Effects of the CO2 Guest Molecule on the sI Clathrate Hydrate Structure

Effects of the CO2 Guest Molecule on the sI Clathrate Hydrate Structure

This paper analyzes the structural, energetic and mechanical properties of carbon dioxide hydrate clathrates calculated using finite cluster and periodic ab initio density-functional theory methodologies. Intermolecular interactions are described by the exchange-hole dipole moment method. The stabil...

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Bibliographic Details
Main Authors: Fernando Izquierdo-Ruiz, Alberto Otero-de-la-Roza, Julia Contreras-García, Olga Prieto-Ballesteros, Jose Manuel Recio
Format: Article
Language:English
Published: MDPI AG 2016-09-01
Series:Materials
Subjects:
clathrates hydrates
carbon dioxide
DFT
high pressure
Online Access:http://www.mdpi.com/1996-1944/9/9/777

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http://www.mdpi.com/1996-1944/9/9/777

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