Related papers: Simulating Crystallization in a Colloidal System U…
We study polymorph selection in a model of charged colloids, with a focus on the higher-order structure prior to and during nucleation. Specifically, we carry out molecular dynamics simulations of a repulsive Yukawa system with a slightly…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
The correlation buildup and the formation dynamics of the shell structure in a spherically confined one-component plasma are studied. Using Langevin dynamics simulations the relaxation processes and characteristic time scales and their…
We have carried out computer simulations of overcompressed suspensions of hard monodisperse ellipsoids and observed their crystallization dynamics. The system was compressed very rapidly in order to reach the regime of slow, glass-like…
We study the melting behavior of charged colloidal crystals, using a simulation technique that combines a continuous mean-field Poisson-Boltzmann description for the microscopic electrolyte ions with a Brownian-dynamics simulation for the…
We developed a computer vision-based methodology to achieve precise 3D segmentation and tracking of superbubbles within magnetohydrodynamic simulations of the supernova-driven interstellar medium. Leveraging advanced 3D transformer models,…
Molecular dynamics computer simulations are used to investigate thedynamics of a binary mixture of charged (Yukawa) particles with a size-ratio of 1:5. We find that the system undergoes a phase transition where the large particles…
In this work, we present an efficient framework that combines machine learning potential (MLP) and metadynamics to explore multi-dimensional free energy surfaces for investigating solid-solid phase transition. Based on the spectral…
We simulate the dynamics, including laser cooling, of 3D ion crystals confined in a Penning trap using a newly developed molecular dynamics-like code. The numerical integration of the ions' equations of motion is accelerated using the fast…
In recent decades, computer simulations have found increasingly widespread use as powerful tools of studying phase transitions in wide variety of systems. In the particular and very important case of aqueous systems, the commonly used…
Crystallization in a dense suspension of anisotropic spherical colloidal particles with a Yukawa potential is numerically investigated in a two-dimensional plane. It is found that a strong anisotropy can hinder the particles from…
Predicting crystal nucleation is among the most significant long--standing challenges in condensed matter. In the system most studied (hard sphere colloids), the comparison between experiments performed using static light scattering and…
Systems with long-range interactions quenched into a metastable state near the pseudospinodal exhibit nucleation that is qualitatively different than the classical nucleation observed near the coexistence curve. We have observed nucleation…
A widely spread method of crystal preparation is to precipitate it from a supersaturated solution. In such a process, control of solution concentration is of paramount importance. Nucleation process, polymorph selection, and crystal habits…
We investigate the driven states of a two-dimensional crystal whose ground state can be tuned through a square-triangular transition. The depinning of such a system from a quenched random background potential occurs via a complex sequence…
Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…
We study the phase ordering dynamics of a two dimensional model colloidal solid using molecular dynamics simulations. The colloid particles interact with each other with a Hamaker potential modified by the presence of equatorial "patches"…
Dominating finite-range interactions in many-body systems can lead to intriguing self-ordered phases of matter. Well known examples are crystalline solids or Coulomb crystals in ion traps. In those systems, crystallization proceeds via a…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…