Thermodynamics and transport in molten chloride salts and their mixtures.

Molten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures. This is despite their candidacy for deployment in solar cells, next-generation nuclear reactors, and nuclear pyroprocessing. We perform extensive molecular dynamics simulations over a variety of molten chloride salt compositions at varying temperature and pressures to calculate the thermodynamic and transport properties of these liquids.

Controlling nanocluster growth through nanoconfinement: the effect of the number and nature of metal-organic framework functionalities.

Controlled nanocluster growth nanoconfinement is an attractive approach as it allows for geometry control and potential surface-chemistry modification simultaneously. However, it is still not a straight-forward method and much of its success depends on the nature and possibly concentration of functionalities on the cavity walls that surround the clusters. To independently probe the effect of the nature and number of functional groups on the controlled Pd nanocluster growth within the pores of the metal-organic frameworks, Pd-laden UiO-66 analogues with mono- and bi-functionalised linkers of amino and methyl groups were successfully prepared and studied in a combined experimental-computational approach.

Understanding noble gas incorporation in mantle minerals: an atomistic study.

Ab initio calculations in forsterite (Mg SiO ) are used to gain insight into the formation of point defects and incorporation of noble gases. We calculate the enthalpies of incorporation both at pre-existing vacancies in symmetrically non-equivalent sites, and at interstitial positions. At high pressure, most structural changes affect the MgO units and the enthalpies of point defects increase, with those involving Mg and Si vacancies increasing more than those involving O sites.

Environmental microbiome diversity and stability is a barrier to antimicrobial resistance gene accumulation.

When antimicrobial resistant bacteria (ARB) and genes (ARGs) reach novel habitats, they can become part of the habitat's microbiome in the long term if they are able to overcome the habitat's biotic resilience towards immigration. This process should become more difficult with increasing biodiversity, as exploitable niches in a given habitat are reduced for immigrants when more diverse competitors are present. Consequently, microbial diversity could provide a natural barrier towards antimicrobial resistance by reducing the persistence time of immigrating ARB and ARG.