شماره ركورد كنفرانس :
4031
عنوان مقاله :
Molecular Dynamics Simulations of Hydrogen Bonding in sI Clathrate Hydrates with Ethylene oxide and Cyclopropane Guest Molecules
پديدآورندگان :
Ghafaria H. ghafari.hakime@gmail.com Department of Physical-Chemistry, Faculty of Chemistry, University of Yazd, Yazd, Iran , Mohammadi-manesh H. Department of Physical-Chemistry, Faculty of Chemistry, University of Yazd, Yazd, Iran
كليدواژه :
Guest , host hydrogen bond , Molecular dynamics simulation , Ethylene oxide sI clathrate hydrate , Radial distribution function , Dynamics properties
عنوان كنفرانس :
پنجمين كنفرانس بين المللي زئوليت ايران
چكيده فارسي :
Molecular dynamics simulations are used to study structure and guest dynamic properties of Ethylene oxide (EO) sI clathrate hydrate with ability formation of guest-host hydrogen bonding and compared to cyclopropane sI clathrate hydrate with inability formation guest-host hydrogen bonding. To illustrate the formation of guest-host hydrogen bonding, radial distribution function (RDFs) are plotted for Ethylene oxide and Cyclopropane. The velocity autocorrelation function (VACF) and Fourier transform of VACF for EO and Cyclopropane molecules calculated in order to investigate the effect of guest-host hydrogen bonding on the dynamics of guest motions.
