Related papers: Microstructure Effects on Performance and Deactiva…
Multi-phase material are frequently applied in a wide variety of products, as they posses a unique set of properties by combining two or more distinct phases at the level of the microstructure. Although the macroscopic stiffness and…
Detonation of a three-dimensional reactive non-isotropic molecular crystal is modeled using molecular dynamics simulations. The detonation process is initiated by an impulse, followed by the creation of a stable fast reactive shock wave.…
We explore the microstructure and phase behavior of confined soft colloids which can actively switch their interactions at a predefined kinetic rate. For this, we employ a reaction-diffusion approach based on a reactive dynamical…
We discuss how structural disorder and amorphization affects solid-state diffusion, and consider zirconolite as a currently important case study. By performing extensive molecular dynamics simulations, we disentangle the effects of…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…
It is shown that surface conduction can stabilize electrodeposition in random, charged porous media at high rates, above the diffusion-limited current. After linear sweep voltammetry and impedance spectroscopy, copper electrodeposits are…
Atomic nuclei are complex, quantum many-body systems whose structure manifests itself through intrinsic quantum states associated with different excitation modes or degrees of freedom. Collective modes (vibration and/or rotation) dominate…
Based on a microscopic model of nonequilibrium carrier generation in a leaky dielectric, we analytically derive hysteresis loops for the dielectric response of non-polar, non-ferroelectric materials. We demonstrate how complex dielectric…
Complex biological and physical transport processes are often described through systems of interacting particles. Excluded-volume effects on these transport processes are well studied, however the interplay between volume exclusion and…
Confinement strongly influences electrochemical systems, where structural control has enabled advances in nanofluidics, sensing, and energy storage. In electric double-layer capacitors (EDLCs), or supercapacitors, energy density is governed…
Engineering molecular systems that exhibit complex behavior requires the design of kinetic barriers. For example, an effective catalytic pathway must have a large barrier when the catalyst is absent. While programming such energy barriers…
We numerically investigate collective ordering and disordering effects for vortices in type-II superconductors interacting with square and triangular substrate arrays under a dc drive that is slowly rotated with respect to the fixed…
We study analytically the dynamics and the micro-structural changes of a host medium caused by a driven tracer particle moving in a confined, quiescent molecular crowding environment. Imitating typical settings of active micro-rheology…
Catalysis has entered everyday life through a number of technological processes relying on different catalytic systems. The increasing demand for such systems requires rationalization of the use of their expensive components, like noble…
The interactions of a protein, its phase behavior, and ultimately, its ability to function, are all influenced by the interactions between the protein and its hydration waters. Here we study proteins with a variety of sizes, shapes,…
Derivation of macroscopic models for advection-diffusion processes in the presence of dominant heterogeneous (e.g., surface) reactions using homogenisation theory or volume averaging is often deemed unfeasible due to the strong coupling…
We consider the homogenisation of a coupled Stokes flow and advection-reaction-diffusion problem in a perforated domain with an evolving microstructure of size $\varepsilon$. Reactions at the boundaries of the microscopic interfaces lead to…
An assumption in micromechanical analysis of polymers is that the constitutive polymeric media is non-porous. Non-porosity of media, however, is merely a simplifying assumption. In this paper, we neglect this assumption and studied polymer…
This paper exposes an extension of an activation model previously published by the authors. When particles arranged along the compression axis of a sheared suspension, they may overcome the electrostatic repulsion and form force chains…
Homogenization is a technique for the analysis of complex materials by replacing them with equivalent homogeneous materials that exhibit similar properties. By constructing a three-dimensional (3D) porous material model and employing…