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Brownian Dynamics is used to study self-assembly in a hybrid system of istotropic particles (IPs), combined with anisotropic building blocks that represent special "designer particles". Those are modeled as spherical patchy particles (PPs)…
A growing body of experiments display indirect evidence of icosahedral structures in supercooled liquid metals. Computer simulations provide more direct evidence but generally rely on approximate interatomic potentials of unproven accuracy.…
Glass transition is accompanied by a rapid growth of the structural relaxation time and a concomitant decrease of configurational entropy. It remains unclear whether the transition has a thermodynamic origin, and whether the dynamic arrest…
We present a comprehensive study of the structure, formation, and dynamics of a one-component model system that self-assembles into an icosahedral quasicrystal (IQC). Using molecular dynamics simulations combined with unsupervised machine…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
Previous self-assembly experiments on a model icosahedral plant virus have shown that, under physiological conditions, capsid proteins initially bind to the genome through an en masse mechanism and form nucleoprotein complexes in a…
Polymorphism, the ability of a compound to crystallize in multiple distinct structures, plays a vital role in determining the physical, chemical, and functional properties of materials. Accurate identification and prediction of polymorphic…
Local structure characterization with the bond-orientational order parameters q4, q6, ... introduced by Steinhardt et al. has become a standard tool in condensed matter physics, with applications including glass, jamming, melting or…
For a three dimensional system we answer two questions, how simple a particle system might be to show the quasicrystal order and, what system features are the most important for quasicrystal formation? One-component system of particles with…
We present an operational method to determine the 'locally preferred structure'' of model liquids, a notion often put forward to explain supercooling of a liquid and glass formation. The method relies on finding the global minimum in the…
The precise nature of complex structural relaxation as well as an explanation for the precipitous growth of relaxation time in cooling glass-forming liquids are essential to the understanding of vitrification of liquids. The dramatic…
Minimal energy shapes of closed, elastic shells with twelve pentagonal disclinations introduced in otherwise hexagonally coordinated crystalline lattice are studied. The geometry and the total energy of shells are studied as a function of…
Finite systems in confining potentials are known to undergo structural transitions similar to phase transitions. However, these systems are inhomogeneous, and their "melting" point may depend on the position in the trap and vary with the…
The crystalline solids with lack of orientational ordering of anisotropic particles serve the purpose of studying the disordered systems with many fundamental applications in contemporary research. Despite the orientational disorder,…
A Lie theoretic interpretation is given to a pattern with five-fold symmetry occurring in aperiodic Penrose tiling based on isosceles triangles with length ratios equal to the Golden Section. Specifically a $B(\infty)$ crystal based on that…
Using a phase field crystal model we study the structure and dynamics of a drop of colloidal suspension during evaporation of the solvent. We model an experimental system where contact line pinning of the drop on the substrate is…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
We study the classical version of the 120-degree model. This is an attractive nearest-neighbor system in three dimensions with XY (rotor) spins and interaction such that only a particular projection of the spins gets coupled in each…
We use density functional theory to describe the phase behaviors of rigid molecules. The construction of kernel function G(x, P, x, P) is discussed. Excluded-volume potential is calculated for two types of molecules with C_{2v} symmetry.…
Using a notion on the excess entropy of glass with respect to the counterpart crystal, we introduce a simple dimensionless order parameter $\xi$, which changes from $\xi \rightarrow 0$ to $\xi \rightarrow 1$. The former case corresponds to…