Universität zu Köln

Wagner, Johannes ORCID: 0000-0002-0247-562X, Haigis, Volker, Kuenzel, Daniela and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2017). Trace element partitioning between silicate melts - A molecular dynamics approach. Geochim. Cosmochim. Acta, 205. S. 245 - 256. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD. ISSN 1872-9533

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Abstract

Knowledge of trace element partition coefficients is crucial for our understanding of global element cycles. While a great number of experimental studies on mineral-melt partitioning have been performed in the past, the influence of melt structure on partitioning has mostly been considered empirically. This is mainly due to the lack of reliable structure models for typical melts at the relevant pressure and temperature conditions. Molecular dynamics simulations on the other hand may open a new window into this problem as they provide a unique approach to both structural and thermodynamic properties of minerals and melts. In this contribution, we employ first-principles and classical molecular dynamics simulations to (1) explore further a new approach to predict trace element partitioning between several silicate melts and (2) simultaneously investigate the structural controls of the observed partitioning. Specifically, we use a thermodynamic integration scheme to investigate the partitioning behavior of various trace elements (Y, La, As) in a granitic and gabbroic as well as two Ti-bearing melts and compare our data to experimental findings. Our results indicate that, similar to the lattice strain model, partitioning in melts as well seems to depend on an ideal coordination environment for each trace element and on how well this environment can be accommodated in a specific melt. (C) 2017 Elsevier Ltd. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Wagner, Johannes UNSPECIFIED orcid.org/0000-0002-0247-562X UNSPECIFIED Haigis, Volker UNSPECIFIED UNSPECIFIED UNSPECIFIED Kuenzel, Daniela UNSPECIFIED UNSPECIFIED UNSPECIFIED Jahn, Sandro UNSPECIFIED orcid.org/0000-0002-2137-8833 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-231107
DOI:	10.1016/j.gca.2017.02.017
Journal or Publication Title:	Geochim. Cosmochim. Acta
Volume:	205
Page Range:	S. 245 - 256
Date:	2017
Publisher:	PERGAMON-ELSEVIER SCIENCE LTD
Place of Publication:	OXFORD
ISSN:	1872-9533
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language ATOMISTIC SIMULATION; MANTLE METASOMATISM; MG2SIO4 LIQUID; HIGH-PRESSURE; GARNET; CLINOPYROXENE; FORSTERITE; GPA; MINERALS; COEFFICIENTS Multiple languages Geochemistry & Geophysics Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/23110