Predicting the solvation of organic compounds in aqueous environments: from alkanes and alcohols to pharmaceuticals

The development of accurate models to predict the solvation, solubility, and partitioning of nonpolar and amphiphilic compounds in aqueous environments remains an important challenge. We develop state-of-the-art group-interaction models that deliver an accurate description of the thermodynamic properties of alkanes and alcohols in aqueous solution. The group-contribution formulation of the statistical associating fluid theory based on potentials with a variable Mie form (SAFT-γ Mie) is shown to provide accurate predictions of the phase equilibria, including liquid–liquid equilibria, solubility, free energies of solvation, and other infinite-dilution properties. The transferability of the model is further exemplified with predictions of octanol–water partitioning and solubility for a range of organic and pharmaceutically relevant compounds. Our SAFT-γ Mie platform is reliable for the prediction of challenging properties such as mutual solubilities of water and organic compounds which can span over 10 orders of magnitude, while remaining generic in its applicability to a wide range of compounds and thermodynamic conditions. Our work sheds light on contradictory findings related to alkane–water solubility data and the suitability of models that do not account explicitly for polarity

Performance of the Gas Gain Monitoring system of the CMS RPC muon detector and effective working point fine tuning

The Gas Gain Monitoring (GGM) system of the Resistive Plate Chamber (RPC) muon detector in the Compact Muon Solenoid (CMS) experiment provides fast and accurate determination of the stability in the working point conditions due to gas mixture changes in the closed loop recirculation system. In 2011 the GGM began to operate using a feedback algorithm to control the applied voltage, in order to keep the GGM response insensitive to environmental temperature and atmospheric pressure variations. Recent results are presented on the feedback method used and on alternative algorithms

Quenching of parapara-H2_2 with an ultra-cold anti-hydrogen atom Hˉ1s\bar{H}_{1s}

In this work we report the results concerning calculations for quantum-mechanical rotational transitions in molecular hydrogen, H$_2$, induced by an ultra-cold ground state anti-hydrogen atom $\bar{H}_{1s}$. The calculations are accomplished using a non-reactive close-coupling quantum-mechanical approach. The H$_2$ molecule is treated as a rigid rotor. The total elastic scattering cross section $\sigma_{el}(\epsilon)$ at energy $\epsilon$, state-resolved rotational transition cross sections $\sigma_{jj'}(\epsilon)$ between states $j$ and $j'$ and corresponding thermal rate coefficients $k_{jj'}(T)$ are computed in the temperature range 0.004 K $\lesssim T \lesssim$ 4 K. Satisfactory agreement with other calculations (variational) has been obtained for $\sigma_{el}(\epsilon)$.Comment: 24 pages, 3 tables, 8 figure

The Upgrade of the CMS RPC System during the First LHC Long Shutdown

The CMS muon system includes in both the barrel and endcap region Resistive Plate Chambers (RPC). They mainly serve as trigger detectors and also improve the reconstruction of muon parameters. Over the years, the instantaneous luminosity of the Large Hadron Collider gradually increases. During the LHC Phase 1 (~first 10 years of operation) an ultimate luminosity is expected above its design value of 10^34/cm^2/s at 14 TeV. To prepare the machine and also the experiments for this, two long shutdown periods are scheduled for 2013-2014 and 2018-2019. The CMS Collaboration is planning several detector upgrades during these long shutdowns. In particular, the muon detection system should be able to maintain a low-pT threshold for an efficient Level-1 Muon Trigger at high particle rates. One of the measures to ensure this, is to extend the present RPC system with the addition of a 4th layer in both endcap regions. During the first long shutdown, these two new stations will be equipped in the region |eta|<1.6 with 144 High Pressure Laminate (HPL) double-gap RPCs operating in avalanche mode, with a similar design as the existing CMS endcap chambers. Here, we present the upgrade plans for the CMS RPC system for the fist long shutdown, including trigger simulation studies for the extended system, and details on the new HPL production, the chamber assembly and the quality control procedures.Comment: 9 pages, 6 figures, presented by M.Tytgat at the XI workshop on Resistive Plate Chambers and Related Detectors (RPC2012), INFN - Laboratori Nazionali di Frascati, February 5-10, 201

The intellectual information system for management of geological and technical arrangements during oil field exploitation

