Eu@C86 isomers: Calculated relative populations

Abstract

Relative populations of four energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C₈₆ are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/3-21G?～?SDD entropy term, M06-2X/6-31G*～SDD or B2PLYP(D)/6-31G*～SDD energetics). The calculations confirm that the recently isolated Eu@C₁(7)-C₈₆ species is a major isomer in a relevant temperature region. Relationship to the empty C₈₆ cages is discussed, too.     

Massive transformation and absolute stability

Under carefully chosen conditions, solidification theory may be applied to solid-state transformations, and this has been done here for composition-invariant diffusion transformations. The predictions of the modeling are compared with isovelocity experiments in two iron systems, Fe-7.29 wt pct Cr and Fe-3.1 wt pct Ni. The ferrite to austenite phase transformation is used to demonstrate that stabilization of a planar transformation front at absolute stability is the natural lower velocity limit for a composition-invariant (massive) transformation. The results of the model, which includes nonequilibrium effects, clearly show that steady-state plane-front growth leading to composition invariance can be obtained at various temperatures depending on the growth velocity. In the lower velocity range, at the limit of absolute stability (of the order of 10 μm/s in the systems studied), the transformation interface moves under conditions of local equilibrium, and the temperature corresponds to the lower solvus temperature. At higher velocity (of the order of the interface diffusion rate, which in these systems is of the order of cm/s), the transformation is predicted to proceed at temperatures close to T ₀. At even higher rates, atom attachment kinetic undercooling will decrease the transformation temperature with respect to T ₀. In some cases, this temperature might even drop below the lower solvus. This article is based on a presentation made at the symposium entitled “The Mechanisms of the Massive Transformation,” a part of the Fall 2000 TMS Meeting held October 16–19, 2000, in St. Louis, Missouri, under the auspices of the ASM Phase Transformations Committee.     

Theory of correlations in partly labelled homopolymer melts

Small-angle neutron scattering by a polymer melt with partly tagged chains is considered. When several types of chain (differently labelled) are present in the system a new long-range correlation effect which modifies the scattering spectrum is predicted. This effect will arise because of the chemical polydispersity of the sample. A general formalism is developed to calculate the scattering intensity and is applied to special cases: diblock and triblock chains. It is shown that even a small chemical polydispersity leads to important long-range fluctuations and modifies the scattering spectrum substantially.     

Online Calculation and Prediction of the Strip Temperature in a Hot Strip Finishing Mill

The paper deals with a physical model for the calculation of the strip temperature in a hot rolling mill. Beside the heat transfer from the strip to the environment in the different mill sections a sub‐model for the material properties of steel including phase transitions is introduced. For the application in a process automation system an online adaptation of the model to the current state of the mill is indispensable. The adaptation is explained in detail.     

Alpha 1-adrenoceptors and calcium sources in adrenergic neurogenic contractions of rat vas deferens

