The long-range correction scheme for dispersion interactions in inhomogeneous simulations is generalized to Mie n-m potential. The influence of the cutoff distance and lateral dimensions of the simulation box are studied for 8-6, 12-6, and 20-6 Mie fluids at two different temperatures (close and far from the critical point). For sufficiently large systems (2400 particles, R = 3.5σ) equilibrium properties are simulated over the whole vapor-liquid coexistence using the inhomogeneous Monte Carlo simulations, and the results are compared with the Gibbs Ensemble technique and with the square gradient theory combined with the SAFT Mie equation of state.

Self-assembly is a first step towards nanoelectronic systems, where the charging energy of ultra-small nanoparticles is tuned by the nature of the ligands.

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The synthesis of 19 carefully selected Pt/γ-Al 2 O 3 À Cl formulations was followed by high-throughput catalytic testing in order to unravel the effect of an active phase formulation change on nheptane reforming performances. Pt/γ-Al 2 O 3 À Cl catalysts were prepared with different Pt (0.3-1 % wt ) and Cl (0.1-1.4 % wt ) contents and using two γ-Al 2 O 3 supports so that both sites concentrations and sites locations at the crystallite surface vary among the catalyst pool. Catalytic tests were conducted in mild conditions for a comparison of catalysts in kinetic regime.Results show that Pt and Cl concentrations control the competition between hydroisomerisation, hydrogenolysis and hydrocracking pathways. Aromatisation, on the contrary, is poorly affected by formulation changes. Non-monotonous trends linking Pt/Cl ratio to isomerisation selectivity are found for both γ-Al 2 O 3 supports. This study provides new insights for the description of bi-functional transformations in catalytic naphtha reforming.