Experimental and computer simulation study of the vibrational spectra of vermiculite
Literature Information
Mehdi Arab, Daniel Bougeard, Konstantin S. Smirnov
Infrared and Raman spectra of vermiculite clay have been recorded, and an assignment of the observed features in the spectra is proposed on the basis of molecular dynamics calculations. For this purpose, a force field yielding a structure and vibrational spectra in good agreement with the experimental data was developed with the help of ab initio calculations of models of vermiculite structural units. The calculated spectra of the periodic clay model are analysed in terms of symmetry adapted internal coordinates of the building units of the clay structure.
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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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