Abstract
A set of molecular dynamics simulations was conducted, as the first comparative study of the adsorption behavior of liquid hydrocarbon/acid gases/water molecules over { 10bar{1}4} calcite surface and {001} octahedral kaolinite surface in nano-confined slit. According to atomic z-density profiles, hydrocarbon molecules have higher tendency towards the { 10bar{1}4} calcite surface than the {001} octahedral kaolinite surface. In addition, water molecules form stronger adsorption layer over calcite surface than kaolinite. In contrast, acid gas molecules have higher tendency towards kaolinite surface than calcite. This behavior was spotted within nanometer-sized slit pores. The results also point to reduction in self-diffusion coefficient of molecules with strong adsorption over mineral surfaces in nano-confined environment.
Highlights
As a magnificent analytical tool, molecular dynamics (MD) technique has found its applicability in a diverse spectrum of research
Calcite differs from kaolinite
Clay mineral is a jargon amongst pedologists and it should be distinguished from clay materials
Summary
As a magnificent analytical tool, molecular dynamics (MD) technique has found its applicability in a diverse spectrum of research. An example of this kind is the study the interaction. Calcite is composed of carbonate mineral and categorized as mineral materials. Calcite differs from kaolinite (which is known as clay mineral). Clay mineral is a jargon amongst pedologists and it should be distinguished from clay materials. Clay mineral materials are both synthetic and natural materials which may contain non-phyllosilicates as their principal component. Clay minerals such as kaolinite have a layered structure, including nanometerthick layers. Modification of the surface of clay minerals can be done by synthesis methods such as adsorption and grafting (Bergaya et al 2013)
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