Calcul prédictif du facteur de partage isotopique entre minéraux: dans le cadre de la théorie de la fonctionnelle de la densité - Image 1

£57.00

ÉDITIONS UNIVERSITAIRES EUROPÉENNES Calcul prédictif du facteur de partage isotopique entre minéraux: dans le cadre de la théorie de la fonctionnelle de la densité

Mineralogy

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Description

Dans ce travail, nous avons appliqué les méthodes de calcul électronique basés sur la théorie de la fonctionnelle de la densité pour calculer les propriétés de partage isotopique à l'équilibre de H, O et Si entre divers matériaux d'intérêt en sciences de la Terre. La compréhension de ces mécanismes de partage est un enjeu majeur en géochimie, le contenu isotopique des minéraux étant un témoin des événements géochimiques. Le calcul électronique permet de déterminer les propriétés vibrationnelles complètes d'un matériau au niveau harmonique, desquelles on déduit ses propriétés de partage. Notre but est de valider une approche ab initio, i.e. libre de tout paramètre issu de l'expérience, permettant la prédiction du partage entre deux matériaux. On s'est intéressé aux matériaux: quartz, vapeur d'eau, glace, kaolinite, lizardite, enstatite, forstérite, brucite et gibbsite. Certains ont fait l'objet d'études expérimentales précises, ce qui permet de valider notre approche. C'est la première fois qu'une telle étude systématique est réalisée à partir d'une approche ab initio, et sur autant de systèmes différents. On a donc procédé à une étude exhaustive des sources d'erreur possibles.

Product Specifications

Brand: ÉDITIONS UNIVERSITAIRES EUROPÉENNES
Format: paperback
ASIN: 6131511799
Category: Books > Subjects > Science, Nature & Maths > Chemistry > Mineralogy
Domain: Amazon UK
Release Date: 18 August 2010
Listed Since: 24 August 2010

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ÉDITIONS UNIVERSITAIRES EUROPÉENNES Calcul prédictif du facteur de partage isotopique entre minéraux: dans le cadre de la théorie de la fonctionnelle de la densité

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