Modeling of interaction properties of surfaces of phyllosilicates: A theoretical forecast of adsorption isotherms of noble gases at the talc surface

✍ Scribed by L. Turi Nagy; D. Tunega; M. Liška

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 532 KB
• Volume: 57
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)57:5<843::aid-qua3>3.0.co;2-y

✦ Synopsis

The electrostatic potential and the intensity of the electric field above the isolated layer of the phyllosilicate mineral talc (layer group symmetry C2/rn) were computed using the semiempirical IN DO/^ method. The electrostatic potential V , and the intensity of electric field ic above the surface of semi-infinite crystal were obtained as the sum of the contributions of the infinite number of individual layers. The interaction energy U,,, between a noble gas atom and the talc crystal was computed as (a) a pure Lennard-Jones energy ULJ and (b) the sum of UL1 and interaction energy with induced dipole moment: UInd = a1iI2, where a is the dipole polarizability of the noble gas atom. The one-particle configurational integral was calculated within the classical mechanics limit. Both the free and adsorbed gas phases were assumed to be ideal. The obtained results demonstrate that in the case of uncharged and nonpolar adsorbate and an uncharged surface the electrostatic part of the interaction energy should be included in the total interaction energy.