Related papers: A Molecular Study of CaCO$_3$ cluster configuratio…
The evolution of the Universe is the ultimate laboratory to study fundamental physics across energy scales that span about 25 orders of magnitude: from the grand unification scale through particle and nuclear physics scales down to the…
A great many observables seen in intermediate energy heavy ion collisions can be explained on the basis of statistical equilibrium. Calculations based on statistical equilibrium can be implemented in microcanonical ensemble (energy and…
We examine the shape of a an isolated, dislocation-free ice crystal when it is in equilibrium with the vapor phase in an isothermal closed environment, as a function of temperature. From our analysis we draw the following conclusions: 1)…
Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…
Motivated by recent experiments, the isotropic-nematic phase transition in chromonic liquid crystals is studied. As temperature decreases, nematic nuclei nucleate, grow, and coalesce, giving rise to tactoid microstructures in an isotropic…
The binding energies of n < 100 carbon clusters are calculated using the ab-initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined…
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…
We determine the non-equilibrium grain size distribution during the crystallization of a solid in $d$ dimensions at fixed thermodynamic conditions, for the random nucleation and growth model, and in absence of grain coalescence. Two…
Monolayer cluster growth in far-from-equilibrium systems is investigated by applying simulation and analytic techniques to minimal hard core particle (exclusion) models. The first model (I), for post-deposition coarsening dynamics, contains…
Among all the freezing transitions, that of water into ice is probably the most relevant to biology, physics, geology or atmospheric science. In this work we investigate homogeneous ice nucleation by means of computer simulations. We…
We aim to understand the formation of cloud condensation nuclei in oxygen-rich substellar atmospheres by calculating fundamental properties of the energetically most favorable vanadium oxide molecules and clusters. A hierarchical…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
The basic physics of nucleation in solid \hl{single-crystal} nanoparticles is revealed by a phase-field theory that includes surface energy, chemical reactions and coherency strain. In contrast to binary fluids, which form arbitrary contact…
Recent very large molecular dynamics simulations of homogeneous nucleation with $(1-8) \cdot 10^9$ Lennard-Jones atoms [Diemand et al. J. Chem. Phys. {\bf 139}, 074309 (2013)] allow us to accurately determine the formation free energy of…
Employing Monte-Carlo simulation techniques we investigate the statistical properties of equally charged particles confined in a one-dimensional box trap and detect a crossover from a crystalline to a cluster phase with increasing…
Kinetics of the first order phase transition has been investigated. The case when the droplets sizes have a limit value is considered. An analytical theory for such process has been constructed and all main characteristics of the process…
Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segr\`e chart. While coupled-cluster computations are especially efficient at…
Recent advances in classical density functional theory are combined with stochastic process theory and rare event techniques to formulate a theoretical description of nucleation, including crystallization, that can predict nonclassical…
We carry out molecular dynamics (MD) and Monte Carlo (MC) simulations to characterize nucleation in liquid clusters of 600 Lennard-Jones particles over a broad range of temperatures. We use the formalism of mean first-passage times to…
Classical-statistical lattice simulations provide a useful approximation to out-of-equilibrium quantum field theory, but only for systems exhibiting large occupation numbers, and only for phenomena that are not intrinsically quantum…