Related papers: Layer-by-layer formation of oligoelectrolyte multi…
Multi-component polymer mixtures are ubiquitous in biological self-organization but are notoriously difficult to study computationally. Plagued by both slow single molecule relaxation times and slow equilibration within dense mixtures,…
Passivating lithium ion battery electrode surfaces to prevent electrolyte decomposition is critical for battery operations. Recent work on conformal atomic layer deposition (ALD) coating of anodes and cathodes has shown significant…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
A discrete-element method (DEM) assembly of virtual particles is calibrated to approximate the behavior of a natural sand in undrained loading. The particles are octahedral, bumpy clusters of spheres that are compacted into assemblies of…
Using molecular dynamics simulations with recently developed importance sampling methods, we show that the differential capacitance of a model ionic liquid based double-layer capacitor exhibits an anomalous dependence on the applied…
A mesoscopic coarse-grain model for computationally-efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elastic chains of beads, with multiparticle collision dynamics for…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
Polymers consisting of more than one type of monomer, known as copolymers, are vital to both living and synthetic systems. Copolymerisation has been studied theoretically in a number of contexts, often by considering a Markov process in…
We present calculations on the deformation of two- and three-layer electret systems. The electrical field is coupled with the stress-strain equations by means of the Maxwell stress tensor. In the simulations, two-phase systems are…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
Mono- and poly-disperse melts of oligomers (average length 10 monomers) of trans-1,4-polyisoprene are simulated in full atomistic detail. The force-field is developed by means of a mixture of ab initio quantum-chemistry and an automatic…
We present a differential rate equation model of chiral polymerization based on a simple copolymerization scheme in which the enantiomers are added to, or removed from, the homochiral or heterochiral chains (reversible stepwise isodesmic…
This paper is concerned with the analysis of effective thermomechanical properties of multi- layered materials of interest for solid oxide fuel cells (SOFC) and lithium ions batteries fabrication. The recently developed asymptotic…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
A model for a monolayer of two types of particles spontaneously forming ordered patterns is studied by a mesoscopic theory and by MC simulations. We assume hard-cores of the same size for both components, short-range attraction long-range…
A three-dimensional model of polydisperse reactive sedimentation is developed by means of a multilayer shallow water approach. The model consists of a variety of solid particles of different sizes and densities, and substrates diluted in…
Polyelectrolyte surfactant mixtures and their interactions with fluid interfaces are an important research field due to their use in technological applications. Most of the existing knowledge on these systems is based on models in which the…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Multi-component polymer systems are important for the development of new materials because of their ability to phase-separate or self-assemble into nano-structures. The Single-Chain-in-Mean-Field (SCMF) algorithm in conjunction with a soft,…