Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains

To establish force‐field‐based (molecular) modeling capability that will accurately predict condensed‐phase thermophysical properties for materials containing aliphatic azide chains, potential parameters for atom types unique to such chains have been developed and added to the COMPASS force field. T...

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Veröffentlicht in:	Journal of computational chemistry 2004-01, Vol.25 (1), p.61-71
Hauptverfasser:	McQuaid, Michael J., Sun, Huai, Rigby, David
Format:	Artikel
Sprache:	eng
Schlagworte:	azides COMPASS force field fuel properties propellant properties
Online-Zugang:	Volltext
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