We show that the dramatic dependence of pressure on the parameters of the intermolecular potential can be exploited to tune them to their best values. We support the viability of this strategy by a careful study of a fully diffusive Lennard-Jones fluid, showing that Lennard-Jones parameters can be easily optimized to better than a 1% accuracy.
La Penna, G., Minicozzi, V., Morante, S., Rossi, G. (2004). Tuning force-field parameters by pressure measurements in micro-canonical simulations. INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 15(2), 205-221 [10.1142/S0129183104005681].
Tuning force-field parameters by pressure measurements in micro-canonical simulations
MINICOZZI, VELIA;MORANTE, SILVIA;ROSSI, GIANCARLO
2004-01-01
Abstract
We show that the dramatic dependence of pressure on the parameters of the intermolecular potential can be exploited to tune them to their best values. We support the viability of this strategy by a careful study of a fully diffusive Lennard-Jones fluid, showing that Lennard-Jones parameters can be easily optimized to better than a 1% accuracy.File in questo prodotto:
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