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Metallic Solids

Metallic Solids

Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....

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Synthesis and Characterization of Functionalized Metal-organic Frameworks

Synthesis and Characterization of Functionalized Metal-organic Frameworks

Published on: September 5, 2014

Pore Structure Compartmentalization for Advanced Characterization of Metal-Organic Framework Materials.

Shivam Parashar¹, Alexander V Neimark¹

¹Department of Chemical and Biochemical Engineering, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854, United States.

Journal of Chemical Information and Modeling

|February 5, 2024

Summary

This study introduces an automated algorithm for pore network compartmentalization in metal-organic frameworks (MOFs). This method enhances the analysis of MOF properties by accurately assessing pore accessibility for guest molecules.

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Synthesis and Characterization of Functionalized Metal-organic Frameworks

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Synthesis of Single-Crystalline Core-Shell Metal-Organic Frameworks

Synthesis of Single-Crystalline Core-Shell Metal-Organic Frameworks

Published on: February 10, 2023

Area of Science:

Materials Science
Nanotechnology
Computational Chemistry

Background:

Metal-organic frameworks (MOFs) are versatile nanoporous materials with applications in adsorption, separation, catalysis, and storage.
The functional properties of MOFs are dictated by their intricate 3D pore networks, yet real-world MOF materials often deviate from ideal crystalline structures.
Evaluating the precise pore accessibility and degree of crystallinity is crucial for optimizing MOF performance.

Purpose of the Study:

To develop an automated algorithm for pore network compartmentalization in MOFs.
To enable accurate calculations of fingerprint isotherms for a more precise evaluation of MOF properties.
To provide a robust method for analyzing the structural complexity and guest accessibility in MOFs.

Main Methods:

Development of an automated algorithm for partitioning MOF unit cells into realistically shaped compartments.
Utilizing geometric pore size distribution for compartment definition.
Application of the algorithm to diverse MOF structures, including Cu-BTC, IRMOF-1, UiO-66, PCN-224, ZIF-412, and the CoRE MOF database.

Main Results:

Successful implementation of an automated pore network compartmentalization algorithm.
Demonstration of the algorithm's effectiveness across a range of MOF structures with varying complexities.
Establishment of a prerequisite for calculating fingerprint isotherms, improving the analysis of MOF pore accessibility.

Conclusions:

The developed automated algorithm provides an efficient and accurate method for pore network compartmentalization in MOFs.
This advancement facilitates a more reliable assessment of MOF properties by enabling precise fingerprint isotherm calculations.
The method is broadly applicable to various MOF systems, aiding in the design and optimization of MOF-based materials.