805 research outputs found
Microscopic model of diffusion limited aggregation and electrodeposition in the presence of levelling molecules
A microscopic model of the effect of unbinding in diffusion limited
aggregation based on a cellular automata approach is presented. The geometry
resembles electrochemical deposition - ``ions'' diffuse at random from the top
of a container until encountering a cluster in contact with the bottom, to
which they stick. The model exhibits dendritic (fractal) growth in the
diffusion limited case. The addition of a field eliminates the fractal nature
but the density remains low. The addition of molecules which unbind atoms from
the aggregate transforms the deposit to a 100% dense one (in 3D). The molecules
are remarkably adept at avoiding being trapped. This mimics the effect of
so-called ``leveller'' molecules which are used in electrochemical deposition
The role of van der Waals and exchange interactions in high-pressure solid hydrogen
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory (DFT) to calculate the electronic structure and density functional perturbation theory (DFPT) with van der Waals (vdW) functionals to obtain phonon spectra. We focus on the solid molecular C2/c, Cmca-12, P63/m, Cmca, and Pbcn structures within the pressure range of 200 < P < 450 GPa. We propose two structures of the C2/c and Pbcn for phase III which are stabilized within different pressure range above 200 GPa. We find that vdW functionals have a big effect on vibrations and finite-temperature phase stability, however, different vdW functionals have different effects. We conclude that, in addition to the vdW interaction, a correct treatment of the high charge gradient limit is essential. We show that the dependence of molecular bond-lengths on exchange–correlation also has a considerable influence on the calculated metallization pressure, introducing errors of up to 100 GPa
Temperature dependence in interatomic potentials and an improved potential for Ti
The process of deriving an interatomic potentials represents an attempt to
integrate out the electronic degrees of freedom from the full quantum
description of a condensed matter system. In practice it is the derivatives of
the interatomic potentials which are used in molecular dynamics, as a model for
the forces on a system. These forces should be the derivative of the free
energy of the electronic system, which includes contributions from the entropy
of the electronic states. This free energy is weakly temperature dependent, and
although this can be safely neglected in many cases there are some systems
where the electronic entropy plays a significant role. Here a method is
proposed to incorporate electronic entropy in the Sommerfeld approximation into
empirical potentials. The method is applied as a correction to an existing
potential for titanium. Thermal properties of the new model are calculated, and
a simple method for fixing the melting point and solid-solid phase transition
temperature for existing models fitted to zero temperature data is presented.Comment: CCP 201
Origin of complex crystal structures of elements at pressure
We present a unifying theory for the observed complex structures of the
sp-bonded elements under pressure based on nearly free electron picture (NFE).
In the intermediate pressure regime the dominant contribution to crystal
structure arises from Fermi-surface Brillouin zone (FSBZ) interactions -
structures which allow this are favoured. This simple theory explains the
observed crystal structures, transport properties, the evolution of internal
and unit cell parameters with pressure. We illustrate it with experimental data
for these elements and ab initio calculation for Li.Comment: 4 pages 5 figure
Structures of solid hydrogen at 300K
We present results predicting experimentally measurable structural quantities
from molecular dynamics studies of hydrogen. In doing this, we propose a
paradigm shift for experimentalists -- that the predictions from such
calculations should be seen as the most likely hypotheses. Specifically, the
experimental results should be aiming to distinguish between the candidate
low-energy structures, rather than aiming to solve the simplest structure
consistent with the data. We show that the room temperature X-ray diffraction
patterns for hydrogen phases I, III, IV and V are very similar, with only small
peaks denoting symmetry-breaking from the hcp Phase I. Because they incorporate
atomic displacements the XRD patterns implied by molecular dynamics
calculations are very different from those arising from the static minimum
enthalpy structures found by structure searching. Simulations also show that
within Phase I the molecular becomes increasingly confined to the basal plane
and suggest the possibility of an unusual critical point terminating the Phase
I-III boundary line
Total energy calculation of high pressure selenium: The origin of incommensurate modulations in Se-IV and the instability of proposed Se-II
We present calculation of the high pressure crystal structures in selenium,
including rational approximants to the recently reported incommensurate phases.
We show how the incommensurate phases can be intuitively explained in terms of
imaginary phonon frequencies arising from Kohn anomalies in the putative
undistorted phase. We also find inconsistencies between the calculated and
experimental Se-II phase - the calculations show it to be a metastable metal
while the experiment finds a stable semiconductor. We propose that the
experimentally reported structure is probably in error.Comment: 4 pages 4 figure
Effect of Cluster Formation on Isospin Asymmetry in the Liquid-Gas Phase Transition Region
Nuclear matter within the liquid-gas phase transition region is investigated
in a mean-field two-component Fermi-gas model. Following largely analytic
considerations, it is shown that: (1) Due to density dependence of asymmetry
energy, some of the neutron excess from the high-density phase could be
expelled into the low-density region. (2) Formation of clusters in the gas
phase tends to counteract this trend, making the gas phase more liquid-like and
reducing the asymmetry in the gas phase. Flow of asymmetry between the
spectator and midrapidity region in reactions is discussed and a possible
inversion of the flow direction is indicated.Comment: 9 pages,3 figures, RevTe
New pentose dimers with bicyclic moieties from pretreated biomass
Dipentoses with bicyclic moieties are proposed as new putative cellulase inhibitory reaction products forming during hydrothermal wheat straw biomass pretreatment.</p
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