Early stages of phase selection in MOF formation observed in molecular Monte Carlo simulations

Metal-organic frameworks (MOF) comprising metal nodes bridged by organic linkers show great promise because of their guest-specific gas sorption, separation, drug-delivery, and catalytic properties. The selection of metal node, organic linker, and synthesis conditions in principle offers engineered control over both structure and function. For MOFs to realise their potential and to become more than just promising materials, a degree of predictability in the synthesis and a better understanding of the self-assembly or initial growth processes is of paramount importance. Using cobalt succinate, a MOF that exhibits a variety of phases depending on synthesis temperature and ligand to metal ratio, as proof of concept, we present a molecular Monte Carlo approach that allows us to simulate the early stage of MOF assembly. We introduce a new Contact Cluster Monte Carlo (CCMC) algorithm which uses a system of overlapping "virtual sites" to represent the coordination environment of the cobalt and both metal-metal and metal-ligand associations. Our simulations capture the experimentally observed synthesis phase distinction in cobalt succinate at 348 K. To the best of our knowledge this is the first case in which the formation of different MOF phases as a function of composition is captured by unbiased molecular simulations. The CCMC algorithm is equally applicable to any system in which short-range attractive interactions are a dominant feature, including hydrogen-bonding networks, metal-ligand coordination networks, or the assembly of particles with "sticky" patches, such as colloidal systems or the formation of protein complexes.</p

Heavy Meson Production in NN Collisions with Polarized Beam and Target -- A new facility for COSY

The study of near--threshold meson production in pp and pd collisions involving polarized beams and polarized targets offers the rare opportunity to gain insight into short--range features of the nucleon--nucleon interaction. The Cooler Synchrotron COSY at FZ--J\"ulich is a unique environment to perform such studies. Measurements of polarization observables require a cylindrically symmetrical detector, capable to measure the momenta and the directions of outgoing charged hadrons. The wide energy range of COSY leads to momenta of outgoing protons to be detected in a single meson production reaction between 300 and 2500 MeV/c. Scattering angles of protons to be covered extend to about $45^{\circ}$ in the laboratory system. An azimuthal angular coverage of the device around 98% seems technically achievable. The required magnetic spectrometer could consist of a superconducting toroid, providing fields around 3 T.Comment: 6 pages, 1 figure, submitted to Czechoslovak Journal of Physic

Triphasic nature of polymers of intrinsic microporosity (PIM-1 and PIM-PY) induces storage and catalysis effects in hydrogen and oxygen reactivity at electrode surfaces

Hydrogen oxidation and oxygen reduction are two crucial energy conversion reactions, which are shown to be both strongly affected by the presence of intrinsically microporous polymer coatings on electrodes. Polymers of intrinsic microporosity (PIMs) are known to possess extremely high internal surface area and ability to bind gases under dry conditions. It is shown here that both, hydrogen‐ and oxygen gas binding into PIMs, also occurs under wet or “triphasic” conditions in aqueous electrolyte environments (when immersed in 0.01 M phosphate buffer at pH 7). For two known PIM materials (PIM‐1 and PIM‐PY), nanoparticles are formed by an anti‐solvent precipitation protocol and then cast as a film onto platinum or glassy carbon electrodes. Voltammetry experiments reveal evidence for hydrogen and oxygen binding. Both, PIM‐1 and PIM‐PY, locally store hydrogen or oxygen gas at the electrode surface and thereby significantly affect electrocatalytic reactivity. The onset of oxygen reduction on glassy carbon is shifted by 0.15 V in the positive direction

The barrel DIRC of PANDA

Cooled antiproton beams of unprecedented intensities in the momentum range of 1.5-15 GeV/c will be used for the PANDA experiment at FAIR to perform high precision experiments in the charmed quark sector. The PANDA detector will investigate antiproton annihilations with beams in the momentum range of 1.5 GeV/c to 15 GeV/c on a fixed target. An almost 4π acceptance double spectrometer is divided in a forward spectrometer and a target spectrometer. The charged particle identification in the latter is performed by ring imaging Cherenkov counters employing the DIRC principle

