From Infrared Spectra to Macroscopic Mechanical Properties of sH Gas Hydrates through Atomistic Calculations

From Infrared Spectra to Macroscopic Mechanical Properties of sH Gas Hydrates through Atomistic Calculations

The vibrational characteristics of gas hydrates are key identifying molecular features of their structure and chemical composition. Density functional theory (DFT)-based IR spectra are one of the efficient tools that can be used to distinguish the vibrational signatures of gas hydrates. In this work...

Full description

Bibliographic Details
Main Authors: Shaden M. Daghash, Phillip Servio, Alejandro D. Rey
Format: Article
Language:English
Published: MDPI AG 2020-11-01
Series:Molecules
Subjects:
structure-H (sH) gas hydrate
IR spectra
vibrational frequencies
DFT
interatomic distances
bond force constant
Online Access:https://www.mdpi.com/1420-3049/25/23/5568

Internet

https://www.mdpi.com/1420-3049/25/23/5568

Similar Items