Comparative molecular field analysis and comparative molecular similarity indices analysis of hydroxyethylamine derivatives as selective human BACE-1 inhibitor

Three-dimensional quantitative structure–activity relationship (3D-QSAR) models were developed based on comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), on a series of 43 hydroxyethylamine derivatives, acting as potent inhibitors of β-site amyloid precursor protein (APP) cleavage enzyme (BACE-1). The crystal structure of the BACE-1 enzyme (PDB ID: 2HM1) with one of the most active compound 28 was available, and we assumed it to be the bioactive conformation of the studied series, for 3D-QSAR analysis. Statistically significant 3D-QSAR model was established on a training set of 34 compounds, which were validated by a test set of 9 compounds. For the best CoMFA model, the statistics are, r ² =  0.998, r²_cv = 0.810{r^{2}_{\rm cv} = 0.810} , n =  34 for the training set and r²_pred = 0.934{r^{2}_{\rm pred} = 0.934} , n = 9 for the test set. For the best CoMSIA model (combined steric, electrostatic, hydrophobic, and hydrogen bond donor fields), the statistics are r ² =  0.978, r²_cv = 0.754{r^{2}_{\rm cv} = 0.754} , n =  34 for the training set and r²_pred = 0.750{r^{2}_{\rm pred} = 0.750} , n =  9 for the test set. The resulting contour maps, produced by the best CoMFA and CoMSIA models, were used to identify the structural features relevant to the biological activity in this series of analogs. The data generated from the present study will further help to design novel, potent, and selective BACE-1 inhibitors.     

Parity-violating neutron spin rotation in hydrogen and deuterium

We calculate the (parity-violating) spin-rotation angle of a polarized neutron beam through hydrogen and deuterium targets, using pionless effective field theory up to next-to-leading order. Our result is part of a program to obtain the five leading independent low-energy parameters that characterize hadronic parity violation from few-body observables in one systematic and consistent framework. The two spin-rotation angles provide independent constraints on these parameters. Our result for np spin rotation is $\frac{1} {\rho }\frac{{d\varphi _{PV}^{np} }} {{dl}} = \left[ {4.5 \pm 0.5} \right] rad MeV^{ - \frac{1} {2}} \left( {2g^{\left( {^3 S_1 - ^3 P_1 } \right)} + g^{\left( {^3 S_1 - ^3 P_1 } \right)} } \right) - \left[ {18.5 \pm 1.9} \right] rad MeV^{ - \frac{1} {2}} \left( {g_{\left( {\Delta {\rm I} = 0} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} - 2g_{\left( {\Delta {\rm I} = 2} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} } \right)$\frac{1} {\rho }\frac{{d\varphi _{PV}^{np} }} {{dl}} = \left[ {4.5 \pm 0.5} \right] rad MeV^{ - \frac{1} {2}} \left( {2g^{\left( {^3 S_1 - ^3 P_1 } \right)} + g^{\left( {^3 S_1 - ^3 P_1 } \right)} } \right) - \left[ {18.5 \pm 1.9} \right] rad MeV^{ - \frac{1} {2}} \left( {g_{\left( {\Delta {\rm I} = 0} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} - 2g_{\left( {\Delta {\rm I} = 2} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} } \right), while for nd spin rotation we obtain $\frac{1} {\rho }\frac{{d\varphi _{PV}^{nd} }} {{dl}} = \left[ {8.0 \pm 0.8} \right] rad MeV^{ - \frac{1} {2}} g^{\left( {^3 S_1 - ^1 P_1 } \right)} + \left[ {17.0 \pm 1.7} \right] rad MeV^{ - \frac{1} {2}} g^{\left( {^3 S_1 - ^3 P_1 } \right)} + \left[ {2.3 \pm 0.5} \right] rad MeV^{ - \frac{1} {2}} \left( {3g_{\left( {\Delta {\rm I} = 0} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} - 2g_{\left( {\Delta {\rm I} = 1} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} } \right)$\frac{1} {\rho }\frac{{d\varphi _{PV}^{nd} }} {{dl}} = \left[ {8.0 \pm 0.8} \right] rad MeV^{ - \frac{1} {2}} g^{\left( {^3 S_1 - ^1 P_1 } \right)} + \left[ {17.0 \pm 1.7} \right] rad MeV^{ - \frac{1} {2}} g^{\left( {^3 S_1 - ^3 P_1 } \right)} + \left[ {2.3 \pm 0.5} \right] rad MeV^{ - \frac{1} {2}} \left( {3g_{\left( {\Delta {\rm I} = 0} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} - 2g_{\left( {\Delta {\rm I} = 1} \right)}^{\left( {^1 S_0 - ^3 P_0 } \right)} } \right), where the g ^(X-Y), in units of $MeV^{ - \frac{3} {2}}$MeV^{ - \frac{3} {2}}, are the presently unknown parameters in the leading-order parity-violating Lagrangian. Using naıve dimensional analysis to estimate the typical size of the couplings, we expect the signal for standard target densities to be $\left| {\frac{{d\varphi _{PV} }} {{dl}}} \right| \approx \left[ {10^{ - 7} \ldots 10^{ - 6} } \right]\frac{{rad}} {m}$\left| {\frac{{d\varphi _{PV} }} {{dl}}} \right| \approx \left[ {10^{ - 7} \ldots 10^{ - 6} } \right]\frac{{rad}} {m} for both hydrogen and deuterium targets. We find no indication that the nd observable is enhanced compared to the np one. All results are properly renormalized. An estimate of the numerical and systematic uncertainties of our calculations indicates excellent convergence. An appendix contains the relevant partial-wave projectors of the three-nucleon system.     

