Simulation of Water and Ammonia at High Pressure and Temperature: a first principle study of the phase diagram

Cavazzoni, Carlo, L. Chiarotti, Guido, Scandolo, Sandro

ISBN 10: 3838367154 / ISBN 13: 9783838367156

Published by LAP LAMBERT Academic Publishing, 2010

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Bibliographic Details

• Title: Simulation of Water and Ammonia at High Pressure and Temperature: a first principle study of the phase diagram
• Publisher: LAP LAMBERT Academic Publishing
• Publication Date: 2010
• Language: English
• ISBN 10: 3838367154
• ISBN 13: 9783838367156
• Binding: paperback
• Condition: Like New
• Book Type: book

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Synopsis

In this work we present the results of extensive Constant Pressure ab-inito Molecular Dynamics simulations of Water and Ammonia at high pressures and temperatures. New superionic, ionic and metallic phases have been discovered and characterized, and consequence on planetary physics discussed. Large scale demanding ab-initio simulations to compute Water and Ammonia phase diagrams, have been possible thanks to the design and the implementation of an architecture free parallel code, ables to exploit the computational power of modern massive parallel computers.

About the Author

Born in Formigine (Modena) Italy, the 20th of May 1970. 28 July 1994, degree of "Dottore in Fisica" from the University of Modena. 24 October 1998, degree of "Doctor Philosophiae" (Ph.D.) from SISSA/ISAS of Trieste. 1999 - today, staff member of High Performance Computing Department in CINECA.