The intellectual information system for management of geological and technical arrangements during oil fields exploitation is developed. Service-oriented architecture of its software is a distinctive feature of the system. The results of the cluster analysis of real field data received by means of this system are shown

Formation of the ηc\eta_c in Two-Photon Collisions at LEP

The two-photon width $\Gamma_{\gamma\gamma}$ of the $\eta_c$ meson has been measured with the L3 detector at LEP. The $\eta_c$ is studied in the decay modes $\pi^+\pi^-\pi^+\pi^-$, $\pi^+\pi^-$K$^+$K$^-$, K$_s^0$K$^\pm\pi^\mp$, K$^+$K$^-\pi^{0}$, $\pi^+\pi^-\eta$, $\pi^+\pi^-\eta'$, and $\rho^+\rho^-$ using an integrated luminosity of 140 pb$^{-1}$ at $\sqrt{s} \simeq 91$ GeV and of 52 pb$^{-1}$ at $\sqrt{s} \simeq 183$ GeV. The result is $\Gamma_{\gamma\gamma}(\eta_c) = 6.9 \pm 1.7 (stat.) \pm 0.8 (sys.) \pm 2.0$(BR) keV. The $Q^2$ dependence of the $\eta_c$ cross section is studied for $Q^2 < 9$ GeV$^{2}$. It is found to be better described by a Vector Meson Dominance model form factor with a J-pole than with a $\rho$-pole. In addition, a signal of $29 \pm 11$ events is observed at the $\chi_c0$ mass. Upper limits for the two-photon widths of the $\chi_c0$, $\chi_c2$, and $\eta_c'$ are also given

Search for Scalar Leptons in e+e- collisions at \sqrt{s}=189 GeV

We report the result of a search for scalar leptons in e+e- collisions at 189 GeV centre-of-mass energy at LEP. No evidence for such particles is found in a data sample of 176 pb^{-1}. Improved upper limits are set on the production cross sections for these new particles. New exclusion contours in the parameter space of the Minimal Supersymmetric Standard Model are derived, as well as new lower limits on the masses of these supersymmetric particles. Under the assumptions of common gaugino and scalar masses at the GUT scale, we set an absolute lower limit on the mass of the lightest scalar electron of 65.5 Ge

Study of Z Boson Pair Production in e+e- Collisions at LEP at \sqrt{s}=189 GeV

The pair production of Z bosons is studied using the data collected by the L3 detector at LEP in 1998 in e+e- collisions at a centre-of-mass energy of 189 GeV. All the visible final states are considered and the cross section of this process is measured to be 0.74 +0.15 -0.14 (stat.) +/- 0.04 (syst.) pb. Final states containing b quarks are enhanced by a dedicated selection and their production cross section is found to be 0.18 +0.09 -0.07 (stat.) +/- 0.02 (syst.) pb. Both results are in agreement with the Standard Model predictions. Limits on anomalous couplings between neutral gauge bosons are derived from these measurements

Search for Low Scale Gravity Effects in e+e- Collisions at LEP

Recent theories propose that quantum gravity effects may be observable at LEP energies via gravitons that couple to Standard Model particles and propagate into extra spatial dimensions. The associated production of a graviton and a photon is searched for as well as the effects of virtual graviton exchange in the processes: e+e- -> gamma gamma, ZZ, WW, mu mu, tau tau, qq and ee No evidence for this new interaction is found in the data sample collected by the L3 detector at LEP at centre-of-mass energies up to 183 GeV. Limits close to 1 TeV on the scale of this new scenario of quantum gravity are set

Direct Observation of Longitudinally Polarised W Bosons

The three different helicity states of W bosons, produced in the reaction e+e- -> W+W- -> l nu q q~ are studied using leptonic and hadronic W decays at sqrt{s}=183GeV and 189GeV. The W polarisation is also measured as a function of the scattering angle between the W- and the direction of the e- beam. The analysis demonstrates that W bosons are produced with all three helicities, the longitudinal and the two transverse states. Combining the results from the two center-of-mass energies and with leptonic and hadronic W decays, the fraction of longitudinally polarised W bosons is measured to be 0.261 +/- 0.051(stat.) +/- 0.016(syst.) in agreement with the expectation from the Standard Model