Jump to main content
Jump to site search


Structure and adhesion energy of the (10.4) calcite/(001) ice Ih and (210) baryte/(001) ice Ih interfaces

Author affiliations

Abstract

In this contribution we performed ab initio quantum-mechanical calculations to determine the equilibrium structures and specific adhesion energies (β) at 0 K of (10.4)-calcite/(001)-ice Ih and (210)-baryte/(001)-ice Ih interfaces: calcite (Cal), CaCO3 and baryte (Brt), BaSO4. Successively, by means of the calculated adhesion energies and some approximations, the specific interface energy (γ) at 273.15 K of both interfaces was estimated and compared, in the case of calcite, with the (10.4)-calcite/water interface energy at the same temperature. Moreover, we made some general considerations on the role of enthalpy and entropy to explain the hydrophilicity and hydrophobicity of the crystal surfaces. We found that ice is strongly bound to the (10.4)Cal and (210)Brt surfaces, with their adhesion energies being not negligible: βCal/Ice(10.4)/(001) = 0.240 and βBrt/Ice(210)/(001) = 0.336 J m−2. Moreover, we found that the interface energy at 273.15 K of the (10.4)Cal/(001)Ice system, γCal/Ice(10.4)/(001), is 0.333 J m−2, significantly lower than the interface energy of the (10.4)Cal/water system (γCal/W(10.4) = 0.412 J m−2) at the same temperature; the interface energy at 273.15 K of the (210)Brt/(001)Ice system, γBrt/Ice(210)/(001), goes down to 0.117 J m−2, a value extremely lower than that obtained for the (10.4)Cal/(001)Ice interface.

Graphical abstract: Structure and adhesion energy of the (10.4) calcite/(001) ice Ih and (210) baryte/(001) ice Ih interfaces

Back to tab navigation

Supplementary files

Publication details

The article was received on 11 Mar 2019, accepted on 05 Apr 2019 and first published on 05 Apr 2019


Article type: Paper
DOI: 10.1039/C9CE00355J
Citation: CrystEngComm, 2019, Advance Article

  •   Request permissions

    Structure and adhesion energy of the (10.4) calcite/(001) ice Ih and (210) baryte/(001) ice Ih interfaces

    B. Erica, B. Marco and A. Dino, CrystEngComm, 2019, Advance Article , DOI: 10.1039/C9CE00355J

Search articles by author

Spotlight

Advertisements