Parmentier, A;
Andreani, C;
Romanelli, G;
Shephard, JJ;
Salzmann, CG;
Senesi, R;
(2017)
Hydrogen mean force and anharmonicity in polycrystalline and amorphous ice.
Frontiers of Physics
, 13
, Article 136101. 10.1007/s11467-017-0724-4.
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Abstract
The hydrogen mean force from experimental neutron Compton profiles is derived using deep inelastic neutron scattering on amorphous and polycrystalline ice. The formalism of mean force is extended to probe its sensitivity to anharmonicity in the hydrogen-nucleus effective potential. The shape of the mean force for amorphous and polycrystalline ice is primarily determined by the anisotropy of the underlying quasi-harmonic effective potential. The data from amorphous ice show an additional curvature reflecting the more pronounced anharmonicity of the effective potential with respect to that of ice Ih.
| Type: | Article |
|---|---|
| Title: | Hydrogen mean force and anharmonicity in polycrystalline and amorphous ice |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1007/s11467-017-0724-4 |
| Publisher version: | https://doi.org/10.1007/s11467-017-0724-4 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Science & Technology, Physical Sciences, Physics, Multidisciplinary, Physics, potential of mean force, neutron Compton profile, nuclear quantum effects, path integral representation, anharmonicity, INELASTIC NEUTRON-SCATTERING, INTEGRAL MOLECULAR-DYNAMICS, KINETIC-ENERGY, TRIPLE POINT, CONDENSED MATTER, LOW-TEMPERATURE, WATER, DENSITY, SYSTEMS, PHASE |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1576480 |
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