62 research outputs found
The relationship between fragility, configurational entropy and the potential energy landscape of glass forming liquids
Glass is a microscopically disordered, solid form of matter that results when
a fluid is cooled or compressed in such a fashion that it does not crystallise.
Almost all types of materials are capable of glass formation -- polymers, metal
alloys, and molten salts, to name a few. Given such diversity, organising
principles which systematise data concerning glass formation are invaluable.
One such principle is the classification of glass formers according to their
fragility\cite{fragility}. Fragility measures the rapidity with which a
liquid's properties such as viscosity change as the glassy state is approached.
Although the relationship between features of the energy landscape of a glass
former, its configurational entropy and fragility have been analysed previously
(e. g.,\cite{speedyfr}), an understanding of the origins of fragility in these
features is far from being well established. Results for a model liquid, whose
fragility depends on its bulk density, are presented in this letter. Analysis
of the relationship between fragility and quantitative measures of the energy
landscape (the complicated dependence of energy on configuration) reveal that
the fragility depends on changes in the vibrational properties of individual
energy basins, in addition to the total number of such basins present, and
their spread in energy. A thermodynamic expression for fragility is derived,
which is in quantitative agreement with {\it kinetic} fragilities obtained from
the liquid's diffusivity.Comment: 8 pages, 3 figure
Enumeration of distinct mechanically stable disk packings in small systems
We create mechanically stable (MS) packings of bidisperse disks using an
algorithm in which we successively grow or shrink soft repulsive disks followed
by energy minimization until the overlaps are vanishingly small. We focus on
small systems because this enables us to enumerate nearly all distinct MS
packings. We measure the probability to obtain a MS packing at packing fraction
and find several notable results. First, the probability is highly
nonuniform. When averaged over narrow packing fraction intervals, the most
probable MS packing occurs at the highest and the probability decays
exponentially with decreasing . Even more striking, within each
packing-fraction interval, the probability can vary by many orders of
magnitude. By using two different packing-generation protocols, we show that
these results are robust and the packing frequencies do not change
qualitatively with different protocols.Comment: 4 pages, 3 figures, Conference Proceedings for X International
Workshop on Disordered System
Liquid-liquid critical point in supercooled silicon
A novel liquid-liquid phase transition has been proposed and investigated in
a wide variety of pure substances recently, including water, silica and
silicon. From computer simulations using the Stillinger-Weber classical
empirical potential, Sastry and Angell [1] demonstrated a first order
liquid-liquid transition in supercooled silicon, subsequently supported by
experimental and simulation studies. Here, we report evidence for a
liquid-liquid critical end point at negative pressures, from computer
simulations using the SW potential. Compressibilities exhibit a growing maximum
upon lowering temperature below 1500 K and isotherms exhibit density
discontinuities below 1120 K, at negative pressure. Below 1120 K, isotherms
obtained from constant volume-temperature simulations exhibit non-monotonic,
van der Waals-like behavior signaling a first order transition. We identify Tc
~ 1120 +/- 12 K, Pc -0.60 +/- 0.15 GPa as the critical temperature and pressure
for the liquid-liquid critical point. The structure of the liquid changes
dramatically upon decreasing the temperature and pressure. Diffusivities vary
over 4 orders of magnitude, and exhibit anomalous pressure dependence near the
critical point. A strong relationship between local geometry quantified by the
coordination number, and diffusivity, is seen, suggesting that atomic mobility
in both low and high density liquids can usefully be analyzed in terms of
defects in the tetrahedral network structure. We have constructed the phase
diagram of supercooled silicon. We identify the lines of compressibility,
density extrema (maxima and minima) and the spinodal which reveal the
interconnection between thermodynamic anomalies and the phase behaviour of the
system as suggested in previous works [2-9]Comment: (to be published in revised form); small corrections to previous
version; Nature Physics 201
Configurational Entropy and Diffusivity of Supercooled Water
We calculate the configurational entropy S_conf for the SPC/E model of water
for state points covering a large region of the (T,rho) plane. We find that (i)
the (T,rho) dependence of S_conf correlates with the diffusion constant and
(ii) that the line of maxima in S_conf tracks the line of density maxima. Our
simulation data indicate that the dynamics are strongly influenced by S_conf
even above the mode-coupling temperature T_MCT(rho).Comment: Significant update of reference
Water and sodium intake habits and status of ultra-endurance runners during a multi-stage ultra-marathon conducted in a hot ambient environment: an observational field based study
