相关论文: Unveiling ZIF-8 nucleation mechanisms through mole…
New metal-organic frameworks (MOFs) are periodically synthesized all over the world due to the wide range of societally and environmentally relevant applications they possess. However, the mechanisms and thermodynamics associated to MOF…
Zn(imidazolate)$_2$ metal-organic frameworks (MOFs) exhibit a remarkable degree of polymorphism. Because of their promising industrial applications, many research groups have investigated phase transitions, phase diagram and relative…
We employ all-atom well-tempered metadynamics simulations to study the mechanistic details of both the early stages of nucleation and crystal decomposition for the benchmark metal-organic framework ZIF-8. To do so, we developed and…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…
We investigate the microscopic mechanism of the thermally induced ambient pressure ordered-disordered phase transitions of two zeolitic imidazolate frameworks of formula Zn(C$_3$H$_3$N$_2$)$_2$: a porous (ZIF-4) and a dense, non-porous…
Glass formation in Zeolitic Imidazolate Frameworks (ZIFs) has garnered significant attention in the field of Metal-Organic Frameworks (MOFs) in recent years. Numerous works have been conducted to investigate the microscopic mechanisms…
Nucleation, the pivotal first step of crystallization, governs essential characteristics of crystallization products, including size distribution, morphology, and polymorphism. While understanding this process is paramount to the design of…
Decoding the self-assembly mechanism of metal-organic frameworks is a crucial step in reducing trial-and-error tests in their synthesis protocols. Atomistic simulations have proven essential in revealing molecular-level features of MOF…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Zeolitic Imidazolate Frameworks (ZIFs) are a family of metal--organic frameworks that feature metal centers tetrahedrally linked to imidazole-based ligands and adopt zeolite-like topologies. ZIFs formed by Zinc cations and imidazolate…
The growth process of metal-organic frameworks (MOFs) defines their properties for functional applications. However, it is very plausible that defects may occur during the crystallization of even seemingly perfect MOFs, such as ZIF-8, and…
Recently, there have been significant advancements in the study of Metal-Organic Frameworks (MOFs), particularly in the discovery of glassy states in zeolitic imidazolate frameworks (ZIFs), a subset of MOFs. However, the correlation between…
The synthesis of metal-organic frameworks (MOFs) in a monolithic morphology is a promising way to achieve the transition of this class of materials from academia to industrial applications. The sol-gel process has been widely employed to…
Metal--organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields covering engineering, physics, chemistry, biology and medicine. Research so far has focused almost entirely on…
The urgent need for sustainable and innovative approaches to mitigate the increasing levels of atmospheric CO$_2$ necessitates the development of efficient methods for its removal. In this study, we focus on the synthesis and…
Theoretical studies on the experimental feasibility of hypothetical Zeolitic Imidazolate Frameworks (ZIF) have focused so far on relative energy of various polymorphs, by energy minimization at the quantum chemical level. We present here a…
Lithium fluoride (LiF) is a critical component for stabilizing lithium metal anode and high-voltage cathodes towards the next-generation high-energy-density lithium batteries. Recent modeling study reported the formation of wurtzite LiF…
Metal-organic framework (MOF) thin-films show unmatched promise as smart membranes and photo-catalytic coatings. However, their nucleation and growth resulting from intricate molecular assembly processes are not well understood, yet crucial…
Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…
Despite numerous efforts from numerical approaches to complement experimental measurements, several fundamental challenges have still hindered one's ability to truly provide an atomistic picture of the nucleation process in nanocrystals.…