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Journal of Molecular Modeling

, 24:231 | Cite as

Chemical descriptors for describing physico-chemical properties with applications to geosciences

  • Jean-Louis Vigneresse
  • Laurent Truche
Original Paper
  • 43 Downloads
Part of the following topical collections:
  1. International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

Abstract

Chemical descriptors using DFT concepts characterize elements reactivity. Such descriptors, namely hardness and electrophilicity, are components of the derivative of the chemical potential. Their values form a new coordinates system, on which a third parameter can be mapped. The simplest mapping is the chemical potential itself, but other mapping may involve totally different chemical or physical parameters. Examples use rock analyses generated within the continental or oceanic crust of the Earth. They are usually described in an 11D system of major oxides. The new system of coordinates reduces the description to a more easily tractable 2D diagram. It also represents a base for plotting other chemical information, such as the normative component composition or a combination of them. Physically, other properties, such as the polymerization state or viscosity values, can be used to produce a 3D topography. Other topographic surfaces similar to the chemical potential of elements can be mapped, allowing quantification of partition coefficient values when elements fractionate in both liquid or viscous states. The reduction of an 11D diagram to a 2D one is suggested in other scientific descriptions of complex combinations.

Graphical abstract

[ω-η] diagrams showing the chemical potential and the different continental and oceanic rock typesthen ading some chemical (Aluminium Saturation Index) parameter.

Keywords

DFT Chemico–physical descriptors Rocks and minerals evolution Elements partitioning 

Notes

Acknowledgments

The paper came out after a stay at the Department of Chemistry, IIT Kharagpur, India, with granting by the CTS (Center for Theoretical Studies). It allowed fruitful introduction to DFT concepts and collaboration with Pratim K. Chattaraj and his students. Discussions with Christophe Morell (Université de Lyon1) encouraged me to formulate what is now this paper. Constructive reviews with comments are also warmly acknowledged.

Compliance with ethical standards

Confict of interest

There is no conflict of interest.

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Université de LorraineVandoeuvre CédexFrance
  2. 2.ISTerreUniversité de Grenoble-AlpesSaint-Martin-d’HèresFrance

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