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Turbulent mixing is a physical process of fundamental importance in high-speed premixed flames. This mixing results in enhanced transport of temperature and chemical scalars, leading to potentially large changes in flame structure and…
A Chain of Springs and Masses (CSM) model is used in the interpretation of molecular dynamics (MD) simulations of movement of atoms in orientated FCC crystals. A force of dynamic origin is found that is perpendicular to the direction of the…
Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in…
Training diffusion models is always a computation-intensive task. In this paper, we introduce a novel speed-up method for diffusion model training, called, which is based on a closer look at time steps. Our key findings are: i) Time steps…
Methods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding-up the conformational sampling and free energy calculation of large and soft systems with a plethora of energy…
The stochastic dynamics of colloidal particles with surface activity--in the form of catalytic reaction or particle release--and self-phoretic effects is studied analytically. Three different time scales corresponding to inertial effects,…
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…
We investigate the jump motion among potential energy minima of a Lennard-Jones model glass former by extensive computer simulation. From the time series of minima energies, it becomes clear that the energy landscape is organized in…
Anharmonic inter-atomic potential x to power of n, n>1, has been used in molecular dynamics (MD) simulations of stress dynamics of FCC oriented crystal. The model of the chain of masses and springs is found as a convenient and accurate…
Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its position or element. We propose a generative model, Wyckoff…
The diffraction of fast atoms at crystal surfaces is ideal for a detailed investigation of the surface electronic density. However, instead of sharp diffraction spots, most experiments show elongated streaks characteristic of inelastic…
Phase field crystal (PFC) models constitute a field theoretical approach to solidification, melting and related phenomena at atomic length and diffusive time scales. One of the advantages of these models is that they naturally contain…
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a…
Solubility and interfacial energy are two fundamental parameters underlying the competitive nucleation of polymorphs. However, solubility measurement of metastable phases comes with a risk of solventmediated transformations which can render…
The collective diffusion effects in system of a colloidal particles in a liquid crystal has been proposed. In this article described peculiarity of collective diffusion colloidal particles in a liquid crystal, which can be observe…
In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…
We apply a simple dynamical density functional theory, the phase-field crystal (PFC) model of overdamped conservative dynamics, to address polymorphism, crystal nucleation, and crystal growth in the diffusion-controlled limit. We refine the…
Periodic material or crystal property prediction using machine learning has grown popular in recent years as it provides a computationally efficient replacement for classical simulation methods. A crucial first step for any of these…
The phase diagram of soft spheres with size dispersion has been studied by means of an optimized Monte Carlo algorithm which allows to equilibrate below the kinetic glass transition for all sizes distribution. The system ubiquitously…
Crystal structures can be predicted from first-principles using ab initio random structure searching AIRSS and density functional theory (DFT). AIRSS provides a method to sample the potential energy landscape and DFT provides a robust and…