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Jinsen Gao - One of the best experts on this subject based on the ideXlab platform.
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Competitive Adsorption Mechanism of thiophene with benzene in FAU zeolite: The role of displacement
Chemical Engineering Journal, 2017Co-Authors: Shanqing Dang, Liang Zhao, Qing Yang, Meng Zheng, Jingjing Zhang, Jinsen GaoAbstract:Abstract To explore the whole process of competitive relationship changing with increasing Adsorption amount, the competitive Adsorption Mechanism of benzene/thiophene in siliceous faujasite (FAU) zeolite from infinite dilution to saturation Adsorption was analyzed through grand canonical ensemble Monte Carlo simulations for the first time. Results showed that the competitive Adsorption Mechanism transferred from “ideal-displacement Adsorption” to “insertion-displacement Adsorption” with an inflection point of 40 molecule/UC, as the total loading amount of benzene and thiophene grew. At “ideal-displacement Adsorption” stage, both benzene and thiophene molecules adsorbed ideally on S and W sites. Meanwhile, as the total loading closed to 40 molecule/UC, increasing amount of thiophene on favorable S Adsorption sites was displaced by benzene and migrated to W sites. Comparatively, at “insertion-displacement Adsorption” stage, benzene molecules continued displacing some thiophene adsorbed on S sites when the total loading increased. The displaced thiophene inserted near the center of the supercage. The transformation in this competitive Adsorption Mechanism was due to the interaction energy. Besides, higher thiophene concentration, Adsorption temperatures and ratios of Si/Al to some extent contributed to the increase in the selectivity for thiophene.
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Loading Dependence of the Adsorption Mechanism of Thiophene in FAU Zeolite
Industrial & Engineering Chemistry Research, 2016Co-Authors: Shanqing Dang, Liang Zhao, Jinsen GaoAbstract:In desulfurization-related researchers, thiophene is widely studied in Adsorption, separation, and catalysis processes as a typical sulfur-containing compound. However, the Adsorption behavior of thiophene for the very first step of all processes still remains ambiguous. In this study, we proposed the loading dependence of the Adsorption Mechanism of thiophene in siliceous faujasite (FAU) zeolite using Monte Carlo simulations combined with the research of Adsorption isotherms, density distributions, concentration profiles, radial distribution functions, and interaction energies. The results revealed that the thiophene Adsorption Mechanism in the whole loading range could be divided into two parts: “ideal Adsorption” and “insertion Adsorption”, with the inflection point of the loading at 40 molecules/UC, which was similar to the Adsorption of monoaromatics in zeolite. Below the inflection point, adsorbed thiophene distributed broadly and mainly occupied S and W Adsorption sites ideally; after the inflectio...
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Insight into the Adsorption Mechanism of benzene in HY zeolites: the effect of loading
RSC Advances, 2016Co-Authors: Huimin Zheng, Shanqing Dang, Liang Zhao, Qing Yang, Yuxian Wang, Jinsen GaoAbstract:An interesting two-stage Adsorption Mechanism was first proposed for the benzene/HY system by Metropolic Monte Carlo (MMC) simulations at loadings below and above an “inflection point”, and were composed of processes labeled “ideal Adsorption” and “insertion Adsorption”, respectively. Below the inflection point (from infinite dilution up to 32 molecule/UC for all Si : Al ratios), benzenes were located on the sorption sites inside the supercages with an ideal Adsorption geometry configuration, which is in accordance with previous studies. Above the inflection point, the benzene molecule tended to insert into the space between existing adsorbed benzenes, and no obvious rearrangement was observed for previously adsorbed benzenes. It was found that the proposed Adsorption Mechanism existed independently of the Si : Al ratio, while the inflection point shifted to a higher loading for zeolite with a lower Si : Al ratio. This is due to increased utilization of the 12-T ring caused by the contribution of the H1 site in zeolite with a lower Si : Al ratio, which result in less crowed Adsorption at loadings approaching saturation.
Shanqing Dang - One of the best experts on this subject based on the ideXlab platform.
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Competitive Adsorption Mechanism of thiophene with benzene in FAU zeolite: The role of displacement
Chemical Engineering Journal, 2017Co-Authors: Shanqing Dang, Liang Zhao, Qing Yang, Meng Zheng, Jingjing Zhang, Jinsen GaoAbstract:Abstract To explore the whole process of competitive relationship changing with increasing Adsorption amount, the competitive Adsorption Mechanism of benzene/thiophene in siliceous faujasite (FAU) zeolite from infinite dilution to saturation Adsorption was analyzed through grand canonical ensemble Monte Carlo simulations for the first time. Results showed that the competitive Adsorption Mechanism transferred from “ideal-displacement Adsorption” to “insertion-displacement Adsorption” with an inflection point of 40 molecule/UC, as the total loading amount of benzene and thiophene grew. At “ideal-displacement Adsorption” stage, both benzene and thiophene molecules adsorbed ideally on S and W sites. Meanwhile, as the total loading closed to 40 molecule/UC, increasing amount of thiophene on favorable S Adsorption sites was displaced by benzene and migrated to W sites. Comparatively, at “insertion-displacement Adsorption” stage, benzene molecules continued displacing some thiophene adsorbed on S sites when the total loading increased. The displaced thiophene inserted near the center of the supercage. The transformation in this competitive Adsorption Mechanism was due to the interaction energy. Besides, higher thiophene concentration, Adsorption temperatures and ratios of Si/Al to some extent contributed to the increase in the selectivity for thiophene.
