Nature research paper: Dehydration of a crystal hydrate at subglacial temperatures
. The electrostatic and van der Waals interactions were summed using the Ewald and atom-based methods, respectively.was simulated using the Sorption module with the COMPASS II force field and the charges automatically assigned. The solvent-accessible regions were calculated using a Connolly radius of 1.5 Å and a grid interval of 0.15 Å. The simulations ran for 1 × 10production steps at 25 °C.
. The results obtained from MD calculations were analysed using the Forcite Analysis dialog. Specifically, the radial distribution function and MSD analyses were used in this work.O molecules was systematically increased from one to six water molecules per channel in the unit cell.
MSD analysis: the non-hydrogen atoms were obtained from a high-quality SCXRD structure measured at −50 °C. A total of 20 water molecules per channel were loaded using the Fixed Loading protocol in the Sorption module and MD was performed at temperatures between −173 °C and 25 °C, as previously described. The MSD analysis was carried out on the first 1.5 ns of the MD calculations.TGA was carried out using a TA Instruments Q500 thermogravimetric analyser.
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