Combining models to generate consensus medium-term projections of hospital admissions, occupancy and deaths relating to COVID-19 in England

Autor: Harrison Manley, Thomas Bayley, Gabriel Danelian, Lucy Burton, Thomas Finnie, Andre Charlett, Nicholas A. Watkins, Paul Birrell, Daniela De Angelis, Matt Keeling, Sebastian Funk, Graham Medley, Lorenzo Pellis, Marc Baguelin, Graeme J. Ackland, Johanna Hutchinson, Steven Riley, Jasmina Panovska-Griffiths

Publikováno v: Royal Society Open Science, Vol 11, Iss 5 (2024)

Mathematical modelling has played an important role in offering informed advice during the COVID-19 pandemic. In England, a cross government and academia collaboration generated medium-term projections (MTPs) of possible epidemic trajectories over th

Externí odkaz: https://doaj.org/article/2bc6adafcb43498ab1ecfa7f652536a0

Understanding high pressure molecular hydrogen with a hierarchical machine-learned potential

Autor: Hongxiang Zong, Heather Wiebe, Graeme J. Ackland

Publikováno v: Nature Communications, Vol 11, Iss 1, Pp 1-9 (2020)

Hydrogen has multiple molecular phases which are challenging to explore computationally. The authors develop a machine-learning approach, learning from reference ab initio molecular dynamics simulations, to derive a transferable hierarchical force mo

Externí odkaz: https://doaj.org/article/8847e5d5db8d47119e4a8c692d3ed252

From Atoms to Colloids: Does the Frenkel Line Exist in Discontinuous Potentials?

Autor: Ciprian G. Pruteanu, Marcus N. Bannerman, Marcin Kirsz, Leo Lue, Graeme J. Ackland

Publikováno v: Pruteanu, C G, Bannerman, M N, Kirsz, M, Lue, L & Ackland, G J 2023, ' From Atoms to Colloids: Does the Frenkel Line Exist in Discontinuous Potentials? ', ACS Omega, vol. 8, no. 13, pp. 12144-12153 . https://doi.org/10.1021/acsomega.2c08056

The Frenkel line has been proposed as a crossover in the fluid region of phase diagrams between a “nonrigid” and a “rigid” fluid. It is generally described as a crossover in the dynamical properties of a material and as such has been describe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::acee4bd4d8c37bce3a2ddf41d3ce97bc
https://doi.org/10.1021/acsomega.2c08056

Krypton and the Fundamental Flaw of the Lennard-Jones Potential

Autor: Ciprian G. Pruteanu, John S. Loveday, Graeme J. Ackland, John E. Proctor

Publikováno v: The journal of physical chemistry letters. 13(35)

We have performed a series of neutron scattering experiments on supercritical krypton. Our data and analysis allow us to characterize the Frenkel line crossover in this model monatomic fluid. The data from our measurements was analyzed using Empirica

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ee397e5047b208bab366b92f509aa75
https://pubmed.ncbi.nlm.nih.gov/36036981

Synthesis of Weaire–Phelan Barium Polyhydride

Autor: Graeme J. Ackland, Eugene Gregoryanz, Chris J. Pickard, Bartomeu Monserrat, Philip Dalladay-Simpson, Jack Binns, Miguel Martinez-Canales, Ross T. Howie, Miriam Peña-Alvarez

Publikováno v: Pena Alvarez, M, Binns, J, Martinez-Canales, M, Monserrat, B, Ackland, G J, Dalladay-Simpson, P, Howie, R T, Pickard, C J & Gregoryanz, E 2021, ' Synthesis of Weaire–Phelan Barium Polyhydride ', The Journal of Physical Chemistry Letters, vol. 12, no. 20, pp. 4910-4916 . https://doi.org/10.1021/acs.jpclett.1c00826

By combining pressures up to 50 GPa and temperatures of 1200 K, we synthesize the novel barium hydride, Ba8H46, stable down to 27 GPa. We use Raman spectroscopy, X-ray diffraction, and first-principles calculations to determine that this compound ado

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::297ba382a52bda02c4656599453f8705
https://doi.org/10.1021/acs.jpclett.1c00826