Determination of heavy quark non-perturbative parametersfrom spectral moments in semileptonic B decays

Moments of the hadronic invariant mass and of the lepton energy spectra in semileptonic B decays have been determined with the data recorded by the DELPHI detector at LEP. From measurements of the inclusive b-hadron semileptonic decays, and imposing constraints from other measurements on b- and c-quark masses, the first three moments of the lepton energy distribution and of the hadronic mass distribution, have been used to determine parameters which enter into the extraction of |V_cb| from the measurement of the inclusive b-hadron semileptonic decay width. The values obtained in the kinetic scheme are: and include corrections at order 1/m_b³. Using these results, and present measurements of the inclusive semileptonic decay partial width of b-hadrons at LEP, an accurate determination of |V_cb| is obtained: Received: 26 April 2005, Revised: 16 September 2005, Published online: 16 November 2005     

Spin waves in paramagnetic Boltzmann gases

As the temperature is lowered we get an interesting temperature region? _d?T?? ²/mr ₀ ² (where? _d is the quantum degeneracy temperature,m the mass of a gas molecule,r ₀ the radius of interparticle interaction) in which the thermal de Broglie wavelength Λ of a particle is considerably greater than its sizer ₀ though Λ turns out to be less than the mean interparticle distanceN ^?1/3?Λ?r ₀. Although the gas molecules obey the classical Boltzmann-Maxwell statistics the system as a whole begins to exhibit a larger number of essentially quantum macroscopic collective features. One of the most interesting and dramatic features is the possibility of propagation of weakly damped spin oscillations in spin-polarized gases (external magnetic field, optical pumping). Such oscillations can propagate both in the low-frequencyθτ?1 regime and the high frequencyθτ?1. The last case is highly non-trivial for a Boltzmann gas with a short range interaction between particles. The weakness of relaxation damping of spin modes implies that the degree of polarization is high enough 1>/|α|?|a|/Λ, whereα=(N ₊?N _?)N,a is the two-particles-wave scattering length. Under these conditions the spectrum of magnons has the form (Bashkin 1981, 1984; Lhuillier and Laloe 1982) 1 $$\omega = \Omega _H + \left( {{{K^2 \nu _{\rm T}^2 } \mathord{\left/ {\vphantom {{K^2 \nu _{\rm T}^2 } {\Omega _{int} }}} \right. \kern-\nulldelimiterspace} {\Omega _{int} }}} \right)\left( {{{1 - i} \mathord{\left/ {\vphantom {{1 - i} {\Omega _{int} }}} \right. \kern-\nulldelimiterspace} {\Omega _{int} }}\tau } \right), \Omega _{int} = {{ - 4\pi ahN\alpha } \mathord{\left/ {\vphantom {{ - 4\pi ahN\alpha } m}} \right. \kern-\nulldelimiterspace} m}, \nu _{\rm T}^2 = {T \mathord{\left/ {\vphantom {T m}} \right. \kern-\nulldelimiterspace} m}$$ where Ω _H is the Larmor precession frequency for spins in the magnetic fieldH. Collisionless Landau damping restricts the region of applicability of (1) with not too large wave vectorsKv _T?|Ω_int|. The existence of collective spin waves has been experimentally confirmed in NMR-experiments with gaseous atomic hydrogen H↑ (Johnsonet al 1984). The presence of undamped spin oscillations means automatically the existence of long range correlations for transverse magnetization. Such correlations decrease with the distance according to the power law 2 $$\delta _{ik} \left( r \right) = 2\left| a \right|\frac{{\left( {\beta N\alpha } \right)^2 }}{\gamma }\delta _{ik} $$ . Hereβ is the molecule magnetic moment. Spin waves being even damped can nevertheless reveal themselves atT?? ²/mr ₀ ² or when |α|?r ₀/Λ. The first experimental discovery or damped spin waves in gaseous³He↑ has been done in Nacheret al 1984. Oscillations of magnetization can also propagate in some condensed media such as liquid³He-⁴He solutions, semimagnetic semiconductors etc.     

