Investigation of hydrogen bonding effects by Molecular Dynamics simulation
Volume Title: 1
Authors
1School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran
2chemical engineering school, collage of engineering, university of tehran
Abstract
The fluidized bed reactors have been widely utilized in different processes due to higher mass transfer efficiency and effective contact between various phases. Agglomeration phenomenon is one of the major problems in this type of reactors which happens because of dominant attractive forces such as Van der Waals, electrostatics, capillary forces and hydrogen bonding force. For better understanding the phenomenon, in this paper the effect of hydrogen bonding on the interaction of hydrophilic nanoparticles with hydroxyl groups is investigated. Using molecular dynamics method, it is proved that the hydrogen bonding forces affect the attractive interactions between the nanoparticles and decrease their distance. This valuable finding leads to better estimation of nanoparticle’s sizes in fluidized bed.
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