be used to study surfactant films adsorbed on heterogeneous surfaces, and how they could be combined with experimental investigations. Some recent trends that attempt to predict surfactant performance are also briefly highlighted.

不断设计和配制表面活性化合物，以促进大量现代应用。过去，关键的设计原理是表面吸附的表面活性剂的量，因为大多数注意力都集中在改变基材的润湿性上。随着技术的发展，这已不再足够，并且社区对在各种基材上制备均一的表面活性剂薄膜感兴趣，通常以几何和化学的表面粗糙度为特征。我们对表面活性剂膜的大部分理解是由于先进的实验技术在化学均质的原子光滑表面上发挥最佳作用。在相似的基材上也进行了模拟研究，通常获得与实验观察结果明显一致的结果。然而，越来越多的证据表明，表面异质性强烈影响吸附的表面活性剂聚集体的性能。为了使用与实验研究相关的计算方法系统进行探测，需要结合原子方法和粗粒度方法，这两种方法均使用高级算法来实现。我们在这里讨论了几种可用于研究吸附在异质表面上的表面活性剂膜的方法，以及如何将它们与实验研究结合起来。还简要强调了一些试图预测表面活性剂性能的最新趋势。两者均使用高级算法实现。我们在这里讨论了几种可用于研究吸附在异质表面上的表面活性剂膜的方法，以及如何将它们与实验研究相结合。还简要强调了一些试图预测表面活性剂性能的最新趋势。两者均使用高级算法实现。我们在这里讨论了几种可用于研究吸附在异质表面上的表面活性剂膜的方法，以及如何将它们与实验研究相结合。还简要强调了一些试图预测表面活性剂性能的最新趋势。