Effect of geometric and electronic structures on the finite temperature behavior of Na58_{58}, Na57_{57}, and Na55_{55} clusters

An analysis of the evolutionary trends in the ground state geometries of Na$_{55}$ to Na$_{62}$ reveals Na$_{58}$, an electronic closed--shell system, shows namely an electronically driven spherical shape leading to a disordered but compact structure. This structural change induces a strong {\it connectivity} of short bonds among the surface atoms as well as between core and surface atoms with inhomogeneous strength in the ground state geometry, which affects its finite--temperature behavior. By employing {\it ab initio} density--functional molecular dynamics, we show that this leads to two distinct features in specific heat curve compared to that of Na$_{55}$: (1) The peak is shifted by about 100 K higher in temperature. (2) The transition region becomes much broader than Na$_{55}$. The inhomogeneous distribution of bond strengths results in a broad melting transition and the strongly connected network of short bonds leads to the highest melting temperature of 375 K reported among the sodium clusters. Na$_{57}$, which has one electron less than Na$_{58}$, also possesses stronger short--bond network compared with Na$_{55}$, resulting in higher melting temperature (350 K) than observed in Na$_{55}$. Thus, we conclude that when a cluster has nearly closed shell structure not only geometrically but also electronically, it show a high melting temperature. Our calculations clearly bring out the size--sensitive nature of the specific heat curve in sodium clusters.Comment: 7 pages, 11 figure

Konsum ökologischer Milch aus gesundheitlichen Gründen - Eine qualitative Erhebung auf deutschen Demeter Milchviehbetrieben und bei ihren Kunden

Supposedly beneficial nutritional compositions were found in organic milk. Studies report that the consumption of organic milk products affects health eg. prevention of eczema in children. Single cases describe a better digestibility of organic milk for consumers suffering from diverse atopic disorders and food allergies. To clarify whether this is a real phenomenon, a survey in combination with interviews was carried out on bio-dynamic milk farms and with affected consumers in Germany. The results show that there are consumers which are buying fresh bio-dynamic raw milk because of a better personal digestibility

Surface structure in simple liquid metals. An orbital free first principles study

Molecular dynamics simulations of the liquid-vapour interfaces in simple sp-bonded liquid metals have been performed using first principles methods. Results are presented for liquid Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl, and Si at thermodynamic conditions near their respective triple points, for samples of 2000 particles in a slab geometry. The longitudinal ionic density profiles exhibit a pronounced stratification extending several atomic diameters into the bulk, which is a feature already experimentally observed in liquid K, Ga, In, Sn and Hg. The wavelength of the ionic oscillations shows a good scaling with the radii of the associated Wigner-Seitz spheres. The structural rearrangements at the interface are analyzed in terms of the transverse pair correlation function, the coordination number and the bond-angle distribution between nearest neighbors. The valence electronic density profile also shows (weaker) oscillations whose phase, with respect to those of the ionic profile, changes from opposite phase in the alkalis to almost in-phase for Si.Comment: 16 pages, 18 figures, 5 tables. Submitted to Phys. Rev.

Impurity effects on the melting of Ni clusters

We demonstrate that the addition of a single carbon impurity leads to significant changes in the thermodynamic properties of Ni clusters consisting of more than a hundred atoms. The magnitude of the change induced is dependent upon the parameters of the Ni-C interaction. Hence, thermodynamic properties of Ni clusters can be effectively tuned by the addition of an impurity of a particular type. We also show that the presence of a carbon impurity considerably changes the mobility and diffusion of atoms in the Ni cluster at temperatures close to its melting point. The calculated diffusion coefficients of the carbon impurity in the Ni cluster can be used for a reliable estimate of the growth rate of carbon nanotubes.Comment: 27 pages, 13 figure

Multivariate Prediction of Total Water Storage Changes Over West Africa from Multi-Satellite Data

West African countries have been exposed to changes in rainfall patterns over the last decades, including a significant negative trend. This causes adverse effects on water resources of the region, for instance, reduced freshwater availability. Assessing and predicting large-scale total water storage (TWS) variations are necessary for West Africa, due to its environmental, social, and economical impacts. Hydrological models, however, may perform poorly over West Africa due to data scarcity. This study describes a new statistical, data-driven approach for predicting West African TWS changes from (past) gravity data obtained from the gravity recovery and climate experiment (GRACE), and (concurrent) rainfall data from the tropical rainfall measuring mission (TRMM) and sea surface temperature (SST) data over the Atlantic, Pacific, and Indian Oceans. The proposed method, therefore, capitalizes on the availability of remotely sensed observations for predicting monthly TWS, a quantity which is hard to observe in the field but important for measuring regional energy balance, as well as for agricultural, and water resource management.Major teleconnections within these data sets were identified using independent component analysis and linked via low-degree autoregressive models to build a predictive framework. After a learning phase of 72 months, our approach predicted TWS from rainfall and SST data alone that fitted to the observed GRACE-TWS better than that from a global hydrological model. Our results indicated a fit of 79 % and 67 % for the first-year prediction of the two dominant annual and inter-annual modes of TWS variations. This fit reduces to 62 % and 57 % for the second year of projection. The proposed approach, therefore, represents strong potential to predict the TWS over West Africa up to 2 years. It also has the potential to bridge the present GRACE data gaps of 1 month about each 162days as well as a—hopefully—limited gap between GRACE and the GRACE follow-on mission over West Africa. The method presented could also be used to generate a near real-time GRACE forecast over the regions that exhibit strong teleconnections

