Sebastian Jaksch

KWS-1 high-resolution small-angle neutron scattering instrument at JCNS: current state

The KWS-1 small-angle neutron scattering (SANS) instrument operated by the Julich Centre for Neutron Science (JCNS) at the research reactor FRM II of the Heinz Maier-Leibnitz Zentrum in Garching near Munich has been recently upgraded. The KWS-1 instrument was updated, from its active collimation apertures to the detector cabling. Most of the parts of the instrument were installed for the first time, including a broadband polarizer, a large-cross-section radio-frequency spin flipper, a chopper and neutron lenses. A custom-designed hexapod in the sample position allows heavy loads and precise sample positioning in the beam for conventional SANS experiments as well as for grazing-incidence SANS under applied magnetic field. With the foreseen in situ polarization analysis the main scientific topic of the instrument tends towards magnetism. The performance of the polarizer and flipper was checked with a polarized 3He cell at the sample position. The results of these checks and a comparison of test measurements on a ferrofluid in a magnetic field with polarized and nonpolarized neutrons are presented.

Influence of ibuprofen on phospholipid membranes

A basic understanding of biological membranes is of paramount importance as these membranes comprise the very building blocks of life itself. Cells depend in their function on a range of properties of the membrane, which are important for the stability and function of the cell, information and nutrient transport, waste disposal, and finally the admission of drugs into the cell and also the deflection of bacteria and viruses. We have investigated the influence of ibuprofen on the structure and dynamics of L-α-phosphatidylcholine (SoyPC) membranes by means of grazing incidence small-angle neutron scattering, neutron reflectometry, and grazing incidence neutron spin echo spectroscopy. From the results of these experiments, we were able to determine that ibuprofen induces a two-step structuring behavior in the SoyPC films, where the structure evolves from the purely lamellar phase for pure SoyPC over a superposition of two hexagonal phases to a purely hexagonal phase at high concentrations. A relaxation, which is visible when no ibuprofen is present in the membrane, vanishes upon addition of ibuprofen. This we attribute to a stiffening of the membrane. This behavior may be instrumental in explaining the toxic behavior of ibuprofen in long-term application.

Concept for a Time-of-Flight Small Angle Neutron Scattering Instrument at the European Spallation Source

Abstract A new Small Angle Neutron Scattering instrument is proposed for the European Spallation Source. The pulsed source requires a time-of-flight analysis of the gathered neutrons at the detector. The optimal instrument length is found to be rather large, which allows for a polarizer and a versatile collimation. The polarizer allows for studying magnetic samples and incoherent background subtraction. The wide collimation will host VSANS and SESANS options that increase the resolution of the instrument towards µm and tens of µm, respectively. Two 1xa0m 2 area detectors will cover a large solid angle simultaneously. The expected gains for this new instrument will lie in the range between 20 and 36, depending on the assessment criteria, when compared to up-to-date reactor based instruments. This will open new perspectives for fast kinetics, weakly scattering samples, and multi-dimensional contrast variation studies.

Nanoscale rheology at solid-complex fluid interfaces

Here we present an approach to measure dynamic membrane properties of phospholipid membranes close to an interface. As an example we show results of the membrane dynamics of a phospholipid membrane multilayer-stack on a solid substrate (silicon). On this sample we were able to measure local interaction and friction parameters using Grazing Incidence Neutron Spin Echo Spectroscopy (GINSES), where an evanescent neutron wave probes the fluctuations close to a rigid interface. With this method it is possible to access length scales in the nano to micrometer region as well as energies in the μeV range. Using a new neutron resonator structure we achieved the required intensity gain for this experiment. During our investigations we found an excitation mode of the phospholipid membrane that has not been reported previously and only became visible using the new methodology. We speculate that the energy transported by that undulation can also serve to distribute energy over a larger area of the membrane, stabilizing it. This new methodology has the capability to probe the viscoelastic effects of biological membranes, becoming a new tool for tribology on the nanoscale and has allowed the observation of the hitherto invisible property of phospholipid membranes using neutrons.

DENFERT version 2: extension of ab initio structural modelling of hydrated biomolecules to the case of small-angle neutron scattering data

Following the introduction of the program DENFERT [Koutsioubas & Pérez (2013). J. Appl. Cryst. 46, 1884–1888], which takes into account the hydration layer around solvated biological molecules during ab initio restorations of lowresolution molecular envelopes from small-angle X-ray scattering data, the present work introduces the second version of the program, which provides the ability to treat neutron scattering data sets. By considering a fully interconnected and hydrated model during the entire minimization process, it has been possible to simplify the user input and reach more objective shape reconstructions. Additionally, a new method is implemented for the subtraction of the contribution of internal inhomogeneities of biomolecules to the measured scattering. Validation of the overall approach is performed by successfully recovering the shape of various protein molecules from experimental neutron and X-ray solution scattering data.

Characterization of iron–organic matter nano-aggregate networks through a combination of SAXS/SANS and XAS analyses: impact on As binding

Nanoparticles play an important role in controlling the mobility of pollutants such as arsenic (As) in the environment. In natural waters, aggregates of nanoparticles can be constituted of organic matter (OM) associated with iron (Fe). However, little is known about their network structure, especially the role of each component in the resulting aggregate morphology. This network structure can be of major importance for the metal and metalloid sorption processes. We synthesized an aggregate model of nanoparticles by varying the Fe/organic carbon (OC) ratio (R). By coupling small-angle neutron and X-ray scattering (SANS, SAXS), dynamic light scattering (DLS), transmission electron microscopy (TEM) and X-ray absorption spectroscopy (XAS), we revealed the fractal organization of Fe (i.e. primary beads forming a nanoparticle called an intermediate aggregate and then forming a secondary aggregate of nanoparticles). As the aggregate size increases with R, the As adsorption rate increases at a constant As/Fe ratio. Two hypotheses were considered: with increasing R, i) the repulsion interactions between the nanoparticles increase, inducing a structure opening, and ii) the Fe part size increases more strongly and is more ramified than the OM part, leading to a decrease of the coating by OM. Both hypotheses involve an increase in the number of available As binding sites. This study offers new perspectives on the impact of the network structure of heterogeneous nano-aggregates on their sorption capacity and could explain some metal/metalloid sorption variations observed in natural samples with variations in Fe/OC ratios.

Considerations about chopper configuration at a time-of-flight SANS instrument at a spallation source

Abstract In any neutron scattering experiment the measurement of the position of the scattered neutrons and their respective velocities is necessary. In order to do so, a position sensitive detector as well as a way to determine the velocities is needed. Measuring the velocities can either be done by using only a single wavelength and therefore velocity or by creating pulses, where the start and end time of each pulse is known and registering the time of arrival at the detector, which is the case we want to consider here. This pulse shaping process in neutron scattering instruments is usually done by using a configuration of several choppers. This set of choppers is then used to define both the beginning and the end of the pulse. Additionally there is of course also a selection in phase space determining the final resolution that can be achieved by the instrument. Taking into account the special requirements of a specific instrument, here a small-angle neutron scattering instrument, creates an additional set of restrictions that have to be taken into account. In this manuscript a chopper configuration for two possible settings, namely a maximum flux and a high-resolution mode will be presented.