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Specialized Monte Carlo simulation techniques and moment free energy method calculations, capable of treating fractionation exactly, are deployed to study the crystalline phase behaviour of an assembly of spherical particles described by a…
We calculate statistical properties of amorphous polymer chains between crystalline lamellae by self-consistent field model simulations. In our model, an amorphous subchain is modelled as a polymer chain of which ends are grafted onto the…
We investigate the behavior of amorphous silicon under hydrostatic compression using molecular simulations. During compression, amorphous silicon undergoes a discontinuous nonequilibrium transition from a low-density to a high-density…
Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the…
Layered transition-metal trichalcogenides have become one of the research frontiers as two-dimensional magnets and candidate materials used for phase-change memory devices. Herein we report the high-pressure synchrotron X-ray diffraction…
Based on classical nucleation theory, we propose a couple of theoretical models for the nucleation of polymer crystallization, i.e. one for a single chain system (Model S) and the other for a multi-chain system (Model M). In these models,…
Identifying and removing microplastics (MPs) from the environment is a global challenge. This study explores how the colloidal fraction of common MPs behave at aqueous interfaces of liquid crystal (LC) films. We observed polyethylene (PE)…
We generalize a recently investigated lattice model of semiflexible polymers formed under equilibrium polymerization in a solution and conduct a comprehensive investigation of its melting properties. The model is characterized by six…
We present results from density functional theory and computer simulations that unambiguously predict the occurrence of first-order freezing transitions for a large class of ultrasoft model systems into cluster crystals. The clusters…
Understanding phase transitions between crystalline phases of a material is crucial for both fundamental research and potential applications such as phase-change memory. In this study, we investigate the phase transition between GeSe…
We discuss the physics of crystals with small polydispersity near the jamming transition point. For this purpose, we introduce an effective single-particle model taking into account the nearest neighbor structure of crystals. The model can…
Understanding the microstuctural evolution during the sintering process is of high relevance as it is a key part in many industrial manufacturing processes. Simulations are one avenue to achieve this understanding, especially field-resolved…
The existence of second-order structural phase transition in the SnS at a pressure of 16 GPa has been proved theoretically. The calculation is performed using the plane-wave pseudopotential approach to density-functional theory within the…
This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…
We use numerical simulations to study the crystallization of monodisperse systems of hard aspherical particles. We find that particle shape and crystallizability can be easily related to each other when particles are characterized in terms…
The existence of multiple amorphous states, or polyamorphism, remains one of the most debated phenomena in disordered matter, particularly regarding its microscopic origin and impact on glassy dynamics. Profiting of the enhanced data…
The shapes of liquid polystyrene (PS) droplets on viscoelastic polydimethylsiloxane (PDMS) substrates are investigated experimentally using atomic force microscopy for a range of droplet sizes and substrate elasticities. These shapes, which…
The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…
A strategy is developed for generating equilibrated high molecular-weight polymer melts described with microscopic detail by sequentially backmapping coarse-grained (CG) configurations. The microscopic test model is generic but retains…
Nitrogen represents an archetypal example of material exhibiting a pressure driven transformation from molecular to polymeric state. Detailed investigations of such transformations are challenging because of a large kinetic barrier between…