An orbital-free molecular dynamics study of melting in K_20, K_55, K_92, K_142, Rb_55 and Cs_55 clusters

The melting-like transition in potasium clusters K_N, with N=20, 55, 92 and 142, is studied by using an orbital-free density-functional constant-energy molecular dynamics simulation method, and compared to previous theoretical results on the melting-like transition in sodium clusters of the same sizes. Melting in potasium and sodium clusters proceeds in a similar way: a surface melting stage develops upon heating before the homogeneous melting temperature is reached. Premelting effects are nevertheless more important and more easily established in potasium clusters, and the transition regions spread over temperature intervals which are wider than in the case of sodium. For all the sizes considered, the percentage melting temperature reduction when passing from Na to K clusters is substantially larger than in the bulk. Once those two materials have been compared for a number of different cluster sizes, we study the melting-like transition in Rb_55 and Cs_55 clusters and make a comparison with the melting behavior of Na_55 and K_55. As the atomic number increases, the height of the specific heat peaks decreases, their width increases, and the melting temperature decreases as in bulk melting, but in a more pronounced way.Comment: LaTeX file. 6 pages with 17 pictures. Final version with minor change

Short-chain fatty acid propionate protects from hypertensive cardiovascular damage

BACKGROUND: Arterial hypertension and its organ sequelae show characteristics of T cell mediated inflammatory diseases. Experimental anti-inflammatory therapies have been shown to ameliorate hypertensive end-organ damage. Recently, the CANTOS study targeting interleukin-1β demonstrated that anti-inflammatory therapy reduces cardiovascular risk. The gut microbiome plays pivotal role in immune homeostasis and cardiovascular health. Short-chain fatty acids (SCFA) are produced from dietary fiber by gut bacteria and affect host immune homeostasis. Here, we investigated effects of the SCFA propionate in two different mouse models of hypertensive cardiovascular damage. METHODS: To investigate the effect of SCFA on hypertensive cardiac damage and atherosclerosis, wild-type NMRI (WT) or ApoE(-/-) deficient mice received propionate (200mM) or control in the drinking water. To induce hypertension, WT mice were infused with Angiotensin (Ang)II (1.44mg/kg/d s.c.) for 14 days. To accelerate the development of atherosclerosis, ApoE(-/-) mice were infused with AngII (0.72mg/kg/d s.c.) for 28 days. Cardiac damage and atherosclerosis were assessed using histology, echocardiography, in vivo electrophysiology, immunofluorescence, and flow cytometry. Blood pressure was measured by radiotelemetry. Regulatory T cell (Treg) depletion using PC61 antibody was used to examine the mode of action of propionate. RESULTS: Propionate significantly attenuated cardiac hypertrophy, fibrosis, vascular dysfunction, and hypertension in both models. Susceptibility to cardiac ventricular arrhythmias was significantly reduced in propionate-treated AngII-infused WT mice. Aortic atherosclerotic lesion area was significantly decreased in propionate-treated ApoE(-/-). Systemic inflammation was mitigated by propionate treatment, quantified as a reduction in splenic effector memory T cell frequencies and splenic T helper 17 cells in both models, and a decrease in local cardiac immune cell infiltration in WT mice. Cardioprotective effects of propionate were abrogated in Treg-depleted AngII-infused mice, suggesting the effect is Treg-dependent. CONCLUSIONS: Our data emphasize an immune-modulatory role of SCFAs and their importance for cardiovascular health. The data suggest that lifestyle modifications leading to augmented SCFA production could be a beneficial non-pharmacological preventive strategy for patients with hypertensive cardiovascular disease

Nanomechanics and Sodium Permeability of Endothelial Surface Layer Modulated by Hawthorn Extract WS 1442

The endothelial glycocalyx (eGC) plays a pivotal role in the physiology of the vasculature. By binding plasma proteins, the eGC forms the endothelial surface layer (ESL) which acts as an interface between bloodstream and endothelial cell surface. The functions of the eGC include mechanosensing of blood flow induced shear stress and thus flow dependent vasodilation. There are indications that levels of plasma sodium concentrations in the upper range of normal and beyond impair flow dependent regulation of blood pressure and may therefore increase the risk for hypertension. Substances, therefore, that prevent sodium induced endothelial dysfunction may be attractive for the treatment of cardiovascular disease. By means of combined atomic force - epifluorescence microscopy we studied the impact of the hawthorn (Crataegus spp.) extract WS 1442, a herbal therapeutic with unknown mechanism of action, on the mechanics of the ESL of ex vivo murine aortae. Furthermore, we measured the impact of WS 1442 on the sodium permeability of endothelial EA.hy 926 cell monolayer. The data show that (i) the ESL contributes by about 11% to the total endothelial barrier resistance for sodium and (ii) WS 1442 strengthens the ESL resistance for sodium up to about 45%. This mechanism may explain some of the vasoprotective actions of this herbal therapeutic

Coalescence of nanoscale metal clusters: Molecular-dynamics study

We study the coalescence of nanoscale metal clusters in an inert-gas atmosphere using constant-energy molecular dynamics. The coalescence proceeds via atomic diffusion with the release of surface energy raising the temperature. If the temperature exceeds the melting point of the coalesced cluster, a molten droplet forms. If the temperature falls between the melting point of the larger cluster and those of the smaller clusters, a metastable molten droplet forms and freezes.Comment: 5 figure