The effect of solvation and temperature on the adsorption of small organic molecules on calcite

Literature Information

Publication Date 2018-02-19
DOI 10.1039/C7CP06747J
Impact Factor 3.676
Authors

A. Budi, S. L. S. Stipp, M. P. Andersson


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Abstract

We performed density functional theory calculations to investigate the effect of solvation and temperature on the adsorption of small organic molecules on calcite. The Conductor like Screening Model for Real Solvents (COSMO-RS) solvation model was used to describe a multicomponent mixture consisting of both hydrophobic and hydrophilic phases. The results demonstrate that the combination of solvation and temperature significantly influences adsorption, with the effect of temperature dominating over the effect of solvation. At 25 °C, carboxylic acids and methanol are stable on calcite with free energy of adsorption <0 in the hydrophobic phase. None of the molecules considered in this study remain on the surface in the hydrophilic phase.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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