MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems

Autor: Sara Bonella, Alessandra Serva, Stewart K. Reed, Alessandro Coretti, Benjamin Rotenberg, Abel Marin-Laflèche, Paul A. Madden, Matthieu Haefele, Thomas Dufils, Guillaume Jeanmairet, Laura Scalfi, Camille Bacon, Roxanne Berthin, Mathieu Salanne

Publikováno v: Journal of Open Source Software
Journal of Open Source Software, 2020, 5 (53), pp.2373. ⟨10.21105/joss.02373⟩
Journal of Open Source Software, Open Journals, 2020, 5 (53), pp.2373. ⟨10.21105/joss.02373⟩

International audience; Applied electrochemistry plays a key role in many technologies, such as Li-ion batteries, fuelcells, supercapacitors, solar cells, etc. It is therefore at the core of many research programs allover the world. However, fundamen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::62776f90adb51b9b0ffd085bf54fb9a5
https://hal.sorbonne-universite.fr/hal-02975415

Classical, quantum and statistical simulations of vibrationally excited HOSO2: IVR, dissociation, and implications for OH + SO2kinetics at high pressures

Autor: David R. Glowacki, Stewart K. Reed, Emilio Martínez-Núñez, Dmitrii V. Shalashilin, Michael J. Pilling

Publikováno v: Phys. Chem. Chem. Phys.. 11:963-974

In this paper, we present classical and coupled coherent states quantum dynamics simulations to investigate intramolecular vibrational energy redistribution (IVR) from an excited (v = 1-10) OH stretch within the HOSO 2 complex to the other molecular

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b605ce34a78e964a2a636eb194beda3
https://doi.org/10.1039/b816108a

The interface between water and a hydrophobic gas

Autor: Stewart K. Reed, Robin E. Westacott

Publikováno v: Physical chemistry chemical physics : PCCP. 10(31)

Classical molecular dynamics simulations have been performed to investigate the interface between liquid water and methane gas under methane hydrate forming conditions. The local environments of the water molecules were studied using order parameters

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::900829814d31769929aa9fbe5bfa7ec3
https://pubmed.ncbi.nlm.nih.gov/18665311

Dynamics of interfacial reactions between O(3 P) atoms and long-chain liquid hydrocarbons

Autor: Robin E. Westacott, Matthew L. Costen, Paul A. J. Bagot, Stewart K. Reed, Mhairi Allan, Sven P K Köhler, Kenneth G. McKendrick

Publikováno v: Physica Scripta. 76(3)

Recent progress that has been made towards understanding the dynamics of collisions at the gas-liquid interface is summarized briefly. We describe in this context a promising new approach to the experimental study of gas-liquid interfacial reactions

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e3c44a0cc3a497ee287123f79e09df7
http://ora.ox.ac.uk/objects/uuid:cd711e0d-8a76-4c21-86d8-716e616d685c

Molecular dynamics study to identify the reactive sites of a liquid squalane surface

Autor: Stewart K. Reed, Kenneth G. McKendrick, Robin E. Westacott, Sven P K Köhler

Publikováno v: The journal of physical chemistry. B. 110(24)

Molecular dynamics simulations of liquid squalane, C30H62, were performed, focusing in particular on the liquid-vacuum interface. These theoretical studies were aimed at identifying potentially reactive sites on the surface, knowledge of which is imp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9224fa5a3fc159f78fb8dca24998ed91
https://pubmed.ncbi.nlm.nih.gov/16800468