Abstract
The surface of Titan, Saturn’s icy moon, is believed to be composed of various molecular minerals with a great diversity in structure and composition. Under the surface conditions, 93 K and 1.45 atm, most small molecules solidify and form minerals, including acetylene and ammonia. These two compounds can not only form single-component solids but also a 1:1 binary cocrystal that exhibits intriguing rotor phase behavior. This cocrystal is a putative mineral on Titan and other planetary bodies such as comets. In addition, the structure of the cocrystal is relevant to fundamental science as it can help better understand the emergence of rotor phases. Here, we present a detailed vibrational neutron spectroscopic study supported by a neutron powder diffraction study on the cocrystal and the single-phase solids. The experimentally observed spectral bands were assigned based on theoretical calculations. The established spectra-properties correlations for the cocrystal corroborate the observed properties. To the best of our knowledge, this study presents the first example of the application of neutron vibrational spectroscopy in studying Titan-relevant organic minerals.
| Original language | English |
|---|---|
| Pages (from-to) | 5676-5683 |
| Number of pages | 8 |
| Journal | Journal of Physical Chemistry A |
| Volume | 128 |
| Issue number | 28 |
| DOIs | |
| State | Published - Jul 18 2024 |
Funding
This material is based upon work supported by the National Science Foundation under Grant No. 2143581. This research was funded, in part, by the Robert A. Welch Foundation under Grant No. N-2012-20220331, and the American Chemical Society Petroleum Research Fund. The TOC was designed with contributions from high school students (ESI). A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory (ORNL). Computing resources were made available through the VirtuES and the ICE-MAN projects, funded by the Laboratory Directed Research and Development program and Compute and Data Environment for Science (CADES) at ORNL.