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Loading Dependence of the Adsorption Mechanism of Thiophene in FAU Zeolite
Industrial & Engineering Chemistry Research, 2016Co-Authors: Shanqing Dang, Liang Zhao, Jinsen GaoAbstract:In desulfurization-related researchers, thiophene is widely studied in Adsorption, separation, and catalysis processes as a typical sulfur-containing compound. However, the Adsorption behavior of thiophene for the very first step of all processes still remains ambiguous. In this study, we proposed the loading dependence of the Adsorption Mechanism of thiophene in siliceous faujasite (FAU) zeolite using Monte Carlo simulations combined with the research of Adsorption isotherms, density distributions, concentration profiles, radial distribution functions, and interaction energies. The results revealed that the thiophene Adsorption Mechanism in the whole loading range could be divided into two parts: “ideal Adsorption” and “insertion Adsorption”, with the inflection point of the loading at 40 molecules/UC, which was similar to the Adsorption of monoaromatics in zeolite. Below the inflection point, adsorbed thiophene distributed broadly and mainly occupied S and W Adsorption sites ideally; after the inflectio...
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Insight into the Adsorption Mechanism of benzene in HY zeolites: the effect of loading
RSC Advances, 2016Co-Authors: Huimin Zheng, Shanqing Dang, Liang Zhao, Qing Yang, Yuxian Wang, Jinsen GaoAbstract:An interesting two-stage Adsorption Mechanism was first proposed for the benzene/HY system by Metropolic Monte Carlo (MMC) simulations at loadings below and above an “inflection point”, and were composed of processes labeled “ideal Adsorption” and “insertion Adsorption”, respectively. Below the inflection point (from infinite dilution up to 32 molecule/UC for all Si : Al ratios), benzenes were located on the sorption sites inside the supercages with an ideal Adsorption geometry configuration, which is in accordance with previous studies. Above the inflection point, the benzene molecule tended to insert into the space between existing adsorbed benzenes, and no obvious rearrangement was observed for previously adsorbed benzenes. It was found that the proposed Adsorption Mechanism existed independently of the Si : Al ratio, while the inflection point shifted to a higher loading for zeolite with a lower Si : Al ratio. This is due to increased utilization of the 12-T ring caused by the contribution of the H1 site in zeolite with a lower Si : Al ratio, which result in less crowed Adsorption at loadings approaching saturation.
Liang Zhao - One of the best experts on this subject based on the ideXlab platform.
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Competitive Adsorption Mechanism of thiophene with benzene in FAU zeolite: The role of displacement
Chemical Engineering Journal, 2017Co-Authors: Shanqing Dang, Liang Zhao, Qing Yang, Meng Zheng, Jingjing Zhang, Jinsen GaoAbstract:Abstract To explore the whole process of competitive relationship changing with increasing Adsorption amount, the competitive Adsorption Mechanism of benzene/thiophene in siliceous faujasite (FAU) zeolite from infinite dilution to saturation Adsorption was analyzed through grand canonical ensemble Monte Carlo simulations for the first time. Results showed that the competitive Adsorption Mechanism transferred from “ideal-displacement Adsorption” to “insertion-displacement Adsorption” with an inflection point of 40 molecule/UC, as the total loading amount of benzene and thiophene grew. At “ideal-displacement Adsorption” stage, both benzene and thiophene molecules adsorbed ideally on S and W sites. Meanwhile, as the total loading closed to 40 molecule/UC, increasing amount of thiophene on favorable S Adsorption sites was displaced by benzene and migrated to W sites. Comparatively, at “insertion-displacement Adsorption” stage, benzene molecules continued displacing some thiophene adsorbed on S sites when the total loading increased. The displaced thiophene inserted near the center of the supercage. The transformation in this competitive Adsorption Mechanism was due to the interaction energy. Besides, higher thiophene concentration, Adsorption temperatures and ratios of Si/Al to some extent contributed to the increase in the selectivity for thiophene.
