Optimization of all kinds of geometric structures of graphenexide and water

According to the National Relations of the National Science Foundation of Iran (Insf), “Mechanical Quantum calculations and molecular dynamics simulation of water molecules with different graphenexide structures” Mohsen Abbaspour’s research project is a member of the Iranian University of Hakim Sabzevari.

Abbaspour explained this project with a PhD in Chemistry – Chemistry Physics from Ferdowsi University of Mashhad: Grafenxide has various potential applications in electronics, energy storage, solar cells, biological technologies and separating molecular membranes. In recent years, there has been a keen interest in graphenexide membranes for rapid transfer of water in applications such as desalination and water purification and moisture.

He added: Most theoretical studies and molecular dynamics simulations conducted in the “graphenexide+water” system use approximate, unrealistic and irreparable interaction potential, and do not actually imply the behavior of ties and angles between atoms.

The researcher and researcher said: “There are only one specific group or structure of graphenexide. In fact, the more accurate and realistic the inter -molecular potential function function, the better the results of the experience.

He said: “So far, the model of precise and real potential that can predict the interactions between graphenexide and water has not been proposed.” The potential of the new interstelcry interaction potential and graphene structures can be a reputable reference for further precise calculations.

At the end, Abbaspour noted: Optimizing the types of geometric structures of graphenexide and water in various orientations were among the goals of this project. The results of this design can also be used in research on calculations and graphenexide simulations in the blue environment.

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