The study of aqueous solution transport in nanoporous media such as clays, mineral and biomineral phases, cement, glass alteration layer ..., is of interest in the fields of construction, environment, geochemistry, effluent treatment, catalysis, energy storage, and nuclear wastes. Indeed, the strong interactions between water molecules and pore surfaces in these restricted nanomedia, modify...
Capillarity-driven flows in pores a few nanometers in diameter play an important role in many natural and technological processes, for example in clay
swelling, frost heave, catalysis and transport across artificial nanostructures, bio-membranes and tissues [1]. Here we present molecular dynamics simulations modelling the capillary flow of water into oriented silica nano-pores (MCM-41) of...
The roughness of the internal surface of porous media is a form of static geometrical heterogeneity that influences the molecular trajectories of gas molecules moving through them. The perturbations along the pore walls reduce the accessibility of the surface area and cause temporary trapping effects. The surface roughness of the pore walls is responsible for non-negligible confinement effects...
In nature, partial oxidation of methane can be delivered by di-iron sites in methane monooxygenase; however it is extremely challenging to mimic such a process in artificial systems. Here we report an efficient photo-oxidation of methane over mono-iron-hydroxyl sites that are immobilized in a metal-organic framework, PMOF-RuFe(OH). Under flow conditions by using H2O and O2, methane is...
Ionic Liquid Crystals (ILCs) are emerging class of materials that combine the properties of liquid crystals with ionic conduction similar to ionic liquids. It’s known that liquid crystals exhibit intriguing properties when confined, and are of importance from both fundamental and technological perspectives. Here, we study the molecular dynamics and electrical conductivity of a homologous...
Polymer thin films with enhanced stability are highly desired for applications ranging from antifouling coatings for biomedical devices to organic optoelectronics. Depending on the grafting density ($\sigma_p$) of a polymer brush, end-grafted chains can adopt a stable arrangement, leading to enhanced thermal stability (i.e., increase in glass transition temperature, or $T_g$) regardless of...
Establishing sustainable catalysts and processes to achieve renewable energy sources and reduce environmental impact is a pressing matter for the development of our society. The monetisation of natural gas and the high demand for light olefins has resulted in the zeolite catalysed methanol-to-hydrocarbons (MTH) process becoming of high industrial interest. The mobility of methanol molecules to...
Reducing our dependence on crude oil for producing fuels and commodity chemicals is a major challenge of our time. Lignin is an abundant component of lignocellulosic biomass and has significant potential as a renewable feedstock. Zeolite catalysts will be of great importance for lignin upgrading, not least due to their commercial use in the petrochemical industry, where mixed feeds of biomass...
Periodic mesoporous organosilicas (PMOs) have attracted attention in many research fields, for example catalysis, energy storage or light harvesting.
PMO materials are obtained by a sol-gel process from organo-bridged alkoxysilanes ([(R’O)3-Si-R-Si(OR’)3]; R: incorporated organic-bridging group), in presence of structure-directing agents (SDAs). This leads to well-ordered inorganic-organic...
Knowledge of the protein tracer diffusion constitutes a key element to describe intracellular transport, which can be modeled by the self-diffusion in colloid systems. However, it is necessary to test the underlying assumption that neither the protein shape and size nor the polydisperse nature of the cytosol matter. We present a combined experimental and simulation study of the protein tracer...
Neutron scattering data collected from biological systems are mostly analysed with classical approaches; however, it has already been proven for instance that purely quantum-based effects such as tunnel effects can explain the enhancement of information rates in enzyme catalysis. Our approach is to study both a per-deuterated sample of the green fluorescent protein (dGFP) and a fully...