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Loading Dependence of the Adsorption Mechanism of Thiophene in FAU Zeolite
Industrial & Engineering Chemistry Research, 2016Co-Authors: Shanqing Dang, Liang Zhao, Jinsen GaoAbstract:In desulfurization-related researchers, thiophene is widely studied in Adsorption, separation, and catalysis processes as a typical sulfur-containing compound. However, the Adsorption behavior of thiophene for the very first step of all processes still remains ambiguous. In this study, we proposed the loading dependence of the Adsorption Mechanism of thiophene in siliceous faujasite (FAU) zeolite using Monte Carlo simulations combined with the research of Adsorption isotherms, density distributions, concentration profiles, radial distribution functions, and interaction energies. The results revealed that the thiophene Adsorption Mechanism in the whole loading range could be divided into two parts: “ideal Adsorption” and “insertion Adsorption”, with the inflection point of the loading at 40 molecules/UC, which was similar to the Adsorption of monoaromatics in zeolite. Below the inflection point, adsorbed thiophene distributed broadly and mainly occupied S and W Adsorption sites ideally; after the inflectio...
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Insight into the Adsorption Mechanism of benzene in HY zeolites: the effect of loading
RSC Advances, 2016Co-Authors: Huimin Zheng, Shanqing Dang, Liang Zhao, Qing Yang, Yuxian Wang, Jinsen GaoAbstract:An interesting two-stage Adsorption Mechanism was first proposed for the benzene/HY system by Metropolic Monte Carlo (MMC) simulations at loadings below and above an “inflection point”, and were composed of processes labeled “ideal Adsorption” and “insertion Adsorption”, respectively. Below the inflection point (from infinite dilution up to 32 molecule/UC for all Si : Al ratios), benzenes were located on the sorption sites inside the supercages with an ideal Adsorption geometry configuration, which is in accordance with previous studies. Above the inflection point, the benzene molecule tended to insert into the space between existing adsorbed benzenes, and no obvious rearrangement was observed for previously adsorbed benzenes. It was found that the proposed Adsorption Mechanism existed independently of the Si : Al ratio, while the inflection point shifted to a higher loading for zeolite with a lower Si : Al ratio. This is due to increased utilization of the 12-T ring caused by the contribution of the H1 site in zeolite with a lower Si : Al ratio, which result in less crowed Adsorption at loadings approaching saturation.
Quangxing Zhang - One of the best experts on this subject based on the ideXlab platform.
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Adsorption Mechanism of Aromatic Sulfonates onto Resins with Different Matrices
Industrial & Engineering Chemistry Research, 2007Co-Authors: Weiben Yang, Jun Fan, Quangxing ZhangAbstract:In this study, acrylic ester resin YWB was prepared and utilized as adsorbent to investigate the Adsorption Mechanism of aromatic sulfonate onto it. For comparison, the commercial resins XAD-7, D-3...
Magda Ziółkowska - One of the best experts on this subject based on the ideXlab platform.
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Characterization of hard coal properties applying multiple sorption model with parameters determined from qualitative approach to Adsorption Mechanism identification
Adsorption, 2017Co-Authors: Grzegorz Stefan Jodłowski, Magda ZiółkowskaAbstract:This paper presents results of research on modeling of a coal structure and sorption system properties. Investigations combine a viewpoint on surface heterogeneity, coming from approach aimed at Adsorption Mechanism identification, when applied to real coal structure in multiple sorption model (MSM) simulations. For imaging of surface heterogeneity in real coal structure two hypothetical models are considered, corresponding to a structure of graphite and active carbon. In particular, adsorbate cohesion energy and volume in Adsorption system are estimated modeling selected surface heterogeneity, and employed for determination of corresponding MSM parameters. The newly elaborated MSM simulation procedure is shown and discussed, and the results of its application for analysis of real hard coals properties are shown.
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A qualitative approach to Adsorption Mechanism identification on microporous carbonaceous surfaces
Adsorption, 2016Co-Authors: Magda Ziółkowska, Janina Milewska-duda, Jan T. DudaAbstract:The paper presents results of research on identification of localized and other Adsorption Mechanisms, on geometrically heterogeneous graphite-like carbonaceous surfaces. It attempts to get an insight into properties of individual adsorptive molecule movement near attractive Adsorption sites, arising from adsorbent surface geometrical heterogeneities. In particular, a shape and volume of space occupied by the continuously moving molecule mass center are investigated. To this aim, kinematic equilibrium of the particle moving near a hypothetical microporous carbonaceous adsorbent wall is considered, and then compared with thermodynamic equilibrium. The proposed approach enables to examine effects of certain surface geometry on the shape and volume of space occupied by adsorbed particles, and so to outline temperature conditions for the localized Adsorption Mechanism predomination. Thus, it provides a cognitive basis to answer the question, what particular Mechanism (localized or other—e.g. mobile) should be assumed for a class of Adsorption systems in order to select the most appropriate mathematical Adsorption model. Hence, it makes it possible for more reliable examination of real porous structures, based on Adsorption measurements.