2,261 research outputs found
A route to explain water anomalies from results on an aqueous solution of salt
In this paper we investigate the possibility to detect the hypothesized
liquid-liquid critical point of water in supercooled aqueous solutions of
salts. Molecular dynamics computer simulations are conducted on bulk TIP4P
water and on an aqueous solution of sodium chloride in TIP4P water, with
concentration c = 0.67 mol/kg. The liquid-liquid critical point is found both
in the bulk and in the solution. Its position in the thermodynamic plane shifts
to higher temperature and lower pressure for the solution. Comparison with
available experimental data allowed us to produce the phase diagrams of both
bulk water and the aqueous solution as measurable in experiments. Given the
position of the liquid-liquid critical point in the solution as obtained from
our simulations, the experimental determination of the hypothesized
liquid-liquid critical point of water in aqueous solutions of salts appears
possible.Comment: 5 pages, 6 figures. Accepted for publication on the Journal of
Chemical Physics (2010)
Structural Properties of High and Low Density Water in a Supercooled Aqueous Solution of Salt
We consider and compare the structural properties of bulk TIP4P water and of
a sodium chloride aqueous solution in TIP4P water with concentration c = 0.67
mol/kg, in the metastable supercooled region. In a previous paper [D.
Corradini, M. Rovere and P. Gallo, J. Chem. Phys. 132, 134508 (2010)] we found
in both systems the presence of a liquid-liquid critical point (LLCP). The LLCP
is believed to be the end point of the coexistence line between a high density
liquid (HDL) and a low density liquid (LDL) phase of water. In the present
paper we study the different features of water-water structure in HDL and LDL
both in bulk water and in the solution. We find that the ions are able to
modify the bulk LDL structure, rendering water-water structure more similar to
the bulk HDL case. By the study of the hydration structure in HDL and LDL, a
possible mechanism for the modification of the bulk LDL structure in the
solution is identified in the substitution of the oxygen by the chloride ion in
oxygen coordination shells.Comment: 10 pages, 10 figures, 2 tables. Accepted for publication on J. Phys.
Chem
Widom line and dynamical crossovers as routes to understand supercritical water
Supercritical water is fundamental in many fields of applications and a precise characterization of the supercritical state is of uttermost importance for this liquid. In a fluid, when moving from the critical point into the single-phase region, the thermodynamic response functions show maxima reminiscent of the critical divergence. Here we study the thermodynamic properties of water in the supercritical region by analysing both available experimental data and our computer simulation results. We find that the lines connecting the maxima of the response functions converge on approaching the critical point in a single line, the Widom line. We further show that the Widom line coincides with a crossover from a liquid-like to a gas-like behaviour clearly visible in the transport properties. These thermodynamic and dynamic features show that the supercritical state in water is far more complex than what was so far believed, indicating a new perspective in the characterization of the thermodynamics of this state
Automated Analysis of MUTEX Algorithms with FASE
In this paper we study the liveness of several MUTEX solutions by
representing them as processes in PAFAS s, a CCS-like process algebra with a
specific operator for modelling non-blocking reading behaviours. Verification
is carried out using the tool FASE, exploiting a correspondence between
violations of the liveness property and a special kind of cycles (called
catastrophic cycles) in some transition system. We also compare our approach
with others in the literature. The aim of this paper is twofold: on the one
hand, we want to demonstrate the applicability of FASE to some concrete,
meaningful examples; on the other hand, we want to study the impact of
introducing non-blocking behaviours in modelling concurrent systems.Comment: In Proceedings GandALF 2011, arXiv:1106.081
Fragile to strong crossover coupled to liquid-liquid transition in hydrophobic solutions
Using discrete molecular dynamics simulations we study the relation between
the thermodynamic and diffusive behaviors of a primitive model of aqueous
solutions of hydrophobic solutes consisting of hard spheres in the Jagla
particles solvent, close to the liquid-liquid critical point of the solvent. We
find that the fragile-to-strong dynamic transition in the diffusive behavior is
always coupled to the low-density/high-density liquid transition. Above the
liquid-liquid critical pressure, the diffusivity crossover occurs at the Widom
line, the line along which the thermodynamic response functions show maxima.
Below the liquid-liquid critical pressure, the diffusivity crossover occurs
when the limit of mechanical stability lines are crossed, as indicated by the
hysteresis observed when going from high to low temperature and vice versa.
These findings show that the strong connection between dynamics and
thermodynamics found in bulk water persists in hydrophobic solutions for
concentrations from low to moderate, indicating that experiments measuring the
relaxation time in aqueous solutions represent a viable route for solving the
open questions in the field of supercooled water.Comment: 6 pages, 4 figures. Accepted for publication on Physical Review
Graphical Encoding of a Spatial Logic for the pi-Calculus
This paper extends our graph-based approach to the verification of spatial properties of π-calculus specifications. The mechanism is based on an encoding for mobile calculi where each process is mapped into a graph (with interfaces) such that the denotation is fully abstract with respect to the usual structural congruence, i.e., two processes are equivalent exactly when the corresponding encodings yield isomorphic graphs. Behavioral and structural properties of π-calculus processes expressed in a spatial logic can then be verified on the graphical encoding of a process rather than on its textual representation. In this paper we introduce a modal logic for graphs and define a translation of spatial formulae such that a process verifies a spatial formula exactly when its graphical representation verifies the translated modal graph formula
A formal support to business and architectural design for service-oriented systems
Architectural Design Rewriting (ADR) is an approach for the design of software architectures developed within Sensoria by reconciling graph transformation and process calculi techniques. The key feature that makes ADR a suitable and expressive framework is the algebraic handling of structured graphs, which improves the support for specification, analysis and verification of service-oriented architectures and applications. We show how ADR is used as a formal ground for high-level modelling languages and approaches developed within Sensoria
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