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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…
Dynamical density functional simulations reveal structural aspects of crystal nucleation in undercooled liquids: the first appearing solid is amorphous, which promotes the nucleation of bcc crystals, but suppresses the appearance of the fcc…
Electron tomography has become a commonly used tool to investigate the three-dimensional (3D) structure of nanomaterials, including colloidal nanoparticle assemblies. However, electron microscopy is typically carried out under high vacuum…
The exceptional electronic, optical and chemical properties of two-dimensional materials strongly depend on the 3D atomic structure and crystal defects. Using Re-doped MoS2 as a model, here we develop scanning atomic electron tomography…
Colloids are abundant in nature, science and technology, with examples ranging from milk to quantum dots and the "colloidal atom" paradigm. Similarly, liquid crystal ordering is important in contexts ranging from biological membranes to…
Using molecular dynamics simulations, we have studied the atomic correlations characterizing the second peak in the radial distribution function (RDF) of metallic glasses and liquids. The analysis was conducted from the perspective of…
Colloidal crystals are used to understand fundamentals of atomic rearrangements in condensed matter and build complex metamaterials with unique functionalities. Simulations predict a multitude of self-assembled crystal structures from…
In this review paper we introduce at first the cage nature of diamondoid molecules, the variety of their crystalline lattice structures, the nature of their structural isomers, their stereoisomers, and their other molecular specificities.…
Quasicrystals are frequently encountered in condensed matter. They are important candidates for equilibrium phases from the atomic scale to the nanoscale. Here, we investigate the computational self-assembly of four quasicrystals in a…
The melting transition of two-dimensional (2D) systems is a fundamental problem in condensed matter and statistical physics that has advanced significantly through the application of computational resources and algorithms. 2D systems…
Liquid crystals consisting of biaxial particles can exhibit a much richer phase behavior than their uniaxial counterparts. Usually, one has to rely on simulation results to understand the phase diagram of these systems, since very few…
Under sufficient permanent random covalent bonding, a fluid of atoms or small molecules is transformed into an amorphous solid network. Being amorphous, local structural properties in such networks vary across the sample. A natural order…
Spontaneous onset of a low temperature topologically ordered phase in a 2-dimensional (2D) lattice model of uniaxial liquid crystal (LC) was debated extensively pointing to a suspected underlying mechanism affecting the RG flow near the…
Crystallization from an amorphous atomic structure is usually seen as a spontaneous process in pursuit of a lower energy state, but for alloy systems it is often hard to elucidate because of the intrinsic structural and compositional…
We present a numerical study of the asymmetric dumbbell model consisting of ``molecules'' constructed as two different-sized Lennard-Jones spheres connected by a rigid bond. In terms of the largest (A) particle radius, we report data for…
Understanding how a flow turns into an amorphous solid is a fundamental challenge in statistical physics, during which no apparent structural ordering appears. In the athermal limit, the two states are connected by a well-defined jamming…
We study the phase behaviour of a quasi-two dimensional cholesteric liquid crystal shell. We characterise the topological phases arising close to the isotropic-cholesteric transition, and show that they differ in a fundamental way from…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…
We study a two-dimensional fluid of particles interacting through a spherically-symmetric and marginally soft two-body repulsion. This model can exist in three different crystal phases, one of them with square symmetry and the other two…
The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear.…