Simulation of the thermally induced austenitic phase transition in NiTi nanoparticles

The reverse martensitic ("austenitic") transformation upon heating of equiatomic nickel-titanium nanoparticles with diameters between 4 and 17 nm is analyzed by means of molecular-dynamics simulations with a semi-empirical model potential. After constructing an appropriate order parameter to distinguish locally between the monoclinic B19' at low and the cubic B2 structure at high temperatures, the process of the phase transition is visualized. This shows a heterogeneous nucleation of austenite at the surface of the particles, which propagates to the interior by plane sliding, explaining a difference in austenite start and end temperatures. Their absolute values and dependence on particle diameter are obtained and related to calculations of the surface induced size dependence of the difference in free energy between austenite and martensite.Comment: 6 pages, 4 figures, accepted for publication in "The European Physical Journal B

Interatomic-Coulombic-decay-induced recapture of photoelectrons in helium dimers

We investigate the onset of photoionization shakeup induced interatomic Coulombic decay (ICD) in He2 at the He+*(n = 2) threshold by detecting two He+ ions in coincidence. We find this threshold to be shifted towards higher energies compared to the same threshold in the monomer. The shifted onset of ion pairs created by ICD is attributed to a recapture of the threshold photoelectron after the emission of the faster ICD electron.Comment: 5 Pages, 2 Figure

Vibrationally Resolved Decay Width of Interatomic Coulombic Decay in HeNe

We investigate the ionization of HeNe from below the He 1s3p excitation to the He ionization threshold. We observe HeNe$^+$ ions with an enhancement by more than a factor of 60 when the He side couples resonantly to the radiation field. These ions are an experimental proof of a two-center resonant photoionization mechanism predicted by Najjari et al. [Phys. Rev. Lett. 105, 153002 (2010)]. Furthermore, our data provide electronic and vibrational state resolved decay widths of interatomic Coulombic decay (ICD) in HeNe dimers. We find that the ICD lifetime strongly increases with increasing vibrational state.Comment: 7 pages, 5 figure

A measurement of the evolution of Interatomic Coulombic Decay in the time domain

During the last 15 years a novel decay mechanism of excited atoms has been discovered and investigated. This so called ''Interatomic Coulombic Decay'' (ICD) involves the chemical environment of the electronically excited atom: the excitation energy is transferred (in many cases over long distances) to a neighbor of the initially excited particle usually ionizing that neighbor. It turned out that ICD is a very common decay route in nature as it occurs across van-der-Waals and hydrogen bonds. The time evolution of ICD is predicted to be highly complex, as its efficiency strongly depends on the distance of the atoms involved and this distance typically changes during the decay. Here we present the first direct measurement of the temporal evolution of ICD using a novel experimental approach.Comment: 6 pages, 4 figures, submitted to PR

Heterogeneous reactions in aircraft gas turbine engines

[1] One-dimensional flow models and unity probability heterogeneous rate parameters are used to estimate the maximum effect of heterogeneous reactions on trace species evolution in aircraft gas turbines. The analysis includes reactions on soot particulates and turbine/nozzle material surfaces. Results for a representative advanced subsonic engine indicate the net change in reactant mixing ratios due to heterogeneous reactions is <10 À6 for O 2 , CO 2 , and H 2 O, and <10 À10 for minor combustion products such as SO 2 and NO 2 . The change in the mixing ratios relative to the initial values is < 0.01%. Since these estimates are based on heterogeneous reaction probabilities of unity, the actual changes will be even lower. Thus, heterogeneous chemistry within the engine cannot explain the high conversion of SO 2 to SO 3 whicsome wake models require to explain the observed levels of vola tile aerosols. Furthermore, turbine heterogeneous processes will not effect exhaust NO x or NO y levels

Photoelectron circular dichroism of O 1ss-photoelectrons of uniaxially oriented trifluoromethyloxirane: Energy dependence and sensitivity to molecular configuration

The photoelectron circular dichroism (PECD) of the O 1s-photoelectrons of trifluoromethyloxirane(TFMOx) is studied experimentally and theoretically for different photoelectron kinetic energies. The experiments were performed employing circularly polarized synchrotron radiation and coincidentelectron and fragment ion detection using Cold Target Recoil Ion Momentum Spectroscopy. The corresponding calculations were performed by means of the Single Center method within the relaxed-core Hartree-Fock approximation. We concentrate on the energy dependence of the differential PECD of uniaxially oriented TFMOx molecules, which is accessible through the employed coincident detection. We also compare results for differential PECD of TFMOx to those obtained for the equivalent fragmentation channel and similar photoelectron kinetic energy of methyloxirane (MOx), studied in our previous work. Thereby, we investigate the influence of the substitution of the methyl-group by the trifluoromethyl-group at the chiral center on the molecular chiral response. Finally, the presently obtained angular distribution parameters are compared to those available in literature.Comment: 6 fig

Het VOLASOIL blootstellingsmodel, gebaseerd op CSOIL, voor bodems die verontreinigd zijn met vluchtige verbindingen

