1,711 research outputs found
Evaluation of configurational entropy of a model liquid from computer simulations
Computer simulations have been employed in recent years to evaluate the
configurational entropy changes in model glass-forming liquids. We consider two
methods, both of which involve the calculation of the `intra-basin' entropy as
a means for obtaining the configurational entropy. The first method involves
the evaluation of the intra-basin entropy from the vibrational frequencies of
inherent structures, by making a harmonic approximation of the local potential
energy topography. The second method employs simulations that confine the
liquid within a localized region of configuration space by the imposition of
constraints; apart from the choice of the constraints, no further assumptions
are made. We compare the configurational entropies estimated for a model liquid
(binary mixture of particles interacting {\it via} the Lennard-Jones potential)
for a range of temperatures, at fixed density.Comment: 10 pages, 5 figures, Proceedings of "Unifying Concepts in Glass
Physics" Trieste 1999 (to appear in J. Phys. Cond. Mat.
Liquid Limits: The Glass Transition and Liquid-Gas Spinodal Boundaries of Metastable Liquids
The liquid-gas spinodal and the glass transition define ultimate boundaries
beyond which substances cannot exist as (stable or metastable) liquids. The
relation between these limits is analyzed {\it via} computer simulations of a
model liquid. The results obtained indicate that the liquid - gas spinodal and
the glass transition lines intersect at a finite temperature, implying a glass
- gas mechanical instability locus at low temperatures. The glass transition
lines obtained by thermodynamic and dynamic criteria agree very well with each
other.Comment: 5 pages, 4 figures, to appear in Phys. Rev. Let
Potential Energy Landscape Equation of State
Depth, number, and shape of the basins of the potential energy landscape are
the key ingredients of the inherent structure thermodynamic formalism
introduced by Stillinger and Weber [F. H. Stillinger and T. A. Weber, Phys.
Rev. A 25, 978 (1982)]. Within this formalism, an equation of state based only
on the volume dependence of these landscape properties is derived. Vibrational
and configurational contributions to pressure are sorted out in a transparent
way. Predictions are successfully compared with data from extensive molecular
dynamics simulations of a simple model for the fragile liquid orthoterphenyl.Comment: RevTeX4, 4 pages, 5 figure
The Glass Transition and Liquid-Gas Spinodal Boundaries of Metastable Liquids
A liquid can exist under conditions of thermodynamic stability or
metastability within boundaries defined by the liquid-gas spinodal and the
glass transition line. The relationship between these boundaries has been
investigated previously using computer simulations, the energy landscape
formalism, and simplified model calculations. We calculate these stability
boundaries semi-analytically for a model glass forming liquid, employing
accurate liquid state theory and a first-principles approach to the glass
transition. These boundaries intersect at a finite temperature, consistent with
previous simulation-based studies.Comment: Minor text revisions. Fig.s 4, 5 update
Order statistics for d-dimensional diffusion processes
We present results for the ordered sequence of first passage times of arrival
of N random walkers at a boundary in Euclidean spaces of d dimensions
Growth of TiO<SUB>2</SUB> nanoparticles in thermally evaporated fatty amine thin films by a method of ion entrapment
The synthesis of titania nanoparticles within thermally evaporated octadecylamine (ODA) thin films is described. Synthesis of the nanoparticles was achieved by electrostatically entrapping TiF62− ions in thin films of the fatty amine by a simple immersion technique followed by in-situ hydrolysis of the metal ions. Without any further heat treatment, it was observed that titania nanoparticles of the brookite polymorph were formed within the film. By this simple procedure, uniformly distributed fairly monodisperse titania nanoparticles of ca. 4 nm diameter were synthesized within the lipid matrix and investigated using a host of techniques
Origin for the enhanced copper spin echo decay rate in the pseudogap regime of the multilayer high-T_c cuprates
We report measurements of the anisotropy of the spin echo decay for the inner
layer Cu site of the triple layer cuprate, Hg_0.8Re_0.2Ba_2Ca_2Cu_3O_8 (T_c=126
K) in the pseudogap T regime below T_pg ~ 170 K and the corresponding analysis
for their interpretation. As the field alignment is varied, the shape of the
decay curve changes from Gaussian (H_0 \parallel c) to single exponential (H_0
\perp c). The latter characterizes the decay caused by the fluctuations of
adjacent Cu nuclear spins caused by their interactions with electron spins. The
angular dependence of the second moment (T_{2M}^{-2} \equiv )
deduced from the decay curves indicates that T_{2M}^{-2} for H_0 \parallel c,
which is identical to T_{2G}^{-2} (T_{2G} is the Gaussian component), is
substantially enhanced, as seen in the pseudogap regime of the bilayer systems.
Comparison of T_{2M}^{-2} between H_0 \parallel c and H_0 \perp c indicates
that this enhancement is caused by electron spin correlations between the inner
and the outer CuO_2 layers. These results provide the answer to the
long-standing controversy regarding the opposite T dependences of (T_1T)^{-1}
and T_{2G}^{-2} in the pseudogap regime of bi- and trilayer systems.Comment: 4 pages, 4 figure
Finite-Size Effects in a Supercooled Liquid
We study the influence of the system size on various static and dynamic
properties of a supercooled binary Lennard-Jones liquid via computer
simulations. In this way, we demonstrate that the treatment of systems as small
as N=65 particles yields relevant results for the understanding of bulk
properties. Especially, we find that a system of N=130 particles behaves
basically as two non-interacting systems of half the size.Comment: Proceedings of the III Workshop on Non Equilibrium Phenomena in
Supercooled Fluids, Glasses and Amorphous Materials, Sep 2002, Pis
- …