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Understanding ice and water film formation on soil particles by combining density functional theory and Casimir-Lifshitz forces
Centre of Excellence ENSEMBLE3 Sp. z o. o., Wolczynska Str. 133, 01-919 Warsaw, Poland.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0003-2076-7228
Departamento de Física de Materiales and Instituto de Materiales Nicolás Cabrera, Universidad Autónoma de Madrid, 28049 Madrid, Spain; Present address: Instituto de Ciencia de Materiales de Madrid, ICMM-CSIC, C/Sor Juana Inés de la Cruz, 3, 28049 Madrid, Spain.
Departamento de Física de la Materia Condensada, ICMSE-CSIC, Universidad de Sevilla, Apdo. 1065, Sevilla, Spain; European Laboratory for Non-Linear Spectroscopy (LENS), Via Nello Carrara 1, Sesto F.no 50019, Italy.
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2023 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 108, no 12, article id 125434Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2023. Vol. 108, no 12, article id 125434
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-339052DOI: 10.1103/PhysRevB.108.125434Scopus ID: 2-s2.0-85174537213OAI: oai:DiVA.org:kth-339052DiVA, id: diva2:1815208
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QC 20231128

Available from: 2023-11-28 Created: 2023-11-28 Last updated: 2024-02-29Bibliographically approved

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Kuthe, SudhanshuGlaser, BjörnPersson, Clas

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