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Development of reliable classical force fields for simulations in microporous materials

Gabrieli, Andrea and Sant, Marco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2013) Development of reliable classical force fields for simulations in microporous materials. In: La parola ai giovani: 12. [Convegno]: abstract book, 27 settembre 2013, Cagliari, Italia. [S.l.], Società Chimica Italiana. p. 13. Conference or Workshop Item.

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Abstract

Microporous materials, such as zeolites, receive continuously strong attention from the scientific community, thanks to their widespread application in industrial processes (e.g., heterogeneous catalysis and gas separation, among many others).
The aim of this work is to obtain such force field starting from data obtained via DFT computations by means of a technique called force matching which allows the automated search of the best parameters. The force matching procedure allows reproducing high quality results (DFT), by means of less expensive computations (classical MD).

Item Type:Conference or Workshop Item (Lecture)
ID Code:9277
Status:Published
Uncontrolled Keywords:Zeolites, microporous materials, Born Oppenheimer Molecular Dynamics (BOMD)
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Publisher:Società Chimica Italiana
Publisher Policy:Depositato per gentile concessione dell'Editore
Deposited On:04 Nov 2013 12:37

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