Multireference calculation of lifetime of A~2Π_u state in nitrogen-molecule cation

This paper utilizes multireference configuration interaction theory to calculate the lifetime of A2Πu state for nitrogen molecular ion N+2.It obtains the transition moment function for A2Πu→X2Σ+ g,Franck-Condon factors between vibrational levels of the two states.The calculated lifetimes are 16.81,14.62,13.10,12.18,11.40,and 11.64 μs forv'= 0,1,2,3,4,5 vibrational levels of A2Πu state,respectively,which are in excellent agreement with available experimental values.     

Lowest- Q2 measurement of the γp → Δ reaction: Probing the pionic contribution

To determine nonspherical angular-momentum amplitudes in hadrons at long ranges (low Q²), data were taken for the p(ˉe, e'p)π⁰ reaction in the Δ region at Q ² = 0.060 (GeV/c)² utilizing the magnetic spectrometers of the A1 Collaboration at MAMI. The results for the dominant transition magnetic dipole amplitude and the quadrupole to dipole ratios at W = 1232 MeV are , Re( )%, and Re( )%. These disagree with predictions of constituent quark models but are in reasonable agreement with lattice calculations with nonlinear (chiral) pion mass extrapolations, with chiral effective field theory, and with dynamical models with pion cloud effects. These results confirm the dominance, and general Q² variation, of the pionic contribution at large distances.     

On the elliptic flow for nearly symmetric collisions and nuclear equation of state

We present the results of elliptic flow for the collision of nearly symmetric nuclei (₁₀Ne²⁰+ ₁₃Al²⁷_{10}{\rm Ne}^{20}+\,_{13}{\rm Al}^{27}, ₁₈Ar⁴⁰+ ₂₁Sc⁴⁵_{18}{\rm Ar}^{40}+\,_{21}{\rm Sc}^{45}, ₃₀Zn⁶⁴+ ₂₈Ni⁵⁸_{30}{\rm Zn}^{64}+\,_{28}{\rm Ni}^{58}, ₃₆Kr⁸⁶+ ₄₁Nb⁹³_{36}{\rm Kr}^{86}+\,_{41}{\rm Nb}^{93}) using the quantum molecular dynamics (QMD) model. General features of elliptic flow are investigated with the help of theoretical simulations. The simulations are performed at beam energies between 45 and 105 MeV /nucleon. A significant change can be seen from in-plane to out-of-plane elliptic flow of different fragments with incident energy. A comparison with experimental data is also made. Further, we show that elliptic flow for different fragments follows power-law dependence as given by the function C(A_tot)^tC{(A_{\rm tot})^\tau}.     

Universal estimate of the gap for the Kac operator in the convex case

The aim of this paper is to prove that ifV is a strictly convex potential with quadratic behavior at ∞, then the quotient μ₂/μ₁ between the largest eigenvalue and the second eigenvalue of the Kac operator defined on L²(? ^m ) by exp ?V(x)/2 · exp Δ_x · exp ?V(x)/2 where Δ_x is the Laplacian on ? ^m satisfies the condition: $${{\mu _2 } \mathord{\left/ {\vphantom {{\mu _2 } {\mu _1 {{ \leqslant \exp - \cosh ^{ - 1} (\sigma + 1)} \mathord{\left/ {\vphantom {{ \leqslant \exp - \cosh ^{ - 1} (\sigma + 1)} {2,}}} \right. \kern-\nulldelimiterspace} {2,}}}}} \right. \kern-\nulldelimiterspace} {\mu _1 {{ \leqslant \exp - \cosh ^{ - 1} (\sigma + 1)} \mathord{\left/ {\vphantom {{ \leqslant \exp - \cosh ^{ - 1} (\sigma + 1)} {2,}}} \right. \kern-\nulldelimiterspace} {2,}}}}$$ where σ is such that HessV(x)≥σ>0.     

