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First-Principles Calculated Decomposition Pathways For Libh4 Nanoclusters, Zhi-Quan Huang, Wei-Chih Chen, Feng-Chuan Chuang, Eric Majzoub, Vidvuds Ozoliņš
First-Principles Calculated Decomposition Pathways For Libh4 Nanoclusters, Zhi-Quan Huang, Wei-Chih Chen, Feng-Chuan Chuang, Eric Majzoub, Vidvuds Ozoliņš
Physics Faculty Works
We analyze thermodynamic stability and decomposition pathways of LiBH4 nanoclusters using grand-canonical free-energy minimization based on total energies and vibrational frequencies obtained from density-functional theory (DFT) calculations. We consider (LiBH4)n nanoclusters with n = 2 to 12 as reactants, while the possible products include (Li)n, (B)n, (LiB)n, (LiH)n, and Li2BnHn; off-stoichiometric LinBnHm (m ≤ 4n) clusters were considered for n = 2, 3, and 6. Cluster ground-state configurations have been predicted using prototype electrostatic ground-state (PEGS) and genetic algorithm (GA) based structural optimizations. Free-energy calculations show hydrogen release pathways markedly differ from those in bulk LiBH4. While experiments have found …
En Route To Destruction: The Evolution In Composition Of Ices In Comet D/2012 S1 (Ison) Between 1.2 And 0.34 Au From The Sun As Revealed At Infrared Wavelengths, M. Disanti, B. Bonev, E. Gibb, L. Paganini, G. Villanueva, M. Mumma, J. Keane, G. Blake, N. Russo, K. Meech, R. Vervack, A. Mckay
En Route To Destruction: The Evolution In Composition Of Ices In Comet D/2012 S1 (Ison) Between 1.2 And 0.34 Au From The Sun As Revealed At Infrared Wavelengths, M. Disanti, B. Bonev, E. Gibb, L. Paganini, G. Villanueva, M. Mumma, J. Keane, G. Blake, N. Russo, K. Meech, R. Vervack, A. Mckay
Physics Faculty Works
We report production rates for H2O and eight trace molecules (CO, C2H6, CH4, CH3OH, NH3, H2CO, HCN, C2H2) in the dynamically new, Sun-grazing Comet C/2012 S1 (ISON), using high-resolution spectroscopy at Keck II and the NASA IRTF on 10 pre-perihelion dates encompassing heliocentric distances Rh = 1.21–0.34 AU. Measured water production rates spanned two orders of magnitude, consistent with a long-term heliocentric power law Q(H2O) ${\rm{\propto }}{R}_{{\rm{h}}}^{(-3.1\pm 0.1)}$. Abundance ratios for CO, C2H6, and CH4 with respect to H2O remained constant with Rh and below their corresponding mean values measured among a dominant sample of Oort Cloud comets. CH3OH was …