Related papers: Microstructure Effects on Performance and Deactiva…
Catalytically active macromolecules are envisioned as key building blocks in development of artificial nanomotors. However, theory and experiments report conflicting findings regarding their dynamics. The lack of consensus is mostly caused…
Although significant insights have been obtained into chemical and physical properties that govern to the performance of catalysts in traditional thermal processes, the work on electro-, photo-, or plasma-catalytic approaches has been…
It is widely known that hydrogels, a class of soft materials made of a polymer chain network, are prone to fatigue failure. To understand the underlying mechanism, here we simulate polymer scission and fatigue initiation in the vicinity of…
Differential shrinkage in particulate quasi-brittle materials causes microcracking which reduces durability in these materials by increasing their mass transport properties. A hydro-mechanical three-dimensional periodic network approach was…
The thermoelectric power factor of hierarchically nanostructured materials is investigated using the nonequilibrium Greens function method for quantum transport, including interactions of electrons with acoustic and optical phonons. We…
The dynamics of particles interacting by key-lock binding of attached biomolecules are studied theoretically. Examples of such systems include DNA-functionalized colloids as well as nanoparticles grafted with antibodies to cell membrane…
Unravelling the origins of single-atom catalyst reactivity is a central challenge in heterogeneous catalysis research. A key question is whether the activity arises solely from atomic isolation or from distinct structural and electronic…
In this research, multi-physics topology optimization is employed to achieve the detailed design of a lightweight porous linear actuation mechanism that harnesses energy through laser activation. A multiscale topology optimization…
When reactive fluids flow through a dissolving porous medium, conductive channels form, leading to fluid breakthrough. This phenomenon is important in geologic carbon storage, where the dissolution of CO2 in water increases the acidity and…
In this paper, we present a continuation of our research on modeling electrolyte solutions within charged slit pores. We make use of the model developed by Blossey et al., which takes into account the structural interactions between ions…
Porous electrodes are found in energy storage devices such as supercapacitors and pseudocapacitors. However, the effect of electrode-pore-size distribution over their energy storage properties remains unclear. Here, we develop a model for…
Dynamical reaction-diffusion processes and meta-population models are standard modeling approaches for a wide variety of phenomena in which local quantities - such as density, potential and particles - diffuse and interact according to the…
The mussel thread-plaque system exhibits strong adhesion and high ductility, allowing it to adhere to various surfaces. While the microstructure of plaques has been thoroughly studied, the effect of their unique porous structure on…
In energetic materials, the localization of energy into "hotspots" when a shock wave interacts with the material's microstructure is known to dictate the initiation of chemical reactions and detonation. Recent results have shown that,…
The rising demand for high-performing batteries requires new technological concepts. To facilitate fast charge and discharge, hierarchically structured electrodes offer short diffusion paths in the active material. However, there are still…
Force-driven chemical reactions have emerged as an attractive platform for diverse applications in polymeric materials. However, the network topologies necessary for efficiently transducing macroscopic forces to the molecular scale are not…
During evaporation in porous media, two types of corner films are distinguished. A continuous corner film is connected to the bulk liquid, while a discontinuous one is not. To disclose their effects on evaporation in porous media, a pore…
This study explores the role that the microstructure plays in determining the macroscopic static response of porous elastic continua and exposes the occurrence of position-dependent nonlocal effects that are strictly correlated to the…
We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representative of technological CO oxidation (~1 atm, 300-600 K) we…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…