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).

Development of reliable classical force fields for simulations in microporous materials / Demontis, Pierfranco; Gabrieli, Andrea; Sant, Marco; Suffritti, Giuseppe Baldovino. - (2013), pp. 13-13. ((Intervento presentato al convegno La parola ai giovani: 12. [Convegno]: abstract book.

Development of reliable classical force fields for simulations in microporous materials

Demontis, Pierfranco;Gabrieli, Andrea;Sant, Marco;Suffritti, Giuseppe Baldovino
2013

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).
Development of reliable classical force fields for simulations in microporous materials / Demontis, Pierfranco; Gabrieli, Andrea; Sant, Marco; Suffritti, Giuseppe Baldovino. - (2013), pp. 13-13. ((Intervento presentato al convegno La parola ai giovani: 12. [Convegno]: abstract book.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11388/263644
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