2024-03-28T13:22:17Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1552052017-09-19T00:53:58Zcom_10261_135com_10261_4col_10261_514
DIGITAL.CSIC
author
Escribano, Rafael
2017-09-18T11:07:06Z
2017-09-18T11:07:06Z
2016-03-07
Astrophysical Ices in the Lab (AILab) Workshop (2016)
http://hdl.handle.net/10261/155205
With 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.
eng
openAccess
Modelling CO/H2O ice mixtures
comunicaciĆ³n de congreso
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URL
https://digital.csic.es/bitstream/10261/155205/1/Modelling%20CO_H2O%20ice%20mixtures.pdf
File
MD5
17fc5c15e3ccbf61bf2bd50e4db35eff
25227
application/pdf
Modelling CO_H2O ice mixtures.pdf