High energy radiation femtochemistry of water molecules: early electron-radical pairs processes

The damages triggered by ionizing radiation on chemical and biological targets depend on the survival probability of radicals produced in clusters of ionization-excitation events. In this paper, we report on femtolysis (FEMTOsecond radioLYSIS) of pure liquid water using an innovative laser produced high-energy, ultra-short electron bunches in the 2.5-15 MeV range and high energy radiation femtochemistry (HERF) measurements. The short-time monitoring of a primary reducing radical, hydrated electron e^-_aq^{-}_{aq}, has been performed in confined ionization spaces (nascent spurs). The calculated yield of hydrated electrons at early time, G(e^-_aq)_ETG({\rm e}^{-}_{aq})_{ET}, is estimated to be 6.5 ± 0.5 (number/100 eV) at t ~ 5 ps after the ultrafast energy deposition. This estimated value is high compare to (i) the available data of previous works that used scavenging techniques; (ii) the predictions of stochastic water radiolysis modelling for which the initial behaviour of hydrated electron is investigated in the framework of a classical diffusion regime of independent pairs. The HERF developments give new insights into the early ubiquitous radical escape probability in nascent aqueous spurs and emphasize the importance of short-lived solvent bridged electron-radical complexes [H₃O^+...{\rm H}_{3}{\rm O}^{+...}  e_aq^-{\rm e}_{aq}^{-} ..OH]_nH2O{\rm OH}]_{n{\rm H}_2{\rm O}} (non-independent pairs). A complete understanding of the G(e^-_aq)_ET{\rm e}^{-}_{aq})_{ET} value needs to account for quantum aspects of 1s-like trapped electron ground state and neoformed prototropic radicals that govern ultra-fast recombination processes within these non-independent pair configurations. Femtolysis data emphasize that within a time-dependent non-diffusion regime, spatio-temporal correlations between hydrated electron and nearest neighbours OH radical or hydrated proton (H₃O⁺{\rm H}_{3}{\rm O}^{+}) would assist ultrafast anisotropic 1D recombination within solvent bridged electron-radical complexes. The emerging HERF domain would provide guidance for understanding of ultrashort-lived sub-structure of tracks and stimulate future semi-quantum simulations on prethermal radical reactions.     

Temperature dependence of the quenching of N<Subscript>2</Subscript> (C <Superscript>3</Superscript>Π<Subscript>u</Subscript>) by N<Subscript>2</Subscript> (X) and O<Subscript>2</Subscript> (X)

The temperature dependences of the quenching rate constants of the states N₂ (${\rm C} \ {^{3}{ \rm \Pi }_{u}}${\rm C} \ {^{3}{ \rm \Pi }_{u}} v^′=0,1) by N₂ (X) and of the state N₂ (${\rm C} \ {^{3}{ \rm \Pi }_{u}} \ v^{\prime}=0${\rm C} \ {^{3}{ \rm \Pi }_{u}} \ v^{\prime}=0) by O₂ (X) are studied. Time-resolved light emission from the gas was analyzed in the temperature range from 300 K to 210 K keeping the gas at constant density. In case of quenching by N₂ (X), the quenching rate constant for the vibrational level v^′= 0 increases by (13 ±3)% with gas cooling whereas the quenching rate constant for v^′= 1 decreases by (5.0 ±2.5)% in this temperature range. For quenching by O₂ (X), the quenching rate constant decreases by (3 ±2)% with gas cooling. The temperature variation of the N₂ (C ³Π_u v^′=0) emission intensity for pure nitrogen and dry air are calculated using the obtained quenching rate constants and is compared with the experimental data available in the literature.     