Het blootstellingsmodel CSOIL is ontwikkeld voor de afleiding van de Interventiewaarden voor bodem- en grondwatersanering. Deze Interventiewaarden zijn gebaseerd op het potentiele risico voor de mens bij blootstelling aan bodemverontreiniging. Theoretische evaluatie van de vervluchtigingsmodule uit het CSOIL-model heeft aangetoond dat de module niet geschikt is voor actuele risico-analyse. Daarom is het VOLASOIL-model ontwikkeld voor de actuele risico-analyse in het geval van bodemverontreiniging met vluchtige verbindingen. Het VOLASOIL-model berekent, voor de Nederlandse situatie, de binnenluchtconcentratie in huizen gebouwd op dergelijk vervuilde bodems. Het model kan beschouwd worden als een optimum tussen degelijke theoretische onderbouwing en toepasbaarheid in de praktijk van het bodemonderzoek. Doordat een flexibele combinatie mogelijk is tussen meten en rekenen en omdat het model berekeningen kan uitvoeren voor verschillende verontreinigingssituaties (drijflaag, puur produkt in de onverzadigde zone, gecontamineerd grondwater in de kruipruimte, etc.), kan het model gebruikt worden voor locatie-specifieke risico-analyse. Het VOLASOIL-model zou gebruikt kunnen gaan worden als een beslissingsondersteunend instrument in het kader van de saneringsurgentiesystematiek (Wet Bodembescherming), de systematiek voor de beoordeling van de bodemkwaliteit bij bouwvergunningsaanvragen (Woningwet) en Actief Bodembeheer (Ruimtelijke Ordening). Ten behoeve van het gebruik in de praktijk is een gebruikersvriendelijke windows-applicatie ontwikkeld. Dit computerprogramma is bij het RIVM te verkrijgen.The CSOIL exposure model was developed for derivation of ntervention Values for soil and groundwater clean-up. These Intervention Values are based on potential risks to humans exposed to soil contaminants. Theoretical evaluation of the CSOIL's volatilization module has shown to be not suitable for actual risk-assessment. For this reason, the VOLASOIL model has been developed for actual risk assessment in case of volatile soil contaminants. The VOLASOIL model calculates the indoor air concentration for the Dutch situation in buildings situated on soils contaminated with volatile compounds. The VOLASOIL model can be seen as an optimum between scientifically sound and applicable in practice. The model can be used for site-specific risk assessment because of the possibility of flexible combination of modelling and measurements and calculations being made for several specific contamination cases. Some of these are floating contaminant layers, pure contaminant in the open capillary zone, contaminated groundwater in crawl spaces, et cetera. The VOLASOIL model could be used as a decision-support tool within the framework of soil clean-up priority (Soil Protection Act), construction permit issues (Housing Act), and soil quality management (spatial planning). A user-friendly Windows-application has been developed for using the VOLASOIL model in practice. This computer program can be obtained at the RIVM.DGM/B

De accumulatie van de bodem verontreinigende stoffen in gewassen, locatie-specifieke berekening gebaseerd op de CSOIL module. Deel I Evaluatie en suggesties voor model ontwikkeling

Voor de humane blootstelling aan bodemverontreinigende stoffen via de consumptie van planten is een verkenning uitgevoerd naar de mogelijkheid van locatie-specifieke risico-inschattingen. Deze inschattingen van het actuele risico zijn nodig voor beslissingen om te saneren. In het rapport wordt voortgebouwd op de module voor plantenopname van verontreinigende stoffen in het CSOIL model (v. 7.1) voor de berekening van de Nederlandse interventiewaarden op basis van potentiele risico-inschattingen. Voor ongeveer de helft van de onderzochte verontreinigende stoffen blijkt de route via consumptie van planten 80% of meer bij te dragen aan de totale blootstelling. In dit rapport wordt de aandacht in de eerste plaats gericht op de invloed van het bodemtype op de accumulatie van bodemverontreinigende stoffen in planten en er wordt ingegaan op de consequenties van de keuze van gewassen in het model. Er is een onderzoek gedaan naar alternatieve modellen. Voor metalen lijkt het Duitse UMS model een goede aansluiting te geven. Voor organische stoffen is de beschrijving van het transport van de verontreinigende stoffen door de stengels en bladeren een zwak punt in de CSOIL module. Dit onderdeel zou voor de opname door bladgewassen kunnen worden verbeterd met behulp van het model van Trapp en Matthiess. Dit model is ook ingebouwd in het EUSES-model (Europees Uniform Systeem voor de Evaluatie van Stoffen), maar is nog niet gevalideerd.In relation tot the decision to undertake remedial action on a site the possibilities are reviewed of location-specific estimations of human exposure by consumption of crops grown on that site. The model CSOIL is used for the calculation of the Dutch intervention values on basis of assessment of potential risks. The plant module of CSOIL (v. 7.1) is used as a basis to develop the aspect of accumulation in plants from potential to actual risk-assessment. According to calculations with CSOIL for about half of the reviewed soil contaminants the total estimated human exposure is based for 80% or more on the consumption of crops from the contaminated area. In this report the main attention is given to the impact of soil parameters on the amounts of soil contaminants in consumed crops and the choice of crops in the model. Alternative models are reviewed. For metals the German UMS model seems to be useful. For organic contaminants the description of the transport of compounds to plant stems and leaves is a weak point in the CSOIL module. This part can possibly be improved for leafy crops by applying the Trapp en Matthiess model. This model is also being used in the EUSES-model (European Uniform System for the Evaluation of Substances), but is not yet validated.DGM/B