Abstract
This paper summarizes the results of a molecular dynamics study of the clathrate silicate dodecasil 3C with different methane fillings, which covered the influence of cavities on the behaviour of entrapped molecules. The simulations treat all degrees of freedom of methane at room temperature. The dynamics of methane is influenced very little by use of a flexible silicate framework, as compared with use of a rigid one. The calculated infrared and Raman spectra show that two types of molecular environment can be clearly recognized from the vibrational behaviour of the molecules. Also, in the low-frequency region the rigid molecule motions are well differentiated. In small cages the molecules are located near the centres of cages, whereas in large cages the molecules move along the walls of the cavities while their orientation is nearly free.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