An ab initio molecular dynamics study of ionic conductivity in hexagonal lithium lanthanum titanate oxide La0.5Li0.5TiO3

To date, the fastest lithium ion-conducting solid electrolytes known are the perovskite-type ABO₃ oxide, with A = Li, La and B = Ti, lithium lanthanum titanate (LLTO) Li_3x La_{( 2 \mathord}

Experimental test of special relativity by laser spectroscopy

The Doppler-free laser-spectroscopic frequency measurement of Doppler-shifted optical lines in forward and backward direction of a fast ion beam permits a sensitive test of the relativistic Doppler-formula and, hence, the relativistic time dilation factor . An experiment on metastable ⁷Li⁺, stored at a velocity of v = 0.064c in the Heidelberg heavy-ion storage ring TSR, has confirmed time dilation with unprecedented accuracy. Latest tests at two different ion-velocities (v = 0.03c and v = 0.064c) will enhance these measurements. An improved version of this experiment will be carried out at the experimental storage ring (ESR) at the Gesellschaft für Schwerionenforschung (GSI) in Darmstadt. The ESR permits ⁷Li⁺ to be stored at v = 0.33c which promises an improvement of the sensitivity to deviations from γ _SR by an order of magnitude. A first test at the ESR has shown the feasibility for this kind of experiment.     

Multijet production in neutral current deep inelastic scattering at HERA and determination of $\alpha_s$

Multijet production rates in neutral current deep inelastic scattering have been measured in the range of exchanged boson virtualities . The data were taken at the ep collider HERA with centre-of-mass energy using the ZEUS detector and correspond to an integrated luminosity of . Jets were identified in the Breit frame using the k_T cluster algorithm in the longitudinally invariant inclusive mode. Measurements of differential dijet and trijet cross sections are presented as functions of jet transverse energy ( ), pseudorapidity ( ) and Q² with and . Next-to-leading-order QCD calculations describe the data well. The value of the strong coupling constant , determined from the ratio of the trijet to dijet cross sections, is . Received: 1 April 2005, Revised: 28 June 2005, Published online: 30 August 2005     

Neutron scattering from equilibrium-swollen networks

Small-angle neutron scattering measurements were performed on end-linked poly (dimethylsiloxane) (PDMS) networks swollen to equilibrium with d-benzene. Comparison was made with equivalent concentration PDMS solutions. Equilibrium-swollen networks consistently displayed a linear scattering regime at low q followed by a good-solvent-like scaling regime at high q in agreement with the predictions of the Gel Tensile Blob (GTB) model. Data are fit using the unified function modified for the GTB model (3-parameter fit). Equilibrium-swollen networks display a base structural size, the gel tensile-blob size, ξ, that was found to be independent of the molecular weight between crosslinks for the series of molecular weights studied, consistent with the predictions of the model. The length of the extended tensile structure, L, can be larger than the length of the fully extended network strand. The predicted scaling relationship for L, L ∼ Q^1/2N_avg, where N_avg = (1/fN_c²+1/4N_e² , Q is the equilibrium swelling ratio, N_c is the molecular weight between crosslinks, N_e is the entanglement molecular weight and f is the crosslink functionality is in agreement with experimental results for the networks studied.     

Gleichzeitige Messung von Hyperfeinstruktur,Stark-Effekt und Zeeman-Effekt des39K19F mit einer Molekülstrahlresonanzapparatur

An electric Molecular-Beam-Resonance-Spectrometer has been used to measure simultanously the Zeeman- and Stark-effect splitting of the hyperfine structure of³⁹K¹⁹ F. Electric four pole lenses served as focusing and refocusing fields of the spectrometer. A homogenous magnetic field (Zeeman field) was superimposed to the electric field (Stark field) in the transition region of the apparatus. The observed (Δm _J =±1)-transitions were induced electrically. Completely resolved spectra of KF in theJ=1 rotational state have been measured. The obtained quantities are: The electric dipolmomentμ _e l of the molecul forv=0,1 and 2; the rotational magnetic dipolmomentμ _J forv=0,1; the difference of the magnetic shielding (σ_⊥ ? σ_∥) by the electrons of both nuclei as well as the difference of the molecular susceptibility (ξ_⊥ ? ξ_∥). The numerical values are

$$\begin{array}{*{20}c} {\mu _{e1} = 8,585(4)deb,} \\ {\frac{{(\mu _{e1} )_{\upsilon = 1} }}{{(\mu _{e1} )_{\upsilon = 0} }} = 1,0080,} \\ {{{\mu _J } \mathord{\left/ {\vphantom {{\mu _J } J}} \right. \kern-\nulldelimiterspace} J} = ( - )2352(10) \cdot 10^{ - 6} \mu _B ,} \\ {(\sigma _ \bot - \sigma _\parallel )F = ( - )2,19(9) \cdot 10^{ - 4} ,} \\ {(\sigma _ \bot - \sigma _\parallel )K = ( - )12(9) \cdot 10^{ - 4} ,} \\ {(\xi _ \bot - \xi _\parallel ) = 3 (1) \cdot 10^{ - 30} {{erg} \mathord{\left/ {\vphantom {{erg} {Gau\beta ^2 }}} \right. \kern-\nulldelimiterspace} {Gau\beta ^2 }}} \\ \end{array} $$     

