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Modelling CO/H2O ice mixtures

AuthorsEscribano, Rafael
Issue Date7-Mar-2016
CitationAstrophysical Ices in the Lab (AILab) Workshop (2016)
AbstractWith 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.
DescriptionAstrophysical Ices in the Lab (AILab) Workshop; Madrid (España); 7-8 March 2016; http://www.iem.csic.es/fismol/AILab/
Appears in Collections:(CFMAC-IEM) Comunicaciones congresos
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