title: A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials.
abstract: A new predictive computational method for classifying clathrate hydrate promoter molecules is presented, based on the interaction energies between potential promoters and the water networks of sII and sH clathrates. The motivation for this work is identifying promoters for storing hydrogen compactly in clathrate hydrates. As a first step towards achieving this goal, we have developed a general method aimed at distinguishing between molecules that form sII clathrate hydrates and molecules that can-together with a weakly interacting help gas-form sH clathrate hydrates. The new computational method calculates differences in estimated formation energies of the sII and the sH clathrate hydrate. Model interaction potentials have been used, including the electrostatic interactions with newly calculated partial charges for all the considered potential promoter molecules. The methodology can discriminate between the clathrate structure types (sII or sH) formed by each potential promoter with good selectivity, i.e., better than achieved with a simple van der Waals diameter criterion.
authors.affiliation: Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia. tjf@rsc.anu.edu.au
authors.forename: Terry J
authors.initials: TJ
authors.lastname: Frankcombe
authors.forename: Geert-Jan
authors.initials: GJ
authors.lastname: Kroes