1. The involvement of alpha 1-adrenoceptor subtypes in adrenergic neurogenic contractions of different type was studied in epididymal and prostatic portions of the rat vas deferens. 2. The adrenergic component of neurogenic contractions was isolated by suramin (300 microM). Twitch-like and tonic contractions were elicited by appropriate pulse patterns of electrical field stimulation, and contractions relying on intracellular calcium mobilization and calcium entry were isolated by means of nifedipine (10 microM) and ryanodine (20 microM), respectively. Increasing concentrations of 2-(2,6-dimethoxyphenoxyethyl)aminomethyl-1,4-benzodioxane (WB 4101), alpha-ethyl-3,4,5-trimethoxy-alpha-(3-((2-(2-methoxyphenoxy)ethyl)- amino)-propyl)benzeneacetonitrile (HV 723), prazosin and 5-methylurapidil progressively, monophasically and with potency decreasing in that order reduced and finally abolished all types of contraction, with one exception: concentration-effect curves of 5-methylurapidil in epididymal segments in the presence of ryanodine levelled off at about 75% inhibition. In the presence of both nifedipine (10 microM) and ryanodine (20 microM), contractions were abolished. 3. Contractions elicited by exogenous noradrenaline were also studied in the presence of either nifedipine 10 microM (prostatic segments) or ryanodine 20 microM (epididymal segments). Increasing concentrations of tamsulosin, WB 4101, benoxathian, HV 723, prazosin, 5-methylurapidil and urapidil progressively, monophasically and with potency decreasing in that order reduced and eventually abolished both kinds of contraction, with two exceptions: in epididymal segments in the presence of ryanodine, the concentration-effect curve of 5-methylurapidil was biphasic and the curve of urapidil levelled off at only partial inhibition. 4. In slices prepared from the prostatic end and preincubated with [3H]-noradrenaline, WB 4101, HV 723, prazosin and 5-methylurapidil, at the highest concentrations tested against neurogenic contractions, increased only slightly the overflow of tritium elicited by trains of 50 pulses at 5 Hz. 5. It is concluded that two alpha l-adrenoceptor subtypes mediate adrenergic neurogenic contractions of rat vas deferens. The main one, pharmacologically alpha 1A, activates both calcium mobilization and entry. In addition there is a second receptor, not previously detected in the vas deferens and not corresponding to any named alpha l subtype, characterized by high and similar affinity for tamsulosin, WB 4101, benoxathian,HV 723 and prazosin and very low affinity for 5-methylurapidil and urapidil, and linked exclusively to calcium entry. Both subtypes and their respective transduction pathways also contribute to contractions elicited by exogenous noradrenaline. An alpha 1B-adrenoceptor-mediated contraction was not found under any experimental conditions.     

The impact of agricultural management practices on nutrient losses to water: data on the effects of soil drainage characteristics.

Against the background of increasing nutrient concentrations in Irish water bodies, this study set out to gain information on the potential of agricultural grassland to lose nutrients to water. Overland flow, flow from artificial subsurface drains and stream flow were gauged and sampled during heavy rainfall events. Dissolved reactive phosphorus (DRP), potassium (K), total ammonia (TA), and total oxidised nitrogen (TON) were measured in water samples. When the nutrient concentrations in water were examined in relation to the grassland management practices of the study catchments it emerged that soil P levels, the application of organic and inorganic fertilisers before heavy rainfall and the presence of grazing animals could all influence nutrient concentrations in surface and subsurface drainage water. Overall, the drainage characteristics of soil were found to have a considerable influence on the potential of land to lose nutrients to water.     

A Graphene Field-Effect Device

In this letter, a top-gated field-effect device (FED) manufactured from monolayer graphene is investigated. Except for graphene deposition, a conventional top-down CMOS-compatible process flow is applied. Carrier mobilities in graphene pseudo-MOS structures are compared to those obtained from the top-gated Graphene-FEDs. The extracted values exceed the universal mobility of silicon and silicon-on-insulator MOSFETs     

Two Isomers of C60F48: Computed Inter-isomeric Equilibrium

C₆₀F₄₈ has been known to exist in two isomeric forms of D₃ and S₆ symmetries. However, the quantum-chemical calculations have not agreed on their stability order though a near-isoenergetic picture is otherwise always encountered. In order to clarify the situation, the entropy effects are evaluated for synthetic temperatures of about 500K. The entropy evaluations suggest that the D₃ isomer should be more stable in the potential energy by 2.05-2.55 kcal/mol (to which term the ab initio data are closer than the semiempirical ones).     

NEDAP-Wahlcomputer – Manipulationsmethoden an Hard- und Software

In Deutschland geh?rt der Einsatz von NEDAP-Wahlcomputern in immer mehr Gemeinden zum Alltag. Durch Untersuchungen zur Sicherheit und Manipulierbarkeit konnten Erkenntnisse gewonnen werden, mit welchen Methoden manipulierte Software in den Wahlcomputer eingebracht und Hardwarekomponenten ausgetauscht werden k?nnen. Dadurch ist erstmals eine Beurteilung der Eignung der NEDAP-Wahlcomputer hinsichtlich der Anforderungen an manipulationsfeste, nachvollziehbare und transparente Wahlen m?glich.