Related papers: Liquid Metal-Organic Frameworks
Metal organic frameworks are porous materials composed of metal ions or clusters coordinated by organic molecules. As a response to applied uniaxial pressure, molecules of straight shape in the framework start to buckle. Under sufficiently…
Research methods and procedures are core aspects of the research process. Metadata focused on these components is critical to supporting the FAIR principles, particularly reproducibility. The research reported on in this paper presents a…
We have theoretically investigated the elastic properties of three topologically identical zeolitic imidazolate frameworks: ZIF-4, ZIF-62 and TIF-4, by means of ab initio calculations. The ZIFs are a subset of metal organic frameworks…
Synthesizing new metal-organic frameworks (MOFs) is a challenging task, as the size, morphology, polymorph and type and number of defects present on the synthesis product may depend on many variables, including temperature, solvent,…
The advent of pi-stacked layered metal-organic frameworks (MOFs) opened up new horizons for designing compact MOF-based devices as they offer unique electrical conductivity on top of permanent porosity and exceptionally high surface area.…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
Structural transitions in melts as well as their dynamics are considered. It is supposed that liquid represents the solution of relatively stable solid-like locally favored structures (LFS) in the surrounding of disordered normal-liquid…
Liquid crystals are synthetic and biological viscoelastic anisotropic soft matter materials that combine liquid fluidity with crystal anisotropy and find use in optical devices, sensor/actuators, lubrication, super-fibers. Frequently…
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…
Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise chemical functionalities, extending their applicability in…
Monolithic metal-organic frameworks (MOFs), which have a continuous structure composed of small primary MOF particles and amorphous networks, are demonstrated to possess larger pore volume and thus better larger gas uptake capacity compared…
Perovskite metal-organic frameworks (MOFs) have recently emerged as potential candidates for multiferroicity. However, the compounds synthesized so far possess only weak ferromagnetism and low polarization. Additionally, the very low…
Metal-organic frameworks (MOFs) with ultra-small pores offer an optimal environment to effectively capture guest molecules such as CO2. Subtle local dynamics of their frameworks, either throughout reorientation of functional groups grafted…
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…
Crystal structure prediction (CSP) has proven to be a highly effective route for discovering new materials. Substantial advancements have been made in CSP of inorganic and molecular crystals, while hybrid materials, including metal-organic…
In a world where capture and separation processes represent above 10% of global energy consumption, novel porous materials, such as Metal-Organic Frameworks (MOFs) used in adsorption-based processes are a promising alternative to dethrone…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…
A wide range of materials can exist in microscopically disordered solid forms, referred to as amorphous solids or glasses. Such materials -- oxide glasses and metallic glasses, to polymer glasses, and soft solids such as colloidal glasses,…
The compressive properties of metal-organic framework (MOF) crystals are not only crucial for their densification but also key in determining their performance in many applications. We herein investigated the mechanical responses of a…
Generative models and machine learning promise accelerated material discovery in MOFs for CO2 capture and water harvesting but face significant challenges navigating vast chemical spaces while ensuring synthetizability. Here, we present…