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  • AIP Publishing  (4)
  • Lu, Xiaohua  (4)
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  • AIP Publishing  (4)
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  • 1
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 157, No. 1 ( 2022-07-07)
    Abstract: 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. The fast Fourier transform and a hybrid iteration method of Picard iteration and Anderson mixing are used to efficiently obtain the solution of density profile for the sizable 2D system. The molecular parameters for IL-ions are obtained by fitting model predictions to experimental densities of bulk ILs. The model is applied to study the structure and partition of the ILs in nanopores. The results show that the peak of the density profile of counterions near a rough surface is much higher than that near a smooth surface. The adsorption of counterions and removal of co-ions are enhanced by surface roughness. Thus, the nanopore with a rough surface can store more charge. At low absolute surface potential, the partition coefficient for ions on rough surfaces is lower than that on smooth surfaces. At high absolute surface potential, increasing surface roughness leads to an increase in the partition coefficient for counterions and a decrease in the partition coefficient for co-ions.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2022
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
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  • 2
    Online Resource
    Online Resource
    AIP Publishing ; 2013
    In:  The Journal of Chemical Physics Vol. 138, No. 22 ( 2013-06-14)
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 138, No. 22 ( 2013-06-14)
    Abstract: 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. The developed model was further used to represent the adsorptions of methane and carbon dioxide on activated carbons, in which methane and carbon dioxide were modeled as chain molecules with the parameters taken from the bulk PC-SAFT, while the parameters of solid surface were obtained from the fitting of gas adsorption isotherms measured experimentally. The results show that the model can reliably reproduce the confined behaviors of physically existing substances in nanopores.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2013
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
    Location Call Number Limitation Availability
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  • 3
    Online Resource
    Online Resource
    AIP Publishing ; 2016
    In:  Journal of Renewable and Sustainable Energy Vol. 8, No. 3 ( 2016-05-01)
    In: Journal of Renewable and Sustainable Energy, AIP Publishing, Vol. 8, No. 3 ( 2016-05-01)
    Abstract: With the increasing demand for environmental protection and renewable energy, bioenergy technology has been attracting considerable attention. Anaerobic digestion (AD) is the process to convert the low-grade biomass into bioenergy, in which both heat-recovery and -recycling should be treated carefully in order to improve the process efficiency. In this work, the heat-recovery and its utilization processes were reviewed, and different types of heat exchangers as well as their advantages in biogas engineering were surveyed. It shows that the recovery and utilization of the waste heat from biogas plants with an internal system, such as slurry effluent unit, the combined heat and power unit, the sanitation unit, and the internal recycle unit, are important for improving the AD efficiency of biogas production. For example, the recovery and recycling of waste heat from the effluent can result in a 2–3 °C temperature increase for the inlet manure slurry. For thermophilic AD, the heat recovery from effluent can save about 50% of the total heat requirement. The external heating process is more suitable for large- and medium-scale biogas plants, and the heat transfer coefficient of external heating (850–1000 W/m2 K−1) is almost two-times higher than that of the internal heating (300–400 W/m2 K−1). To utilize the waste heat in biogas plants, heat exchangers have been designed for biogas slurry. However, further improvement on the heat exchangers with anti-blockage, anti-fouling, high efficiency, and low investment is still needed. Moreover, the heat exchanger suitable for a low-temperature-difference system is specially needed in China, but the development is still in its infancy. Therefore, to tailor to the Chinese national conditions, special external heating processes should be designed and reoriented to the diversity of biomass, the climatic environmental conditions, and the renewable Chinese policies.
    Type of Medium: Online Resource
    ISSN: 1941-7012
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2016
    detail.hit.zdb_id: 2444311-6
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  • 4
    Online Resource
    Online Resource
    AIP Publishing ; 2013
    In:  The Journal of Chemical Physics Vol. 139, No. 19 ( 2013-11-21)
    In: The Journal of Chemical Physics, AIP Publishing, Vol. 139, No. 19 ( 2013-11-21)
    Abstract: 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. The developed model was further used to predict the adsorption of methane-carbon dioxide mixtures on activated carbons, in which the parameters of methane and carbon dioxide were taken from the bulk PC-SAFT and those for solid surface were determined from the fitting to the pure-gas adsorption isotherms measured experimentally. The comparison of the model prediction with the available experimental data of mixed-gas adsorption isotherms shows that the model can reliably reproduce the confined behaviors of physically existing mixtures in nanopores.
    Type of Medium: Online Resource
    ISSN: 0021-9606 , 1089-7690
    Language: English
    Publisher: AIP Publishing
    Publication Date: 2013
    detail.hit.zdb_id: 3113-6
    detail.hit.zdb_id: 1473050-9
    Location Call Number Limitation Availability
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