933 research outputs found
Role of the first coordination shell in determining the equilibrium structure and dynamics of simple liquids
The traditional view that the physical properties of a simple liquid are
determined primarily by its repulsive forces was recently challenged by
Berthier and Tarjus, who showed that in some cases ignoring the attractions
leads to large errors in the dynamics [L. Berthier and G. Tarjus, Phys. Rev.
Lett. 103, 170601 (2009); J. Chem. Phys. 134, 214503 (2011)]. We present
simulations of the standard Lennard-Jones liquid at several condensed-fluid
state points, including a fairly low density state and a very high density
state, as well as simulations of the Kob-Andersen binary Lennard-Jones mixture
at several temperatures. By varying the range of the forces, results for the
thermodynamics, dynamics, and structure show that the determining factor for
getting the correct statics and dynamics is not whether or not the attractive
forces {\it per se} are included in the simulations. What matters is whether or
not interactions are included from all particles within the first coordination
shell (FCS) - the attractive forces can thus be ignored, but only at extremely
high densities. The recognition of the importance of a local shell in condensed
fluids goes back to van der Waals; our results confirm this idea and thereby
the basic picture of the old hole- and cell theories for simple condensed
fluids
The instantaneous shear modulus in the shoving model
We point out that the instantaneous shear modulus of the shoving model for
the non-Arrhenius temperature dependence of viscous liquids' relaxation time is
the experimentally accessible high-frequency plateau modulus, not the idealized
instantaneous affine shear modulus that cannot be measured. Data for a large
selection of metallic glasses are compared to three different versions of the
shoving model. The original shear-modulus based version shows a slight
correlation to the Poisson ratio, which is eliminated by the energy-landscape
formulation of the model in which the bulk modulus plays a minor role
NVU dynamics. I. Geodesic motion on the constant-potential-energy hypersurface
An algorithm is derived for computer simulation of geodesics on the constant
potential-energy hypersurface of a system of N classical particles. First, a
basic time-reversible geodesic algorithm is derived by discretizing the
geodesic stationarity condition and implementing the constant potential energy
constraint via standard Lagrangian multipliers. The basic NVU algorithm is
tested by single-precision computer simulations of the Lennard-Jones liquid.
Excellent numerical stability is obtained if the force cutoff is smoothed and
the two initial configurations have identical potential energy within machine
precision. Nevertheless, just as for NVE algorithms, stabilizers are needed for
very long runs in order to compensate for the accumulation of numerical errors
that eventually lead to "entropic drift" of the potential energy towards higher
values. A modification of the basic NVU algorithm is introduced that ensures
potential-energy and step-length conservation; center-of-mass drift is also
eliminated. Analytical arguments confirmed by simulations demonstrate that the
modified NVU algorithm is absolutely stable. Finally, simulations show that the
NVU algorithm and the standard leap-frog NVE algorithm have identical radial
distribution functions for the Lennard-Jones liquid
A repulsive reference potential reproducing the dynamics of a liquid with attractions
A well-known result of liquid state theory is that the structure of dense
fluids is mainly determined by repulsive forces. The WCA potential, which cuts
intermolecular potentials at their minima, is therefore often used as a
reference. However, this reference gives quite wrong results for the viscous
dynamics of the Kob-Andersen binary Lennard-Jones liquid [Berthier and Tarjus,
Phys. Rev. Lett. 103, 170601 (2009)]. We show that repulsive inverse-power law
potentials provide a useful reference for this liquid by reproducing its
structure, dynamics, and isochoric heat capacity
Exponential distributions of collective flow-event properties in viscous liquid dynamics
We study the statistics of flow events in the inherent dynamics in
supercooled two- and three-dimensional binary Lennard-Jones liquids.
Distributions of changes of the collective quantities energy, pressure and
shear stress become exponential at low temperatures, as does that of the event
"size" . We show how the -distribution controls the
others, while itself following from exponential tails in the distributions of
(1) single particle displacements , involving a Lindemann-like length
and (2) the number of active particles (with ).Comment: Accepter version (PRL
Investigation of the shear-mechanical and dielectric relaxation processes in two mono-alcohols close to the glass transition
Shear-mechanical and dielectric measurements on the two monohydroxy
(mono-alcohol) molecular glass formers 2-ethyl-1-hexanol and 2-butanol close to
the glass transition temperature are presented. The shear-mechanical data are
obtained using the piezoelectric shear-modulus gauge method covering
frequencies from 1mHz to 10kHz. The shear-mechanical relaxation spectra show
two processes, which follow the typical scenario of a structural (alpha)
relaxation and an additional (Johari-Goldstein) beta relaxation. The dielectric
relaxation spectra are dominated by a Debye-type peak with an additional
non-Debye peak visible. This Debye-type relaxation is a common feature peculiar
to mono-alcohols. The time scale of the non-Debye dielectric relaxation process
is shown to correspond to the mechanical structural (alpha) relaxation.
Glass-transition temperatures and fragilities are reported based on the
mechanical alpha relaxation and the dielectric Debye-type process, showing that
the two glass-transition temperatures differ by approximately 10K and that the
fragility based on the Debye-type process is a factor of two smaller than the
structural fragility. If a mechanical signature of the Debye-type relaxation
exists in these liquids, its relaxation strength is at most 1% and 3% of the
full relaxation strength of 2-butanol and 2-ethyl-1-hexanol respectively. These
findings support the notion that it is the non-Debye dielectric relaxation
process that corresponds to the structural alpha relaxation in the liquid.Comment: 8 pages, 6 figures. Minor corrections, updated figures, more
dielectric data show
Balanced exploitation and coexistence of interacting, size-structured, fish species
This paper examines some effects of exploitation on a simple ecosystem containing two interacting fish species, with life histories similar to mackerel (Scomber scombrus) and cod (Gadus morhua), using a dynamic, size-spectrum model. Such models internalize body growth and mortality from predation, allowing bookkeeping of biomass at a detailed level of individual predation and growth and enabling scaling up to the mass balance of the ecosystem. Exploitation set independently for each species with knife-edge, size-at-entry fishing can lead to collapse of cod. Exploitation to achieve a fixed ratio of yield to productivity across species can also lead to collapse of cod. However, harvesting balanced to the overall productivity of species in the exploited ecosystem exerts a strong force countering such collapse. If balancing across species is applied to a fishery with knife-edge selection, size distributions are truncated, changing the structure of the system and reducing its resilience to perturbations. If balancing is applied on the basis of productivity at each body size as well as across species, there is less disruption to size-structure, resilience is increased, and substantially greater biomass yields are possible. We note an identity between the body size at which productivity is maximized and the age at which cohort biomass is maximized. In our numerical results based on detailed bookkeeping of biomass, cohort biomass reaches its maximum at body masse
Aging effects manifested in the potential energy landscape of a model glass former
We present molecular dynamics simulations of a model glass-forming liquid
(the binary Kob-Anderson Lennard-Jones model) and consider the distributions of
inherent energies and metabasins during aging. In addition to the typical
protocol of performing a temperature jump from a high temperature to a low
destination temperature, we consider the temporal evolution of the
distributions after an 'up-jump', i.e. from a low to a high temperature. In
this case the distribution of megabasin energies exhibits a transient two-peak
structure. Our results can qualitatively be rationalized in terms of a trap
model with a Gaussian distribution of trap energies. The analysis is performed
for different system sizes. A detailed comparison with the trap model is
possible only for a small system because of major averging effects for larger
systems.Comment: 16 pages, 14 figure
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