相关论文: Polymorph selection during crystallization of a mo…
A common approach to study nucleation rates is the estimation of free-energy barriers. This usually requires knowledge about the shape of the forming droplet, a task that becomes notoriously difficult in macromolecular setups starting with…
We have carried out molecular dynamics simulations of the crystallization of hard spheres modelling colloidal systems that are studied in conventional and space-based experiments. We use microscopic probes to investigate the effects of…
By extending the nonequilibrium potential refinement algorithm and lattice switch method to the semigrand ensemble, the semigrand potentials of the fcc and hcp structures of polydisperse hard-sphere crystals are calculated with the bias…
Predicting crystal nucleation is among the most significant long--standing challenges in condensed matter. In the system most studied (hard sphere colloids), the comparison between experiments performed using static light scattering and…
We use a hybrid Monte Carlo algorithm to simulate the shaking of spheres at different vibrational amplitudes, and find that spontaneous crystallisation occurs in specific dynamical regimes. Several crystallising transitions are typically…
We systematically explored the phase behavior of the hard-core two-scale ramp model suggested by Jagla[E. A. Jagla, Phys. Rev. E 63, 061501 (2001)] using a combination of the nested sampling and free energy methods. The sampling revealed…
Charged colloids can behave as Yukawa systems, with similar phase behaviour. Using particle- resolved studies, we consider a system with an unusually long Debye screening length which forms crystals at low colloid volume fraction {\phi} ~…
We report on a large scale computer simulation study of crystal nucleation in hard spheres. Through a combined analysis of real and reciprocal space data, a picture of a two-step crystallization process is supported: First dense, amorphous…
Using a simple density functional theory (DFT) we determine the height of the free energy barrier for forming a droplet of the liquid phase from the metastable gas phase for a model colloidal fluid exhibiting competing interactions. The…
According to the mosaic scenario, relaxation in supercooled liquids is ruled by two competing mechanisms: surface tension, opposing the creation of local excitations, and entropy, providing the drive to the configurational rearrangement of…
Monte Carlo simulations of mono-- and polydisperse two--dimensional crystals are reported. The particles in the studied system, interacting through hard--core repulsive Yukawa potential, form a solid phase of hexagonal lattice. The elastic…
In this review, an overview of structural properties and phase transitions in finite spherical dusty (complex) plasma crystals -- so-called Yukawa balls -- is given. These novel kinds of Wigner crystals can be directly analyzed…
Small three-dimensional strongly coupled clusters of charged particles in a spherical confinement potential arrange themselves in nested concentric shells. If the particles are immersed into a background plasma the interaction is screened.…
The hyper-netted chain (HNC) and Percus-Yevick (PY) approximations are used to study the phase diagram of a simple hard-core Yukawa model of charge-stabilized colloidal particles in a two-dimensional system. We calculate the static…
Computer simulations of a model glass-forming system are presented, which are particularly sensitive to the correlation between the dynamics and the topography of the potential energy landscape. This analysis clearly reveals that in the…
Using a simple mean-field density functional theory theory (DFT), we investigate the structure and phase behaviour of a model colloidal fluid composed of particles interacting via a pair potential which has a hard core of diameter $\sigma$,…
A fluid in equilibrium in a finite volume $V$ with particle number $N$ at a density $\rho = N/V$ exceeding the onset density $\rho_f $ of freezing may exhibit phase coexistence between a crystalline nucleus and surrounding fluid. Using a…
General quadratic Hamiltonian models, describing interaction between crystal molecules (typically with $D_{2h}$ symmetry) take into account couplings between their uniaxial and biaxial tensors. While the attractive contributions arising…
Free energy landscapes decisively determine the progress of enzymatically catalyzed reactions[1]. Time-resolved macromolecular crystallography unifies transient-state kinetics with structure determination [2-4] because both can be…
The stability of organic solar cells is strongly affected by the morphology of the photoactive layers, whose separated crystalline and/or amorphous phases are kinetically quenched far from their thermodynamic equilibrium during the…