Abstract
This paper presents molecular dynamics simulations of methanoic acid and methylamine molecules interacting with various calcite and magnesite surfaces in aqueous conditions. A new set of potentials for the interaction of nitrogen atoms with mineral surfaces is fitted and tested using ab initio methods. The results show that methanoic acid adsorption is stronger than methylamine adsorption onto calcite and magnesite surfaces. The competition between the surface water structure and the adsorbing molecule is shown to be a major component of the adsorption energy and explains why adsorption is stronger at particular surface indices and onto calcite surfaces rather than magnesite surfaces.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
