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Molecular Cloud Complexes (MCCs) are highly structured and ``turbulent''. Observational evidence suggests that MCCs are dynamically dominated systems, rather than quasi-equilibrium entities. The observed structure is more likely a…
CaSO4 minerals (i.e. gypsum, anhydrite and bassanite) are widespread in natural and industrial environments. During the last several years, a number of studies have revealed that nucleation in the CaSO4-H2O system is non-classical, where…
We report a new mechanism for nucleation in a monolayer of hexagonally packed monodisperse droplet arrays. Upon cooling, we observe solidified droplets to nucleate their supercooled neighbors giving rise to an autocatalytic-like mechanism…
The microscopic mechanisms involved in the formation/dissociation of methane hydrate confined at the nanometer scale are unraveled using advanced molecular modeling techniques combined with a mesoscale thermodynamic approach. By means of…
The phenomenon of burst nucleation in solution, in which a period of apparent chemical inactivity is followed by a sudden and explosive growth of nucleated particles from a solute species, has been given a widely accepted qualitative…
The active Phase-Field-Crystal (aPFC) model combines elements of the Toner-Tu theory for self-propelled particles and the classical Phase-Field-Crystal (PFC) model that describes the transition between liquid to crystalline phases. In the…
A phase field crystal model is used to investigate the mechanisms of formation and growth of early clusters in quenched/aged dilute binary alloys, a phenomenon typically outside the scope of molecular dynamics time scales. We show that…
A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for…
In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, the complex thermodynamics of crystal nuclei can sometimes…
We report a study of the phase behavior of multiple-occupancy crystals through simulation. We argue that in order to reproduce the equilibrium behavior of such crystals it is essential to treat the number of lattice sites as a constraining…
A rigorous theory of liquid-crystal transitions is developed starting from the Liouville equation. The starting point is an all-atom description and a set of order parameter field variables that are shown to evolve slowly via Newton's…
We review theoretical explanation of mechanisms of control of uniformity in growth of nanosize particles and colloids. The nanoparticles are synthesized as nanocrystals, by burst nucleation from solution. The colloids are self-assembled by…
This thesis can be divided into two independent parts. In the first part of this thesis, we focus on studying the kinetic pathways of nucleation in colloidal systems. In Chapter 2, we briefly introduce the relevant theory of nucleation,…
We study the evolution from a liquid to a crystal phase in two-dimensional curved space. At early times, while crystal seeds grow preferentially in regions of low curvature, the lattice frustration produced in regions with high curvature is…
We report a numerical simulation of the rate of crystal nucleation of sodium chloride from its melt at moderate supercooling. In this regime nucleation is too slow to be studied with "brute-force" Molecular Dynamics simulations. The melting…
While biological crystallization processes have been studied on the microscale extensively, models addressing the mesoscale aspects of such phenomena are rare. In this work, we investigate whether the phase-field theory developed in…
Relaxation phenomena in glasses can be related to jump processes between different minima of the potential energy in the configuration space. These transitions play a key role in the low temperature regime, giving rise to tunneling systems…
Molecular dynamics simulations for aqueous sodium chloride solutions were carried out at various concentrations. Supplementary to the Debye-H\"uckel theory, reversible transient nucleation of ions was observed even in dilute solutions. The…
Laser induced crystal nucleation through optical tweezing, and in particular polymorph selection through laser polarization, promises unprecedented control over crystallization. However, in the absence of a nearby liquid liquid critical…
Liquid crystals have attracted enormous interest because of the variety of their phases and richness of their application. The interplay of general physical symmetries and specific molecular features generates a myriad of different…