Understanding ice and water film formation on soil particles by combining density functional theory and Casimir-Lifshitz forces

Thin films of ice and water on soil particles play crucial roles in environmental and technological processes. Understanding the fundamental physical mechanisms underlying their formation is essential for advancing scientific knowledge and engineering practices. Herein, we focus on the role of the Casimir-Lifshitz force, also referred to as dispersion force, in the formation and behavior of thin films of ice and water on soil particles at 273.16 K, arising from quantum fluctuations of the electromagnetic field and depending on the dielectric properties of interacting materials. We employ the first-principles density functional theory (DFT) to compute the dielectric functions for two model materials, CaCO3 and Al2O3, essential constituents in various soils. These dielectric functions are used with the Kramers-Kronig relationship and different extrapolations to calculate the frequency-dependent quantities required for determining forces and free energies. Moreover, we assess the accuracy of the optical data based on the DFT to model dispersion forces effectively, such as those between soil particles. Our findings reveal that moisture can accumulate into almost micron-sized water layers on the surface of calcite (soil) particles, significantly impacting the average dielectric properties of soil particles. This research highlights the relevance of DFT-based data for understanding thin film formation in soil particles and offers valuable insights for environmental and engineering applications ; The authors thank the “ENSEMBLE3 - Centre of Excellence for nanophotonics, advanced materials and novel crystal growth-based technologies” Project (Grant No. MAB/2020/14) carried out within the International Research Agendas Programme of the Foundation for Polish Science cofinanced by the European Union under the European Regional Development Fund and the European Union’s Horizon 2020 research and innovation programme Teaming for Excellence (Grant No. 857543) for support of this work. We acknowledge also the financial support ...