MOFs in Motion: Piezoelectricity and Rotational Dynamics of linkers in Metal-Organic Frameworks

Metal–organic frameworks (MOFs) are a class of hybrid materials with metal-based inorganic nodes connected by organic linkers via strong coordination bonds. These building blocks can be arranged in 3-D crystalline lattices to synthesize structures with varying pore sizes and a variety of structures (tuneability). These hybrid materials possess...

Functional materials for MEMS based gas sensors

A MEMS gas sensor consists of a transducer, mainly a resistive or capacitive transducer coated with a thin film of specific functional materials. Functional materials can change their electrical, optical, magnetic, or mechanical properties based on the stimuli received. In a chemi-resistive or chemi-capacitive gas sensing system, thin film of...

Emergent rotational dynamics and optical properties of metal–organic frameworks

Metal–organic frameworks (MOFs) are ordered arrays of polytopic organic ligands, commonly called linkers, which interconnect metal-based inorganic building units via coordination bonds. The highly precise assembly of well defined building blocks into extended 3-D networks, known as reticular chemistry, has allowed researchers in this field to...

Molecular simulation of tunable materials: Metal-organic frameworks & ionic liquids theory & application

Undoubtedly, materials that can be tuned on a molecular level offer tremendous opportunities. However, to understand and customize such materials is challenging. In this context, molecular simulation can be helpful. The work presented in this thesis deals with two types of materials, Metal-Organic Frameworks and Ionic Liquids, and the study with...

Understanding metal-organic frameworks for photocatalytic solar fuel production

The fascinating chemical and physical properties of MOFs have recently stimulated exploration of their application for photocatalysis. Despite the intense research effort, the efficiencies of most photocatalytic MOFs for solar fuel generation are still very modest. In this introduction we analyse the current status of the field and stress the...

Metal-Organic Frameworks for solar energy utilization

The research strategy followed in this work was inspired by natural photosynthesis that, for simplicity, can be divided into three principal steps: (i) efficient light absorption at wavelengths abundant in the solar light; (ii) long-lived charge separation achieved by funnelling of the photogenerated electrons away from the light-absorbing...

Molecular simulations in microporous materials: Adsorption and separation

The adsorption of water on hydrophobic zeolites such as silicalite and on hydrophilic MOF (metal-organic framework), Cu-BTC, is completely different, as described in chapters 2 and 4. While in hydrophobic materials water adsorption isotherms are very steep and difficult to measure, both experimentally and by simulation, in hydrophilic materials...