Toward Realistic Simulations of Zeolite Catalytic Processes: A Mini Review DOI Creative Commons
Lulu Li, Xiaofang Xu, Mao Ye

et al.

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 24, 2024

Zeolites are crucial in industrial catalysis, renowned for their unique microporous structures and versatile catalytic properties. However, accurately simulating zeolite-catalyzed processes poses significant challenges due to spatiotemporal complexity, which requires capturing both atomic-level interactions macroscopic phenomena. This review examines recent advancements realistic simulations of zeolite processes, focusing on techniques such as machine learning potentials (MLPs), enhanced sampling methods, kinetic Monte Carlo (KMC) simulations. These computational strategies have substantially improved the accuracy efficiency reaction simulations, addressing traditional limitations associated with complex systems like zeolites. MLPs offer precise potential energy surfaces at lower costs, enabling extended molecular dynamics Enhanced techniques, including umbrella metadynamics, effectively explore rare events landscapes, although success depends careful selection collective variables (CVs). KMC further enhance our understanding by modeling long-term events, diffusion kinetics, larger spatial temporal scales. Despite notable progress, remain, particularly regarding CV KMC's reliance accurate first-principles data. The integration approaches, automated transfer MLP refinement, presents promising solutions these issues. highlights revolutionize study bridging gap between theoretical experimental observations contributing design more effective sustainable catalysts.

Language: Английский

Investigating the Temperature-Induced Expansion of MIL-53 under Different Gas Environments Using Molecular Simulations DOI
Konstantin Stracke, Jack D. Evans

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 3, 2025

Language: Английский

Citations

0
Balanced optimization of multiple mechanical properties of homogeneous architecture hyperelastic material DOI
Le Chen, Songlin Yu, Changlin Li

et al.

Composites Part A Applied Science and Manufacturing, Journal Year: 2025, Volume and Issue: unknown, P. 108932 - 108932

Published: April 1, 2025

Language: Английский

Citations

0
Computational Modeling of Reticular Materials: The Past, the Present, and the Future DOI Creative Commons
Wim Temmerman,

Ruben Goeminne,

Kuber Singh Rawat

et al.

Advanced Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 26, 2024

Abstract Reticular materials rely on a unique building concept where inorganic and organic units are stitched together giving access to an almost limitless number of structured ordered porous materials. Given the versatility chemical elements, underlying nets, topologies, reticular provide platform design for timely technological applications. have now found their way in important societal applications, like carbon capture address climate change, water harvesting extract atmospheric moisture arid environments, clean energy Combining predictions from computational chemistry with advanced experimental characterization synthesis procedures unlocks strategy synthesize new desired properties functions. Within this review, current status modeling is addressed supplemented topical examples highlighting necessity molecular This review as templated study starting structure realistic material towards prediction functions At end, authors perspective past, present future formulate open challenges inspire model method developments.

Language: Английский

Citations

2
Phase diagram of ZIF-4 from computer simulations DOI
Emilio García Méndez, Rocío Semino

Journal of Materials Chemistry A, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal–organic framework industrial relevance.

Language: Английский

Citations

1
Toward Realistic Simulations of Zeolite Catalytic Processes: A Mini Review DOI Creative Commons
Lulu Li, Xiaofang Xu, Mao Ye

et al.

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 24, 2024

Zeolites are crucial in industrial catalysis, renowned for their unique microporous structures and versatile catalytic properties. However, accurately simulating zeolite-catalyzed processes poses significant challenges due to spatiotemporal complexity, which requires capturing both atomic-level interactions macroscopic phenomena. This review examines recent advancements realistic simulations of zeolite processes, focusing on techniques such as machine learning potentials (MLPs), enhanced sampling methods, kinetic Monte Carlo (KMC) simulations. These computational strategies have substantially improved the accuracy efficiency reaction simulations, addressing traditional limitations associated with complex systems like zeolites. MLPs offer precise potential energy surfaces at lower costs, enabling extended molecular dynamics Enhanced techniques, including umbrella metadynamics, effectively explore rare events landscapes, although success depends careful selection collective variables (CVs). KMC further enhance our understanding by modeling long-term events, diffusion kinetics, larger spatial temporal scales. Despite notable progress, remain, particularly regarding CV KMC's reliance accurate first-principles data. The integration approaches, automated transfer MLP refinement, presents promising solutions these issues. highlights revolutionize study bridging gap between theoretical experimental observations contributing design more effective sustainable catalysts.

Language: Английский

Citations

0