Computational study of the interplay between intermolecular interactions and CO 2 orientations in type I hydrates

• Published in: Physical chemistry chemical physics : PCCP Vol. 19; no. 4; pp. 3384 - 3393
• Main Authors: Pérez-Rodríguez, M, Vidal-Vidal, A, Míguez, J M, Blas, F J, Torré, J-P, Piñeiro, M M
• Format: Journal Article
• Language: English
• Published: England 25.01.2017

Carbon dioxide (CO ) molecules show a rich orientation landscape when they are enclathrated in type I hydrates. Previous studies have described experimentally their preferential orientations, and some theoretical works have explained, but only partially, these experimental results. In the present pa...