Density functional theory modeling of the adsorption of small analyte and indicator dye 9-(diphenylamino)acridine molecules on the surface of amorphous silicananoparticles
Literature Information
Elena Rykova, Alexander Bagaturyants
The adsorption of small analyte molecules (H2O, NH3, C2H5OH, and (CH3)2CO) and an indicator dye, 9-(diphenylamino)acridine (DPAA), on the surface of amorphous silica particles is studied using electronic structure calculations at the DFT-D level of theory taking into account explicit corrections for van der Waals forces. Cluster models of three different types are used; two of them have been constructed using classical MD methods. The effect of particle size, local environment, and the choice of the exchange–correlation functional and basis set on the adsorption energies is studied, and adsorption energies are extrapolated to nanosized clusters. It is shown that the dye is more strongly bound to amorphous silica particles than the studied analyte molecules and that the energy of DPAA adsorption increases with the particle size, being at least twice as high as the energy of analyte adsorption for nanosized clusters. Electrostatic interactions play an important role in the adsorption of acridine dyes on the surface of silica nanoparticles.
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Physical Chemistry Chemical Physics

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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