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Um potencial de interação para o estudo de materiais e simulações por dinâmica molecular

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Author(s): Rino José Pedro | Studart Nelson

Journal: Química Nova
ISSN 0100-4042

Volume: 24;
Issue: 6;
Start page: 838;
Date: 2001;
Original page

Keywords: interaction potential | molecular-dynamics simulation | structural correlations

ABSTRACT
The Vashishta-Rahman effective interaction potential, based on the Pauling's concept of "ionic radii", has been successfully employed to investigate structural and dynamical properties of different classes of material. By celebrating Pauling's birth centenary, we review the building up of the Vashishta-Rahman potential and we present molecular-dynamics simulation results for structure and dynamics of superionic materials, chalcogenide glasses and metallic oxides.
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