<p>Abstract</p> <p>Background</p> <p>Anecdotal evidence suggests ultra-runners may not be consuming sufficient water through foods and fluids to maintenance euhydration, and present sub-optimal sodium intakes, throughout multi-stage ultra-marathon (MSUM) competitions in the heat. Subsequently, the aims were primarily to assess water and sodium intake habits of recreational ultra-runners during a five stage 225 km semi self-sufficient MSUM conducted in a hot ambient environment (T<sub>max</sub> range: 32°C to 40°C); simultaneously to monitor serum sodium concentration, and hydration status using multiple hydration assessment techniques.</p> <p>Methods</p> <p>Total daily, pre-stage, during running, and post-stage water and sodium ingestion of ultra-endurance runners (UER, <it>n</it> = 74) and control (CON, <it>n</it> = 12) through foods and fluids were recorded on Stages 1 to 4 by trained dietetic researchers using dietary recall interview technique, and analysed through dietary analysis software. Body mass (BM), hydration status, and serum sodium concentration were determined pre- and post-Stages 1 to 5.</p> <p>Results</p> <p>Water (overall mean (SD): total daily 7.7 (1.5) L/day, during running 732 (183) ml/h) and sodium (total daily 3.9 (1.3) g/day, during running 270 (151) mg/L) ingestion did not differ between stages in UER (<it>p</it> < 0.001 <it>vs</it>. CON). Exercise-induced BM loss was 2.4 (1.2)% (<it>p</it> < 0.001). Pre- to post-stage BM gains were observed in 26% of UER along competition. Pre- and post-stage plasma osmolality remained within normal clinical reference range (280 to 303 mOsmol/kg) in the majority of UER (<it>p</it> > 0.05 <it>vs</it>. CON pre-stage). Asymptomatic hyponatraemia (<135 mmol/L) was evident pre- and post-stage in <it>n</it> = 8 UER, corresponding to 42% of sampled participants. Pre- and post-stage urine colour, urine osmolality and urine/plasma osmolality ratio increased (<it>p</it> < 0.001) as competition progressed in UER, with no change in CON. Plasma volume and extra-cellular water increased (<it>p</it> < 0.001) 22.8% and 9.2%, respectively, from pre-Stage 1 to 5 in UER, with no change in CON.</p> <p>Conclusion</p> <p>Water intake habits of ultra-runners during MSUM conducted in hot ambient conditions appear to be sufficient to maintain baseline euhydration levels. However, fluid over-consumption behaviours were evident along competition, irrespective of running speed and gender. Normonatraemia was observed in the majority of ultra-runners throughout MSUM, despite sodium ingestion under benchmark recommendations.</p
A coherent picture of water at extreme negative pressure.
International audienceLiquid water at atmospheric pressure can be supercooled to 41 C (ref. 1) and superheated to C302 C (ref. 2). Experiments involving fluid inclusions of water in quartz suggest that water is capable of sustaining pressures as low as 140 MPa before it breaks by cavitation3. Other techniques, for which cavitation occurs consistently at around 30MPa (ref. 4), produce results that cast doubt on this claim. Here we reproduce the fluid-inclusion experiment, performing repeated measurements on a single sample--a method used in meteorology5, bioprotection6 and protein crystallization7, but not yet in liquid water under large mechanical tension. The resulting cavitation statistics are characteristic of a thermally activated process, and both the free energy and the volume of the critical bubble are well described by classical nucleation theory when the surface tension is reduced by less than 10%, consistent with homogeneous cavitation. The line of density maxima of water at negative pressure is found to reach 922:8 kgm3 at around 300 K, which further constrains its contested phase diagram
Entropy-driven liquid-liquid separation in supercooled water
Twenty years ago Poole et al. (Nature 360, 324, 1992) suggested that the
anomalous properties of supercooled water may be caused by a critical point
that terminates a line of liquid-liquid separation of lower-density and
higher-density water. Here we present an explicit thermodynamic model based on
this hypothesis, which describes all available experimental data for
supercooled water with better quality and with fewer adjustable parameters than
any other model suggested so far. Liquid water at low temperatures is viewed as
an 'athermal solution' of two molecular structures with different entropies and
densities. Alternatively to popular models for water, in which the
liquid-liquid separation is driven by energy, the phase separation in the
athermal two-state water is driven by entropy upon increasing the pressure,
while the critical temperature is defined by the 'reaction' equilibrium
constant. In particular, the model predicts the location of density maxima at
the locus of a near-constant fraction (about 0.12) of the lower-density
structure.Comment: 7 pages, 6 figures. Version 2 contains an additional supplement with
tables for the mean-field equatio
Genome-wide association study identifies multiple susceptibility loci for pancreatic cancer
We performed a multistage genome-wide association study (GWAS) including 7,683 individuals with pancreatic cancer and 14,397 controls of European descent. Four new loci reached genome-wide significance: rs6971499 at 7q32.3 (LINC-PINT; per-allele odds ratio [OR] = 0.79; 95% confidence interval [CI] = 0.74–0.84; P = 3.0×10−12), rs7190458 at 16q23.1 (BCAR1/CTRB1/CTRB2; OR = 1.46; 95% CI = 1.30–1.65; P = 1.1×10−10), rs9581943 at 13q12.2 (PDX1; OR = 1.15; 95% CI = 1.10–1.20; P = 2.4×10−9), and rs16986825 at 22q12.1 (ZNRF3; OR = 1.18; 95% CI = 1.12–1.25; P = 1.2×10−8). An independent signal was identified in exon 2 of TERT at the established region 5p15.33 (rs2736098; OR = 0.80; 95% CI = 0.76–0.85; P = 9.8×10−14). We also identified a locus at 8q24.21 (rs1561927; P = 1.3×10−7) that approached genome-wide significance located 455 kb telomeric of PVT1. Our study has identified multiple new susceptibility alleles for pancreatic cancer worthy of follow-up studies
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