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The first and maybe the most important step in designing a model-based predictive controller is to develop a model that is as accurate as possible and that is valid under a wide range of operating conditions. The sugar boiling process is a…
We present an idea for creation of a crystalline undulator and report its first realization. One face of a silicon crystal was given periodic micro-scratches (trenches) by means of a diamond blade. The X-ray tests of the crystal deformation…
We perform extensive monomer-resolved computer simulations of suitably-designed amphiphilic dendritic macromolecules over a broad range of densities, proving the existence and stability of cluster crystals formed in these systems, as…
We developed a rapid polymorphic screening approach based on contracting sessile microdroplets which offers several advantages: (1) achieves very high supersaturation to facilitate formation of metastable forms (2) allows systematic…
An iterative algorithm based on Monte Carlo method is used to model thin film growth of AB type molecule and crystallization. Primarly, PVD technique is investigated since it is one of the most preferred on thin film growth processes. The…
The formation of crystals has proven to be one of the most challenging phase transformations to quantitatively model - let alone to actually understand - be it by means of the latest experimental technique or the full arsenal of enhanced…
Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic…
The growth morphology and the effects of surface reconstruction/relaxation of the habit faces on the crystal morphology of urea crystal are investigated from first principle using the Hartman-Perdok approach. A procedure has been developed…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
Nematic liquid crystals confined to geometrically as well as chemically patterned substrate on one end and a flat substrate with strong anchoring on the other is studied using non-Boltzmann Monte Carlo methods. We observe significant…
We propose a model for the abrupt emergence, below temperatures close to the glass transition, of the ultra-fast (GC) steady mode of spherulitic crystal growth in deeply undercooled liquids. We interpret this phenomenon as controlled by the…
In this work the effect of amorphous substrate on crystallization is addressed. By performing Monte-Carlo simulations of solid on solid models we explore the effect of the disorder on crystal growth. The disorder is introduced via local…
Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
Parallel Molecular Dynamics simulations are conducted for describing growth on surfaces with different kind of roughness: a perfect ordered crystalline flat graphite surface, a disordered rough graphite surface and flat surface with an…
We study the evolution of one-dimensional quantum lattice systems when the ground state is perturbed by altering one site in the middle of the chain. For a large class of models, we observe a similar pattern of entanglement growth during…
We present a stochastic simulator for polycrystalline phase-change materials capable of spatio-temporal modelling of complex anneals. This is based on consideration of bulk and surface energies to generate rates of growth and decay of…
In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…
We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and…
We present the second set of benchmark problems for phase field models that are being jointly developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST) along with input…