Publications by authors named "Gulou Shen"

Understanding the influence of surface roughness on the adsorption of ions from an ionic liquids (ILs) mixture is essential for designing supercapacitors. The classical density functional theory (DFT) is applied to investigate the adsorption behavior of ILs mixtures in rough nanopores. The model parameters for each ion are determined by fitting experimental data of pure IL density.

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In this work, the distribution and partition behavior of ionic liquids (ILs) in nanopores with rough surfaces are investigated by a two-dimensional (2D) classical density functional theory model. The model is consistent with the equation of state that combines the perturbed-chain statistical associating fluid theory and the mean spherical approximation theory for bulk fluids. Its performance is verified by comparing the theoretical predictions with the results from molecular simulations.

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An efficient and practical catalytic system for the oxidation of alcohols to aldehydes/ketones using catalytic amounts of Bi(NO) and Keto-ABNO (9-azabicyclo [3.3.1]nonan-3-one -oxyl) with air as the environmentally benign oxidant was developed.

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To improve the efficiency of electrolyte perturbed-chain statistical associating fluid theory-density functional theory (ePC-SAFT-DFT) calculation of the confined system, in this work, first, the Chebyshev pseudo-spectral collocation method was extended to the spherical pores. Second, it was combined with the Anderson mixing algorithm to accelerate the iterative process. The results show that the Anderson mixing algorithm can reduce the computation time significantly.

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The perturbed-chain statistical associating fluid theory (PC-SAFT) density functional theory developed in our previous work was extended to the description of inhomogeneous confined behavior in nanopores for mixtures. In the developed model, the modified fundamental measure theory and the weighted density approximation were used to represent the hard-sphere and dispersion free energy functionals, respectively, and the chain free energy functional from interfacial statistical associating fluid theory was used to account for the chain connectivity. The developed model was verified by comparing the model prediction with molecular simulation results, and the agreement reveals the reliability of the proposed model in representing the confined behaviors of chain mixtures in nanopores.

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A hybrid statistical mechanical model, which is fully consistent with the bulk perturbed-chain statistical associating fluid theory (PC-SAFT) in describing properties of fluids, was developed by coupling density functional theory with PC-SAFT for the description of the inhomogeneous behavior of real chain molecules in nanopores. In the developed model, the modified fundamental measure theory was used for the hard sphere contribution; the dispersion free energy functional was represented with weighted density approximation by averaging the density in the range of interaction, and the chain free energy functional from interfacial statistical associating fluid theory was used to account for the chain connectivity. Molecular simulation results of the density profile were compared with model prediction, and the considerable agreement reveals the reliability of the proposed model in representing the confined behaviors of chain molecules in an attractive slit.

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