Search results for "THERMODYNAMICS"

Glass transition of binary mixtures of dipolar particles in two dimensions

2010

We study the glass transition of binary mixtures of dipolar particles in two dimensions within the framework of mode-coupling theory, focusing in particular on the influence of composition changes. In a first step, we demonstrate that the experimental system of K\"onig et al. [Eur. Phys. J. E 18, 287 (2005)] is well described by point dipoles through a comparison between the experimental partial structure factors and those from our Monte Carlo simulation. For such a mixture of point particles we show that there is always a plasticization effect, i.e. a stabilization of the liquid state due to mixing, in contrast to binary hard disks. We demonstrate that the predicted plasticization effect i…

Behavior of the phonon gas in restricted geometries at low temperatures

1999

Dynamics of crystallization in hard-sphere suspensions.

1996

Density fluctuations are monitored by small-angle light scattering during the crystallization of 0.22-\ensuremath{\mu}m-radius, hard colloidal spheres. Measured structure factors show an intensity maximum at finite-scattering vectors. The shape of the intensity distribution scales at early times during nucleation and growth and again at large times during ripening. At intermediate times there is a crossover region where scaling ceases to be valid. Both the amplitude and the position of the maximum intensity show quasi-power law behavior in time. The values of the observed exponents are within the range expected for classical growth models. The breadth of the intensity distribution increases…

Structural and Vibrational Properties of Corundum-type In2O3 Nanocrystals under Compression

2017

[EN] This work reports the structural and vibrational properties of nanocrystals of corundum-type In2O3 (rh-In2O3) at high pressures by using angle-dispersive x-ray diffraction and Raman scattering measurements up to 30 GPa. The equation of state and the pressure dependence of the Raman-active modes of the corundum phase in nanocrystals are in good agreement with previous studies on bulk material and theoretical simulations on bulk rh-In2O3. Nanocrystalline rh-In2O3 showed stability under compression at least up to 20 GPa, unlike bulk rh-In2O3 which gradually transforms to the orthorhombic Pbca (Rh2O3-III-type) structure above 12 14 GPa. The different stability range found in nanocrystallin…

Exact solution of ‘‘hot dimer’’ adsorption in one-dimensional lattices

1993

An analytical solution for the kinetics of the ``hot-dimer'' adsorption in a one-dimensional lattice is reported. Hot dimers are molecules that dissociate after deposition, and each of the remaining monomers fly apart up to a maximum distance R from the original adsorption sites. The kinetics of this process is strongly dependent on the flying distance R. We find a particular behavior of the jamming coverage as a function of R. Monte Carlo simulation results are in agreement with such a calculation.

Nitrogen Gas on Graphene: Pairwise Interaction Potentials

2018

We investigate different types of potential parameters for the graphene-nitrogen interaction. Interaction energies calculated at DFT level are fitted with the semi-emperical Improved Lennard-Jones potential. Both a pseudo-atom potential and a full atomistic potential are considered. Furthermore, we consider the influence of the electrostatic part on the parameters using different charge schemes found in the literature as well as optimizing the charges ourselves. We have obtained parameters for both the nitrogen dimer and the graphene-nitrogen system. For the former, the four-charges Cracknell scheme reproduces with high precision the CCSD(T) interaction energy as well as the experimental di…

Cooling-rate effects in amorphous silica: A computer-simulation study

1996

Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with temperature $T_b(t)$, we cool the system linearly in time, $T(t)=T_i-\gamma t$, where $\gamma$ is the cooling rate. We find that the glass transition temperature $T_g$ is in accordance with a logarithmic dependence on the cooling rate. In qualitative accordance with experiments, the density shows a local maximum, which becomes more pronounced with decreasing cooling rate. The enthalpy, density and the thermal expansion coefficient for the glass at zero t…

Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: A molecular dynamics simulation study

2004

Neutron scattering has shown the first diffraction peak in the structure factor of a 1,4-polybutadiene melt under compression to move to larger q values as expected but to decrease significantly in intensity. Simulations reveal that this behavior does not result from loss of structure in the polymer melt upon compression but rather from the generic effects of differences in the pressure dependence of the intermolecular and intramolecular contributions to the melt structure factor and differences in the pressure dependence of the partial structure factors for carbon-carbon and carbon-deuterium intermolecular correlations. This anomalous pressure dependence is not seen for protonated melts.

Dynamic heterogeneity in polymer electrolytes. Comparison between QENS data and MD simulations

2001

Abstract We have investigated the dynamics of poly(ethylene oxide) (PEO) lithium-based salt electrolytes (PEO–LiBETI) using quasi-elastic neutron scattering (QENS). Measurements were carried out on the spectrometer NEAT (HMI, Berlin) above the melting temperature of PEO ( T m ≈65°C). The experimental data fully support the Molecular Dynamics (MD)-derived model of a heterogeneous dynamics in dilute PEO-salt electrolytes. In agreement with MD simulations carried out on PEO–LiPF 6 , we find evidences for the existence of two dynamic processes: (a) a faster process that is described in terms of the pure PEO dynamics and (b) a second component which we identify with the slower motion of the PEO …

Evaporation-induced assembly of colloidal crystals

2018

Colloidal crystals are often prepared by evaporation from solution, and there is considerable interest to link the processing conditions to the crystal morphology and quality. Here, we study the evaporation-induced assembly of colloidal crystals using massive-scale nonequilibrium molecular dynamics simulations. We apply a recently developed machine-learning technique to characterize the assembling crystal structures with unprecedented microscopic detail. In agreement with previous experiments and simulations, faster evaporation rates lead to earlier onset of crystallization and more disordered surface structures. Surprisingly, we find that collective rearrangements of the bulk crystal durin…