Anomalous diffusion in zeolites

Huang, P. M.; Yin, Zhi-Jian; Tian, Yun; Yang, Jie; Zhong, Wei; Li, Chunzhong; Lian, Cheng; Yang, Li; Liu, Honglai

doi:10.1016/j.ces.2021.116995

Cited by 7 publications

(7 citation statements)

References 40 publications

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“…The reason that four designed molecules (Molecules 1, 4, 5, and 6) showed different properties in their E ads and G solv on the silica surface lies in their diverse surface properties. The MPI 53 was employed to analyze the hydrophilicity of the designed molecules. The greater the polarity and the stronger hydrophilicity of the molecule is, the larger the MPI of the molecule is.…”

Section: Resultsmentioning

confidence: 99%

Design and screening of zwitterionic polymer scaffolds for rapid underwater adhesion and long‐term antifouling stability

et al. 2023

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As key components of antifouling material surfaces, the design and screening of polymer molecules grafted on the substrate are critical. However, current experimental and computational models still retain an empirical flavor due to the complex structure of polymers. Here, we report a simple and general strategy that enables multiscale design and screening of easily synthesized functional polymer molecules to address this challenge. Specifically, the required functions of the antifouling material are decomposed and assigned to different modules of the polymer molecules. By designing different modules, a novel bio-inspired polymer with three zwitterionic poly (sulfobetaine methacrylate) (PSBMA) chains, three catechol (DOPA) anchors (tri-DOPA-PSBMA), and a tris(2-aminoethyl) amine (TREN) scaffold were screened out.Moreover, it was successfully synthesized via an atom transfer radical polymerization (ATRP). The excellent performance of tri-DOPA-PSBMA with a versatile and convenient grafting strategy makes it a promising material for marine devices, biomedical devices, and industrial applications.

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Section: Resultsmentioning

confidence: 99%

Design and screening of zwitterionic polymer scaffolds for rapid underwater adhesion and long‐term antifouling stability

et al. 2023

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“…The form of the Einstein equation is written as follows (eq ) MSD = ⟨ ( Δ r ) 2 ⟩ = 2 d D α t α where D α is the diffusion coefficient (m 2 /s α ), α is the diffusion exponent, Δ r is the displacement of particles in a given time interval Δ t (s), ⟨·⟩ is the ensemble average, and d is the spatial dimension. D α and α were selected to describe the diffusion properties, where α can be used to determine the diffusion categories, including subdiffusion (0 < α < 1), normal diffusion (α = 1), superdiffusion (1 < α < 2), and ballistic diffusion (α = 2) . In this work, the motion of gas molecules is constrained in the nanoslit, so d is 2.…”

Section: Methodsmentioning

confidence: 99%

Machine Learning-Assisted Exploration of a Two-Dimensional Nanoslit for Blast Furnace Gas Separation

Huan,

Qiu,

Sun

et al. 2023

Ind. Eng. Chem. Res.

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Diffusion-induced gas separation is crucial for industrial applications, while the determination of specific conditions is still challenging. Here, molecular dynamics simulation data were used to train machine learning models to identify the effective separation conditions for blast furnace gas confined in nanosilts with different absorption strengths (graphene and graphene oxide). The diffusion coefficients and exponents of the blast furnace gas were obtained as a database by molecular dynamics (MD) simulations. Several environmental and structural controlling factors (such as temperature, layer distance, atomic number, ionization potential, etc.) were extracted through importance analysis. And the relationships between these factors and diffusion properties were further established by the Kernel Ridge Regression algorithm. Based on the differences in diffusion coefficients, specific binary gas mixtures in the blast furnace gas with competitively high separation potential have been screened out by a trained machine learning model and verified by MD simulations. The simulation strategy can provide theoretical guidance for the structural design of membranes for diffusion-controlled gas separation.

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“…The reason that four designed molecules (Molecules 1, 4, 5, and 6) showed different properties in their E ads andG solv on the silica surface lies in their diverse surface properties. The molecular polarity index (MPI) 51 was employed to analyze the hydrophilicity of the designed molecules. The greater the polarity and the stronger hydrophilicity of the molecule is, the larger the MPI of the molecule is.…”

Section: Multi-scale Molecular Design and Molecular Simulation Forrap...mentioning

confidence: 99%

Design and Screening of Zwitterionic Polymer Scaffold for Rapid Underwater Adhesion and Long-term Antifouling Stability

Zhang¹,

Han²,

Gong³

et al. 2022

Preprint

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As key components of antifouling material surfaces, the design and screening of polymer molecules grafted on the substrate are critical. However, current experimental and computational models still retain an empirical flavor due to the complex structure of polymers. Here, we report a simple and general strategy that enables multi-scale design and screening of easily synthesized functional polymer molecules to address this challenge. Specifically, the required functions of the antifouling material are decomposed and assigned to different modules of the polymer molecules. By designing different modules, a novel bio-inspired polymer with three zwitterionic poly (sulfobetaine methacrylate) (PSBMA) chains, three catechol (DOPA) anchors (tri-DOPA-PSBMA), and a tris(2-aminoethyl) amine (TREN) scaffold were screened out. Moreover, it was successfully synthesized via an atom transfer radical polymerization (ATRP). The excellent performance of tri-DOPA-PSBMA with a versatile and convenient grafting strategy makes it a promising material for marine devices, biomedical devices, and industrial applications.

show abstract

Anomalous diffusion in zeolites

Cited by 7 publications

References 40 publications

Design and screening of zwitterionic polymer scaffolds for rapid underwater adhesion and long‐term antifouling stability

Design and screening of zwitterionic polymer scaffolds for rapid underwater adhesion and long‐term antifouling stability

Machine Learning-Assisted Exploration of a Two-Dimensional Nanoslit for Blast Furnace Gas Separation

Design and Screening of Zwitterionic Polymer Scaffold for Rapid Underwater Adhesion and Long-term Antifouling Stability

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