ESS-ILL user meeting - topical session on atomic-scale simulations in neutron scattering

Session

Nanomaterials & Liquids

20 Jan 2021, 16:00

9. An investigation of 3He in C60: A DFT, theoretical and INS study

Mohamed Aouane (U. Southampton and Institut Laue-Langevin)

20/01/2021, 16:00

In the past two decades, advances in the organic chemistry of fullerenes has enabled chemists to synthesise fully closed fullerene cages with atoms/molecules trapped inside [1-4], allowing the study of interesting effects that arise due to the confinement. In this report, a methodology to determine the INS spectrum of a single atom trapped inside a nano-cavity in a near-spherical symmetry by...

10. Neutron scattering and MD simulations applied to geo-inspired nanotubes

Arianna D’Angelo (Laboratoire de Physique des Solides, CNRS-Université Paris Saclay and Institut Laue-Langevin)

20/01/2021, 16:25

Imogolite is an aluminosilicate clay mineral, composed of single-walled nanotubes with stoichiometry of 3(OH)Al2O3SiOH, and having a nanometric inner diameter. Thanks to their one-dimensional inner cavity, they are a model system for studying the dynamics of nanoconfined water. We will present, by means of molecular dynamics (MD) simulations, a study of the evolution of the structure and the...

26. Water dynamics in carbon nitride – a joint QENS, DFT and AIMD study.

Karolina Lisowska (Department of Chemistry, University College London)

20/01/2021, 16:50

Understanding the nanoscale dynamics of water molecules incorporated in layered and porous solids is key in designing next-generation materials for water filtration devices and fuel cells and requires the combination of experimental measurements and MD simulations. Cold neutrons, allowing investigations of molecular motions on a pico- to nano-seconds time regime, offer critical complementarity...

31. THE STRUCTURE OF WATER IN CALCIUM-SILICATE-HYDRATES STUDIED BY NEUTRON DIFFRACTION WITH ISOTOPIC SUBSTITUTION.

Mrs Zhanar Zhakiyeva (ILL)

20/01/2021, 17:15

Water is an essential component in hydraulic binders, exerting control on the hydration reactions and on the long-term behavior of cementitious structures acting as a vector of ionic transportation. Here, a protocol based on water sorption isotherms, X-ray diffraction and thermogravimetric analysis was designed to obtain C-S-H with controlled distribution of interlayer, adsorbed and bulk pore...

32. Neutron reflectivity and MD simulation study of ionic liquids and deep eutectic solvents at a solid electrode

Nebojsa Zec (Helmholtz Zentrum Geesthacht)

20/01/2021, 17:40

Ionic liquids (ILs) have been described as molten salts with a melting point below 100 °C, consisting of a large asymmetric organic cations and organic or inorganic anions. Since the ionic liquids are essentially ionic conductors, their utilization as novel electrolytes for electrochemical devices, such as batteries, electric double layer separators, dye-sensitized solar cells and fuel cells...