<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Matthew Schmidt</style></author><author><style face="normal" font="default" size="100%">Jayme Millar</style></author><author><style face="normal" font="default" size="100%">Pierre-Nicholas Roy</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Path integral simulations of confined parahydrogen molecules within clathrate hydrates: merging low temperature dynamics with the zero temperature limit</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Chemical Physics</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2022</style></year></dates><volume><style face="normal" font="default" size="100%">156</style></volume><pages><style face="normal" font="default" size="100%">014303</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">Clathrate hydrates, or cages comprised solely of water molecules, have long been investigated as a clean storage facility for hydrogen molecules. A breakthrough occurred when hydrogen molecules were experimentally placed within a structure-II clathrate hydrate, which sparked much interest to determine their feasibility for energy storage [Mao&amp;nbsp;&lt;i&gt;et al.&lt;/i&gt;, Science&amp;nbsp;&lt;b&gt;297&lt;/b&gt;, 2247–2249 (2002)]. We use Path Integral Molecular Dynamics (PIMD) and Langevin equation Path Integral Ground State (LePIGS) for finite temperature and zero-temperature studies, respectively, to determine parahydrogen occupancy properties in the small dodecahedral (5&lt;sup&gt;12&lt;/sup&gt;) and large hexakaidecahedral (5&lt;sup&gt;12&lt;/sup&gt;6&lt;sup&gt;4&lt;/sup&gt;) sized cages that comprise the structure-II unit cell. We look at energetic and structural properties of small clusters of hydrogen, treated as point-like particles, confined within each of the different sized clathrates, and treated as rigid, to determine energetic and structural properties in the zero-temperature limit. Our predicted hydrogen occupancy within these two cage sizes is consistent with previous literature values. We then calculate the energies as a function of temperature and merge the low temperature results calculated using finite temperature PIMD with the zero-temperature results using LePIGS, demonstrating that the two methods are compatible.</style></abstract><issue><style face="normal" font="default" size="100%">1</style></issue></record></records></xml>