Related papers: Crystallization Inhibitors: Explaining Experimenta…
We report on a large scale computer simulation study of crystal nucleation in hard spheres. Through a combined analysis of real and reciprocal space data, a picture of a two-step crystallization process is supported: First dense, amorphous…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
Crystallization pressure drives deformation and damage in monuments, buildings and the Earth's crust. Even though the phenomenon has been known for 170 years there is no agreement between theoretical calculations of the maximum attainable…
This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…
We develop a preconditioner for the linear system arising from a finite element discretization of the Phase Field Crystal (PFC) equation. The PFC model serves as an atomic description of crystalline materials on diffusive time scales and…
Salt crystallization is a major cause of weathering of artworks, monuments and rocks. Damage will occur if crystals continue to grow in confinement, i.e. within the pore space of these materials generating mechanical stresses. We report on…
Freezing is a fundamental physical phenomenon that has been studied over many decades; yet the role played by surfaces in determining nucleation has remained elusive. Here we report direct computational evidence of surface induced…
Motivated by old experiments on colloidal suspensions, we report molecular dynamics simulations of assemblies of hard spheres, addressing crystallization and glass formation. The simulations cover wide ranges of polydispersity s (standard…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
Sandpiles have become paradigmatic systems for granular flow studies in statistical physics. New directions of investigations are discussed here. Rather than varying the nature of the pile (sand, salt, rice,..) we have investigated changes…
In the present work, crystallization in melts and poor-solvent solutions of semiflexible polymers with different concentration was studied by means of dissipative particle dynamics simulation technique. We use a coarse-grained polymer model…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Crystal precipitation from aqueous solution occurs through multiple pathways. Besides the classical ion-by-ion addition, non-classical crystallization mechanisms, such as multi-ion polymer and nano-particle attachment, could be of great…
Ion complexes hold the key for various energy transfer and communication systems in nature and industries. Achieving controllable mechanical and electrical properties in these complex systems is highly desirable but remains challenging. In…
We report on salt-dependent interaction potentials of a single charged particle suspended in a binary liquid mixture above a charged wall. For symmetric boundary conditions (BC) we observe attractive particle-wall interaction forces which…
We use computer simulations to investigate the effect of salt on homogeneous ice nucleation. The melting point of the employed solution model was obtained both by direct coexistence simulations and by thermodynamic integration from previous…
Flow-stabilized solids are a class of fragile matter that forms when a dense suspension of colloids accumulates against a semi-permeable barrier, for flow rates above a critical value. In order to probe the effect of particle size on the…
In this work we consider the semi-batch process of precipitation of calcium carbonate solids from a solution containing calcium ions by adjusting the pH of the solution. The change in pH is induced either by the addition of alkaline…
We study the response of materials with nanoscale pores containing sodium chloride solutions, to cycles of relative humidity (RH). Compared to pure fluids, we show that these sorption isotherms display much wider hysteresis, with a shape…
Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystals is constrained to a value close to the minimum…