Clayff Force Field Versus TIP3P Water Model in Molecular Simulations: Validation for Montmorillonite Clay Model

  • A. Lam Zeolite Engineering Laboratory, Institute of Material Science and Technology (IMRE), University of Havana, Havana, CP. 10400, Cuba
  • G. Rojas-Lorenzo Instituto Superior de Tecnologías y Ciencias Aplicadas, Universidad de La Habana, Ave. Salvador Allende y Luaces, Quinta de Los Molinos, Plaza, La Habana 10600, Cuba

Abstract

Molecular simulations have been useful tools in the research of the host-guest interactions in clays. It has been possible due to the implementation of appropriate force fields to simulate clays, as the CLAYFF. It uses the SPC potential to reproduce the water interactions. However, this is a limitation when combined with the most used organic force fields, AMBER and CHARMM, that use the TIP3P water potential. In the present paper, molecular dynamics simulations of the water-clay model system were done using a combination of CLAYFF with SPC and TIP3P water force fields in order to validate the use of TIP3P water model with the CLAYFF. The results show very good agreement between radial distribution functions and diffusion coefficients using both water potentials combined with CLAYFF. This fact opens the possibility of using this clay force field with the CHARMM and AMBER force fields.

Published
Dec 14, 2022
How to Cite
LAM, A.; ROJAS-LORENZO, G.. Clayff Force Field Versus TIP3P Water Model in Molecular Simulations: Validation for Montmorillonite Clay Model. Revista Cubana de Física, [S.l.], v. 39, n. 2, p. 85-89, dec. 2022. ISSN 2224-7939. Available at: <https://www.revistacubanadefisica.org/index.php/rcf/article/view/2022v39p085>. Date accessed: 01 feb. 2023.
Section
Original Articles