Related papers: Modelling the Pb release during Portland cement al…
Wettability is a pore-scale property that impacts the relative movement and distribution of fluids in a porous medium. There are reservoir fluids that provoke the surface within pores to undergo a wettability change. This wettability…
The fabrication of perovskite oxide free-standing films (membranes) by lift-off methods using water-soluble sacrificial layers is appealing because of the new mechanical degrees of freedom that these membranes present over conventional…
Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…
It is generally observed that electrical transport properties of simple liquid metal based alloys can be explained well in terms of Faber-Ziman theory, 2kF scattering model and finite mean free path approach. However, these approaches give…
The geometric properties of $\mathrm{Pb-MnO_2}$ composite electrodes are studied, and a general formula is presented for the length of the triple phase boundary (TPB) on two dimensional (2D) composite electrodes using sphere packing and…
We present an extensive analysis of the relaxation dynamics of entangled linear polymer melts via long-time molecular dynamics simulations of a generic bead-spring model. We study the mean-squared displacements, the autocorrelation function…
The phase field crystal (PFC) model captures the elastic and topological properties of crystals with a single scalar field at small undercooling. At large undercooling, new foam-like behavior emerges. We characterize this foam phase of the…
Pressure-volume-temperature data, along with dielectric relaxation measurements, are reported for a series of polychlorinated biphenyls (PCB), differing in the number of chlorine atoms on their phenyl rings. Analysis of the results reveals…
We describe an SPH model for chemical enrichment and radiative cooling in cosmological simulations of structure formation. This model includes: i) the delayed gas restitution from stars by means of a probabilistic approach designed to…
The ecophysiological response of plants to environmental heavy metal stress is indicated by the profile of its tissue HM concentrations (Cp) versus the concentration of the HM in the substrate (Cs). We report a systems biology approach to…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…
The modeling and simulation of heat source trajectories through phase-change materials is a relevant problem both for space exploration and for terrestrial climate research, among other fields. In space, the DLR and NASA are both interested…
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of various Moco model systems on structural relaxation and the…
Solvent exchange is a controlled process for dilution-induced phase separation. This work utilizes the solvent exchange method to reveal the effect of the mixing dynamics on the asphaltene precipitation process under 20 different mixing…
This paper describes the mechanism of defect-mediated relaxation in a dodecagonal square-triangle random tiling phase exhibited by a simulated binary mixture of soft discs in 2D. We examine the internal transitions within the elementary…
Translocation of a polymer out of curved surface or membrane is studied via mean first passage time approach. Membrane curvature gives rise to a constraint on polymer conformation, which effectively drives the polymer to the outside of…
A constitutive model based on the combination of damage mechanics and plasticity is developed to analyse the failure of concrete structures. The aim is to obtain a model, which describes the important characteristics of the failure process…
Introduction of interstitial dopants has opened a new pathway to optimize nanoparticle catalytic activity for, e.g., hydrogen evolution/oxidation and other reactions. Here, we discuss the stability of a property-enhancing dopant, B,…
The aim of this paper is to further develop mathematical models for bleb formation in cells, including cell-membrane interactions with linker proteins. This leads to nonlinear reaction-diffusion equations on a surface coupled to fluid…
Morphologies in phase separating systems can significantly influence the final properties of materials. We present extensive Monte Carlo (MC) simulation results on the segregation kinetics of the critical binary (AB) mixture with a fraction…