The barrel DIRC of PANDA

Cooled antiproton beams of unprecedented intensities in the momentum range of 1.5-15 GeV/c will be used for the PANDA experiment at FAIR to perform high precision experiments in the charmed quark sector. The PANDA detector will investigate antiproton annihilations with beams in the momentum range of 1.5 GeV/c to 15 GeV/c on a fixed target. An almost 4π acceptance double spectrometer is divided in a forward spectrometer and a target spectrometer. The charged particle identification in the latter is performed by ring imaging Cherenkov counters employing the DIRC principle

The barrel DIRC of PANDA

Cooled antiproton beams of unprecedented intensities in the momentum range of 1.5-15 GeV/c will be used for the PANDA experiment at FAIR to perform high precision experiments in the charmed quark sector. The PANDA detector will investigate antiproton annihilations with beams in the momentum range of 1.5 GeV/c to 15 GeV/c on a fixed target. An almost 4π acceptance double spectrometer is divided in a forward spectrometer and a target spectrometer. The charged particle identification in the latter is performed by ring imaging Cherenkov counters employing the DIRC principle

Status of the PANDA barrel DIRC

The PANDA experiment at the future Facility for Antiproton and Ion Research in Europe GmbH (FAIR) at GSI, Darmstadt will study fundamental questions of hadron physics and QCD using high-intensity cooled antiproton beams with momenta between 1.5 and 15 GeV/c. Hadronic PID in the barrel region of the PANDA detector will be provided by a DIRC (Detection of Internally Reflected Cherenkov light) counter. The design is based on the successful BABAR DIRC with several key improvements, such as fast photon timing and a compact imaging region. Detailed Monte Carlo simulation studies were performed for DIRC designs based on narrow bars or wide plates with a variety of focusing solutions. The performance of each design was characterized in terms of photon yield and single photon Cherenkov angle resolution and a maximum likelihood approach was used to determine the π/K separation. Selected design options were implemented in prototypes and tested with hadronic particle beams at GSI and CERN. This article describes the status of the design and R&#38;D for the PANDA Barrel DIRC detector, with a focus on the performance of different DIRC designs in simulation and particle beams

Beam-Induced Nuclear Depolarisation in a Gaseous Polarised Hydrogen Target

Spin-polarised atomic hydrogen is used as a gaseous polarised proton target in high energy and nuclear physics experiments operating with internal beams in storage rings. When such beams are intense and bunched, this type of target can be depolarised by a resonant interaction with the transient magnetic field generated by the beam bunches. This effect has been studied with the HERA positron beam in the HERMES experiment at DESY. Resonances have been observed and a simple analytic model has been used to explain their shape and position. Operating conditions for the experiment have been found where there is no significant target depolarisation due to this effect.Comment: REVTEX, 6 pages, 5 figure

Transverse-target-spin asymmetry in exclusive ω\omega-meson electroproduction

Hard exclusive electroproduction of $\omega$ mesons is studied with the HERMES spectrometer at the DESY laboratory by scattering 27.6 GeV positron and electron beams off a transversely polarized hydrogen target. The amplitudes of five azimuthal modulations of the single-spin asymmetry of the cross section with respect to the transverse proton polarization are measured. They are determined in the entire kinematic region as well as for two bins in photon virtuality and momentum transfer to the nucleon. Also, a separation of asymmetry amplitudes into longitudinal and transverse components is done. These results are compared to a phenomenological model that includes the pion pole contribution. Within this model, the data favor a positive $\pi\omega$ transition form factor.Comment: DESY Report 15-14

Measurement of the Neutron Spin Structure Function g1ng_1^n with a Polarized ^3He Target

Results are reported from the HERMES experiment at HERA on a measurement of the neutron spin structure function $g_1^n(x,Q^2)$ in deep inelastic scattering using 27.5 GeV longitudinally polarized positrons incident on a polarized $^3$He internal gas target. The data cover the kinematic range $0.023<x<0.6$ and $1 (GeV/c)^2 < Q^2 <15 (GeV/c)^2$. The integral $\int_{0.023}^{0.6} g_1^n(x) dx$ evaluated at a fixed $Q^2$ of $2.5 (GeV/c)^2$ is $-0.034\pm 0.013(stat.)\pm 0.005(syst.)$. Assuming Regge behavior at low $x$, the first moment $\Gamma_1^n=\int_0^1 g_1^n(x) dx$ is $-0.037\pm 0.013(stat.)\pm 0.005(syst.)\pm 0.006(extrapol.)$.Comment: 4 pages TEX, text available at http://www.krl.caltech.edu/preprints/OAP.htm