Detailed modeling of the methanol synthesis combining theoretical surface kinetics, catalyst structural changes, and a broad experimental validation.

A phase-field model is proposed to simulate corrosion kinetics under a dualoxidant atmosphere. It will be demonstrated that the model can be applied to simulate corrosion kinetics under oxidation, sulfidation and simultaneous oxidation/sulfidation processes. Phase-dependent diffusivities are incorporated in a natural manner and allow more realistic modeling as the diffusivities usually differ b...

The interaction of RNAs and their ligands strongly depends on folding kinetics and thus requires explanations that go beyond thermodynamic effects. Whereas the computational prediction of minimum energy secondary structures, and even RNA–RNA and RNA–ligand interactions, are well established, the analysis of their kinetics is still in its infancy. Due to enormous conformation spaces, the exact a...

The enzymatic hydrolysis of cellulose to glucose by cellulases is one of the major steps involved in the conversion of lignocellulosic biomass to yield biofuel. This hydrolysis by cellulases, a heterogeneous reaction, currently suffers from some major limitations, most importantly a dramatic rate slowdown at high degrees of conversion. To render the process economically viable, increases in hyd...

Introduction With the advances in fast MR imaging techniques, it is possible to monitor the traversal of a MR contrast agent within tissues at short time intervals (of the order of a few seconds or less), thereby allowing the possibility to study blood flow at the tissue level. Dynamic contrastenhanced MRI (DCE MRI) is emerging as a promising approach for in vivo assessment of tissue microcircu...

Hyperpolarized (13)C MR measurements have the potential to display non-linear kinetics. We have developed an approach to describe possible non-first-order kinetics of hyperpolarized [1-(13)C] pyruvate employing a system of differential equations that agrees with the principle of conservation of mass of the hyperpolarized signal. Simultaneous fitting to a second-order model for conversion of [1-...

BACKGROUND Calcium-binding proteins (CBPs) are instrumental in the control of Ca2+ signaling. They are the fastest players within the Ca2+ toolkit responding within microseconds to [Ca2+] changes. The CBPs compete for Ca2+ which plays a direct role in modulating Ca2+ transients and the resulting biochemical message. The kinetic properties of the CBPs have to be known to have a good understandin...

Approved: Thesis Supervisor Title and Department

The construction of dynamic metabolic models at reaction network level requires the use of mechanistic enzymatic rate equations that comprise a large number of parameters. The lack of knowledge on these equations and the difficulty in the experimental identification of their associated parameters, represent nowadays the limiting factor in the construction of such models. In this study, we compa...

Multi-functionalization of catalytically-active nanomaterials provides a valuable tool for enhancing reaction yield by shifting reaction equilibrium, and potentially also by adjusting reaction-diffusion kinetics. For example, multi-functionalization of mesoporous silica to make the interior pore surface hydrophobic can enhance yield in dehydration reactions. Detailed molecular-level modeling to...