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Molecular dynamics simulation of the free surface of liquid formamide (1997)

Oberbrodhage, J. ; Morgner, H. ; Tapia, O. ; [weitere]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 63 (1997), S. 1123-1131

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Details

ISSN: 0020-7608

Schlagwort(e): MD simulations ; liquid surface ; formamide ; molecular orientation ; molecular surface density ; Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Molecular dynamics simulations of liquid formamide(HCONH2) were carried out using the GROMOS software. The formamide molecule is represented by all of its atoms with all internal degrees of freedom. In contrast to other simulations dealing with bulk properties, this study focuses on the interface liquid-vacuum for the first time. We show that the molecular plane is tilted out of the surface, exposing the HCO group to the vacuum. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 1123-1131, 1997

Zusätzliches Material: 9 Ill.

Materialart: Digitale Medien

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