Simulation and Experimental Study of Silica-Based Adsorbents for Competitive Adsorption of Toluene from Binary Components.

Yuxin Shi, Shengzhuo Yuan, Shiyu Hou, Gen Huang, Wanci Shen, Feiyu Kang, Zheng-Hong Huang

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Article in Materials (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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7 authors.

Yuxin ShiSchool of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China.

Shengzhuo YuanSchool of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China.

Shiyu HouSchool of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China.

Gen HuangSchool of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China.

Wanci ShenKey Laboratory of Advanced Materials (MOE), State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China.

Feiyu KangTsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, China.

Zheng-Hong HuangKey Laboratory of Advanced Materials (MOE), State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China.ORCID 0000-0002-0591-6830

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6 · The paper itself

Abstract

Physical adsorption is a green separation technology with industrial potential. Precise control of the pore structure of adsorbent is key to achieving highly selective separation of target molecules of similar size. In this study, a combined molecular simulation and experimental approach was employed to investigate the influence of pore size on the adsorption behavior of benzene, toluene and o-xylene over silica-based adsorbents. The simulation results show that methyl groups enhance the interfacial interactions between adsorbate molecules and pore walls, whereas steric hindrance limits the packing efficiency of the adsorbates within the pores. Consequently, adsorption selectivity is governed by the balance between confinement-enhanced adsorbate-adsorbent interactions and steric accessibility, with a pore size of approximately 0.7 nm providing the most favorable adsorption environment for toluene. The experimental results are consistent with the simulation results. When benzene and toluene are co-adsorbed, the NaY adsorbent with an average pore size of 0.7 nm exhibits the highest adsorption capacity and selectivity for toluene.

Indexed as

adsorptionmolecular dynamics simulationpore sizeselectivestructure-activity relationship

Identifiers

PMID42513832

DOI10.3390/ma19143097

PMCPMC13414452

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