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...

Predicting protein retention in ion-exchange chromatography using an open source QSPR workflow

Protein-based biopharmaceuticals require high purity before final formulation to ensure product safety, making process development time consuming. Implementation of computational approaches at the initial stages of process development offers a significant reduction in development efforts. By preselecting process conditions, experimental...

Biopolymer nanocomposites: lessons from structure-property relationships

The urgent need to address sustainability within material science, driven by global environmental concerns over pollution, climate change, and resource scarcity, has led to a growing interest in bio-based materials. This thesis explores the potential of biopolymers as alternatives to non-renewable resources, specifically the ones derived from...

Novel Covalent Organic Frameworks for the Energy Transition

Covalent organic frameworks (COFs) are a subclass of hyper-crosslinked polymers that contain ordered nanoporosity within their polymer network. Control over pore size and shape, as well as structure regularity, is obtained through careful selection of the monomeric building blocks and the synthesis reaction conditions. This has led to a vast...

Advanced Composites Inspired by Biological Structures and Functions in Nature: Architecture Design, Strengthening Mechanisms, and Mechanical-Functional Responses

The natural design and coupling of biological structures are the root of realizing the high strength, toughness, and unique functional properties of biomaterials. Advanced architecture design is applied to many materials, including metal materials, inorganic nonmetallic materials, polymer materials, and so on. To improve the performance of...

Structure and dynamics of urban freight truck movements: A complex network theory perspective

Knowledge of the core structure and inherent dynamics of urban freight transport systems is important for the development of policies, aimed at improving the livability and sustainability of cities. The past decade has witnessed a great deal of efforts into analyzing the geographic structure of urban freight transport systems. However, in...

Holistic computational design within additive manufacturing through topology optimization combined with multiphysics multi-scale materials and process modelling

Additive manufacturing (AM) processes have proven to be a perfect match for topology optimization (TO), as they are able to realize sophisticated geometries in a unique layer-by-layer manner. From a manufacturing viewpoint, however, there is a significant likelihood of process-related defects within complex geometrical features designed by TO...

Setting bounds for in-plane shear induced fiber angle deviations in bi-axial non-crimp fabrics

For pick-and-place processes to become widely implemented in industry a consistent and acceptable product quality needs to be achieved. In the state of the art it is assumed that reinforcements will be in perfect condition at the start of forming or draping. In reality the handling process can already result in undesired deformations. The...

Structural Controllability of Switching Max-Plus Linear Systems

We introduce a framework for studying controllability properties of discrete-event systems modelled as switching max-plus linear systems. In this framework, we generalise the notion of structural controllability to include the switching phenomenon. Such models provide an additional discrete input to change the synchronisation and/or ordering...

Synthesis of tri-aryl ketone amine isomers and their cure with epoxy resins

Isomeric tri-aryl ketone amines, 1,3-bis(3-aminobenzoyl)benzene (133 BABB), 1,3-bis(4-aminobenzoyl)benzene (134 BABB), and 1,4-bis(4-aminobenzoyl)benzene (144 BABB) are synthesized and cured with diglycidyl ether of bisphenol A and diglycidyl ether of bisphenol F in this work. Differential scanning calorimetry and near-infrared spectroscopy...

Tailoring the free volume of all-aromatic polyimide membranes for CO2/CH4 gas separation

Efficient and cost-effective technologies that will enable separation and capture of CO2 are needed. The development of high-performance all-aromatic poly(ether)imide (P(E)I) membranes is attractive as they offer a large degree of design freedom and they are cheap to operate. However, the molecular design rules towards P(E)I membranes that...

Barium disilicide: Development of a novel, low cost and earth abundant absorber material for thin film solar cell applications

In the ongoing search for (new) highly efficient and cheap photovoltaic materials, orthorhombic barium disilicide has sparked recent interest. Studies have shown that BaSi2 exhibits good electrical properties, a bandgap of 1.3 eV and a high absorption coefficient. However, these studies have mainly been performed on molecular beam epitaxially...

Printing a stainless steel bridge: An exploration of structural properties of stainless steel additive manufactures for civil engineering purposes

The potential of additive manufacturing is great: highly complex and efficient structures can be manufactured with hardly any waste material. While high-tech industries such as aviation and medicine have already embraced additive manufacturing, civil engineering is lagging behind. Research on the structural properties of additive manufactures in...

Revisiting the Al/Al?O? interface: Coherent interfaces and misfit accommodation

We study the coherent and semi-coherent Al/?-Al2O3 interfaces using molecular dynamics simulations with a mixed, metallic-ionic atomistic model. For the coherent interfaces, both Al-terminated and O-terminated nonstoichiometric interfaces have been studied and their relative stability has been established. To understand the misfit accommodation...

An Analytical Model to Extract Wind Turbine Blade Structural Properties for Optimization and Up-scaling Studies

A wind turbine blade has a complex shape and consists of different elements with dissimilar material properties. To do any aeroelastic simulation, the structural properties of the blade such as stiffnesses and mass per unit length should be known in advance, and extracting these properties is a difficult task. This paper presents an analytical...

Structural and electrical properties of dynamically compacted all-solid-state rechargeable lithium ion battery components