173 research outputs found
Conformational and Structural Relaxations of Poly(ethylene oxide) and Poly(propylene oxide) Melts: Molecular Dynamics Study of Spatial Heterogeneity, Cooperativity, and Correlated Forward-Backward Motion
Performing molecular dynamics simulations for all-atom models, we
characterize the conformational and structural relaxations of poly(ethylene
oxide) and poly(propylene oxide) melts. The temperature dependence of these
relaxation processes deviates from an Arrhenius law for both polymers. We
demonstrate that mode-coupling theory captures some aspects of the glassy
slowdown, but it does not enable a complete explanation of the dynamical
behavior. When the temperature is decreased, spatially heterogeneous and
cooperative translational dynamics are found to become more important for the
structural relaxation. Moreover, the transitions between the conformational
states cease to obey Poisson statistics. In particular, we show that, at
sufficiently low temperatures, correlated forward-backward motion is an
important aspect of the conformational relaxation, leading to strongly
nonexponential distributions for the waiting times of the dihedrals in the
various conformational statesComment: 13 pages, 13 figure
Sources of variation in simulated ecosystem carbon storage capacity from the 5th Climate Model Intercomparison Project (CMIP5)
Ecosystem carbon (C) storage strongly regulates climate-C cycle feedback and is largely determined by both C residence time and C input from net primary productivity (NPP). However, spatial patterns of ecosystem C storage and its variation have not been well quantified in earth system models (ESMs), which is essential to predict future climate change and guide model development. We intended to evaluate spatial patterns of ecosystem C storage capacity simulated by ESMs as part of the 5th Climate Model Intercomparison Project (CMIP5) and explore the sources of multi-model variation from mean residence time (MRT) and/or C inputs. Five ESMs were evaluated, including C inputs (NPP and [gross primary productivity] GPP), outputs (autotrophic/heterotrophic respiration) and pools (vegetation, litter and soil C). ESMs reasonably simulated the NPP and NPP/GPP ratio compared with Moderate Resolution Imaging Spectroradiometer (MODIS) estimates except NorESM. However, all of the models significantly underestimated ecosystem MRT, resulting in underestimation of ecosystem C storage capacity. CCSM predicted the lowest ecosystem C storage capacity (~10 kg C mâ2) with the lowest MRT values (14 yr), while MIROC-ESM estimated the highest ecosystem C storage capacity (~36 kg C mâ2) with the longest MRT (44 yr). Ecosystem C storage capacity varied considerably among models, with larger variation at high latitudes and in Australia, mainly resulting from the differences in the MRTs across models. Our results indicate that additional research is needed to improve post-photosynthesis C-cycle modelling, especially at high latitudes, so that ecosystem C residence time and storage capacity can be appropriately simulated
A Manifesto Concerning the Legal Protection of Computer Programs
Rationale: There is conflicting evidence on whether patients with asthma experience an accelerated decline in lung function with age. We examined the association between postbronchodilator lung function, asthma, chronic rhinosinusitis (CRS), and atopy with age using a large European sample. Methods: In 17 centers in 11 European countries, case control studies were nested within representative cross-sectional surveys of adults aged less than 75 years. Representative samples of participants with asthma, CRS or both and controls were assessed for postbronchodilator ventilatory function, smoking history, atopy, and treatment. Multiple regression was used to assess the interactive effects of age and diagnostic group on decline in postbronchodilator ventilatory function. Results: A total of 3337 participants provided adequate data (778 with asthma, 399 with CRS, 244 with both asthma and CRS and 1916 controls who had neither asthma nor CRS). Participants with asthma had lower FEV1/FVC (-4.09% (95% CI: -5.02, -3.15, P < 0.001) and a steeper slope of FEV1/FVC against age (-0.14%/annum [95%CI: -0.19, -0.08]) equivalent to smoking 1-2 packs of cigarettes per day. Those with atopy had a slope equivalent to controls. Conclusions: People with asthma have a steeper decline in postbronchodilator lung function with age, but neither CRS nor atopy alone were associated with such decline
Multi vegetation model evaluation of the Green Sahara climate regime
During the Quaternary, the Sahara desert was periodically colonized by vegetation, likely because of orbitally induced rainfall increases. However, the estimated hydrological change is not reproduced in climate model simulations, undermining confidence in projections of future rainfall. We evaluated the relationship between the qualitative information on past vegetation coverage and climate for the mid-Holocene using three different dynamic vegetation models. Compared with two available vegetation reconstructions, the models require 500â800 mm of rainfall over 20°â25°N, which is significantly larger than inferred from pollen but largely in agreement with more recent leaf wax biomarker reconstructions. The magnitude of the response also suggests that required rainfall regime of the early to middle Holocene is far from being correctly represented in general circulation models. However, intermodel differences related to moisture stress parameterizations, biases in simulated present-day vegetation, and uncertainties about paleosoil distributions introduce uncertainties, and these are also relevant to Earth system model simulations of African humid periods
Free Energy of the Hydrophobic Interaction from Molecular Dynamics Simulations: The Effects of Solute and Solvent Polarizability
Diffusion of water and sodium counter-ions in nanopores of a ÎČ-lactoglobulin crystal: a molecular dynamics study
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