MOF-enabled confinement and related effects for chemical catalyst presentation and utilization

Chemical Society Reviews, Год журнала: 2022, Номер 51(3), С. 1045 - 1097

Опубликована: Янв. 1, 2022

This review illustrates molecular-scale confinement, containment, isolation, and related concepts to present MOF-centric catalysts realize desired chemical transformations.

Язык: Английский

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Nanoconfinement and mass transport in metal–organic frameworks

Chemical Society Reviews, Год журнала: 2021, Номер 50(20), С. 11530 - 11558

Опубликована: Янв. 1, 2021

A comprehensive review of pioneering experimental and computational methods for exploring molecular transport in metal–organic frameworks.

Язык: Английский

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Theory and Modeling of Transport for Simple Fluids in Nanoporous Materials: From Microscopic to Coarse-Grained Descriptions

Chemical Reviews, Год журнала: 2025, Номер unknown

Опубликована: Фев. 18, 2025

We present the state-of-the-art of theoretical modeling, molecular simulation, and coarse-graining strategies for transport gases liquids in nanoporous materials (pore size 1–100 nm). Special emphasis is placed on small molecules zeolites, active carbons, metal–organic frameworks, but also with larger pores such as ordered disordered mesoporous oxides. different atomistic mesoscopic methods well available formalisms to describe a complex problem. Attention given investigation coefficients─including self, collective diffusivities─but determination free energy barriers their role overall adsorption/separation process rates. further introduce other approaches hierarchical simulations upscaling strategies. This review focuses simple fluids prototypical materials. While phenomena covered here capture main physical mechanisms systems, will exhibit additional specific features. For sake clarity brevity, we omit multicomponent systems (e.g., fluid mixtures, electrolytes, etc.) electrokinetic effects arising when charged are considered (ionic species, surfaces, etc.), both which add complexity.

Язык: Английский

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Mixed-dimensional membranes: chemistry and structure–property relationships

Chemical Society Reviews, Год журнала: 2021, Номер 50(21), С. 11747 - 11765

Опубликована: Янв. 1, 2021

This review highlights the design and construction of mixed-dimensional membranes (MDMs) their applications in molecular separations, ionic separations oil/water separations.

Язык: Английский

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Quo vadis multiscale modeling in reaction engineering? – A perspective

Process Safety and Environmental Protection, Год журнала: 2022, Номер 184, С. 39 - 58

Опубликована: Май 27, 2022

Язык: Английский

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Green Synthesis of Zeolitic Imidazolate Frameworks: A Review of Their Characterization and Industrial and Medical Applications

Materials, Год журнала: 2022, Номер 15(2), С. 447 - 447

Опубликована: Янв. 7, 2022

Metal organic frameworks (MOF) are a class of hybrid networks supramolecular solid materials comprising large number inorganic and linkers, all bound to metal ions in well-organized fashion. Zeolitic imidazolate (ZIFs) sub-group MOFs with imidazole as an linker metals; it is rich carbon, nitrogen, transition metals. ZIFs combine the classical zeolite characteristics thermal chemical stability pore-size tunability topological diversity MOFs. Due energy crisis existence solvents that lead environmental hazards, considerable research efforts have been devoted devising clean sustainable synthesis routes for reduce impact their preparation. Green chemistry key development, will new solutions existing problems. Moreover, present opportunities processes products and, at its heart, scientific technological innovation. The green approach seeks redesign make up basis our society economy, including generate, store, transport energy, ways benign humans environment possess intrinsic sustainability. This study covers principles used designing strategies synthesizing greener, less toxic consume produce. First, necessity methods today's society, replacement usual non-green benefits discussed; then, various ZIF compounds, such hydrothermally, ionothermally, by electrospray technique, considered. These use least harmful substances, especially concerning solvents, also more economical. When compound synthesized method, question arises whether these compounds can replace same methods. For example, (which one most important features ZIFs) preserved? Therefore, after studying identifying last part, there in-depth discussion on applications green-synthesized compounds.

Язык: Английский

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High-throughput computational screening of nanoporous materials in targeted applications

Digital Discovery, Год журнала: 2022, Номер 1(4), С. 355 - 374

Опубликована: Янв. 1, 2022

Given the large number of known and hypothetical nanoporous materials, high-throughput computational screening is an efficient method to identify current best-performing materials guide design future materials.

Язык: Английский

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Research Progress on Nano-Confinement Effects in Unconventional Oil and Gas Energy—With a Major Focus on Shale Reservoirs

Energies, Год журнала: 2025, Номер 18(1), С. 166 - 166

Опубликована: Янв. 3, 2025

Compared to conventional reservoirs, the abundant nanopores developed in unconventional oil and gas reservoirs influence fluid properties, with nano-confinement effects. The phase behavior, flow characteristics, solid–liquid interactions of fluids are different from those reservoirs. This review investigates physical experiments, numerical simulations, theoretical calculation methods used study effects energy. impact analysis behavior movement is analyzed. Nanofluidic, Monte Carlo method, modified equation state commonly changes behavior. Nano-confinement become significant when pore sizes below 10 nm, generally leading a reduction fluid’s critical parameters. molecular dynamic simulation, Carlo, lattice Boltzmann movement. diffusion rate decreases as nanopore confinement increases, permeability nanoscale pores not only an inherent property rock but also influenced by pressure fluid–solid interactions. In future, it will be essential combine various research methods, achieve progress small-scale experimental multiscale simulation.

Язык: Английский

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Surface barriers to mass transfer in nanoporous materials for catalysis and separations

Chemical Society Reviews, Год журнала: 2023, Номер 52(12), С. 3991 - 4005

Опубликована: Янв. 1, 2023

Nanoporous materials interfaces are the new frontier: understanding and controlling surface barriers to diffusion is key in catalysis separations.

Язык: Английский

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A review on mechanical and material characterisation through molecular dynamics using large-scale atomic/molecular massively parallel simulator (LAMMPS)

Functional Composites and Structures, Год журнала: 2023, Номер 5(1), С. 012005 - 012005

Опубликована: Март 1, 2023

Abstract Molecular dynamics (MD) simulation continues to be one of the most advanced tools in a wide range fields and applications. The motion atoms or molecules at various temperatures pressures was analysed visualised using MD through large-scale atomic/molecular massively parallel simulator (LAMMPS). This research focuses on basic introduction MD, as well their determination methods. LAMMPS works with variety external packages determine position over time. As has procedures such algorithm step processing results, developers are constantly pushing for reduction pre-steps. classifies performance competence that should approached increased portability programmatic level, key implementing solution problems would come from inventors possibly new programming languages.

Язык: Английский

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