![]() ![]() ![]() It demonstrates the growing demand for the use of MD simulation for the fundamental understandings in the coating field. This improved understanding shall ensure to eliminate the demerits associated with existing manufacturing technologies.Graphical abstract Overall, this review brings together and highlights the significant advancements that aid in an improved understanding of wettability to enable early-stage researchers to prudently plan, simulate and design novel self-clean coating materials by overcoming limitations related to atomistic/mesoscopic simulations. Finally, perspectives on theoretical modelling and simulations in the fields of wettability estimation are presented in the section of concluding remarks and outlook. Recent advancements in construction of different water models, their meticulous simulation, and the application of advanced computational tools have increasingly prompted to realize more realistic substrate-fluid models (polymer-water droplet) deeply. In particular, authors focus on literature wherein wetting by water droplets, parameters that influence the wetting characteristics, different contact angle (CA) measurement techniques, and wetting of different polymeric materials have been addressed. In this review, the previously attempted theoretical and computational studies employing different polymeric materials are revealed. Computational modelling and simulations play a significant role to gain an in-depth knowledge of wettability phenomena. An accurate control in designing novel self-clean coating material requires a profound understanding of importance of low surface energy materials and surface topography. Wetting phenomena are ubiquitous in nature and technology. ![]()
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