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Modelling CO/H2O ice mixtures

AutorEscribano, Rafael
Fecha de publicación7-mar-2016
CitaciónAstrophysical Ices in the Lab (AILab) Workshop (2016)
ResumenWith the purpose to simulate ice mixtures generated at the ILTS laboratories, a number of models have been designed for amorphous CO/H2O mixtures of various proportions. The method used involves several steps: first, a crystalline CO ice is built; next, some CO molecules are replaced by H2O molecules; then, the system is made amorphous in a molecular dynamics run; finally, the amorphous structure is optimized and the spectra are predicted at the minimum of the potential energy surface. The static pressure inside the sample cell is also monitored in the process. Calculations are performed using Materials Studio and Siesta packages.
DescripciónAstrophysical Ices in the Lab (AILab) Workshop; Madrid (España); 7-8 March 2016; http://www.iem.csic.es/fismol/AILab/
URIhttp://hdl.handle.net/10261/155205
Aparece en las colecciones: (CFMAC-IEM) Comunicaciones congresos
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