Parallel synthesis of novel antitumor agents: 1,2,3-triazoles bearing biologically active sulfonamide moiety and their 3D-QSAR

A 60-member 1,2,3-triazoles bearing biologically active sulfonamide moiety library was synthesized via azide–alkyne cycloaddition and examined for cytotoxic activity against human leukemia cell line HL-60. 25 of them were evaluated further in four additional cancer cell lines (HepG2, A549, PC3, SGC7901). Most of the 25 compounds showed moderate cytotoxic activities against the tested cell lines. Furthermore, the structure–activity relationships were discussed and a reliable 3D-QSAR model with good prediction (r_cv² = 0.64, r² = 0.958){\left(r_{\rm cv}^{2 } = 0.64, r^{2} = 0.958\right)} was generated on the basis of our synthesized 1,2,3-triazoles for their cytotoxic activities against the HL-60 cell line. The contour map of the CoMFA should aid in the design of new antitumor agents.     

Neutrino production of dimuons

Neutrino interactions with two muons in the final state have been studied using the Fermilab narrow band beam. A sample of 18v _μ like sign dimuon events withP _μ>9 GeV/c yields 6.6±4.8 events after backgroud subtraction and a prompt rate of (1.0±0.7)×10^?4 per single muon event. The kinematics of these events are compared with those of the non-prompt sources. A total of 437v _μ and 31 \(\bar v_\mu \) opposite sign dimuon events withP _μ>4.3 GeV/c are used to measure the strange quark content of the nucleon: \(\kappa = {{2s} \mathord{\left/ {\vphantom {{2s} {\left( {\bar u + \bar d} \right) = 0.52_{ - 0.15}^{ + 0.17} \left( {or\eta _s \frac{{2s}}{{u + d}} = 0.075 \pm 0.019} \right) for 100< E_v< 230 GeV\left( {\left\langle {Q^2 } \right\rangle = {{23 GeV^2 } \mathord{\left/ {\vphantom {{23 GeV^2 } {c^2 }}} \right. \kern-0em} {c^2 }}} \right)}}} \right. \kern-0em} {\left( {\bar u + \bar d} \right) = 0.52_{ - 0.15}^{ + 0.17} \left( {or\eta _s \frac{{2s}}{{u + d}} = 0.075 \pm 0.019} \right) for 100< E_v< 230 GeV\left( {\left\langle {Q^2 } \right\rangle = {{23 GeV^2 } \mathord{\left/ {\vphantom {{23 GeV^2 } {c^2 }}} \right. \kern-0em} {c^2 }}} \right)}}\) using a charm semileptonic branching ratio of (10.9±1.4)% extracted from measurements ine ⁺ e ^? collisions and neutrino emulsion data.     

Fougerite FeII − III oxyhydroxycarbonate in environmental chemistry and nitrate reduction

The identification of the fougerite mineral responsible for the bluish-green shade of gleysols in aquifers as being the Fe^II???III oxyhydroxycarbonate $\text{GR}(\text{CO}_{3}^{2-})^*$ of formula, $[\text{Fe}^{\rm II}_{6x}\text{Fe}^{\rm III}_{6(1 - x)}\text{O}_{12}\text{H}_{2(7-3x)}]^{2+}\bullet[\text{CO}_{3}^{2-}\bullet3\text{H}_{2}\text{O}]^{2-}$ where the ferric molar ratio x = [Fe^III/Fe_total] is restricted to the domain [1/3–2/3] induces to study the reactivity of the synthetic green rust for reducing some major pollutants. The oxidation within the solid compound $\text{GR}(\text{CO}_{3}^{2-})^*$ in the presence of nitrates is followed by miniaturized Mössbauer spectrometer (MIMOS). Ratio x = [Fe^III/Fe_total] increases up to 0.67 where $\text{GR}(\text{CO}_{3}^{2-})^*$ transforms gradually into magnetite. This could well explain the composition variability of fougerite occurrences.     

Neutral meson oscillations and equivalence principle for particles and antiparticles

Oscillations of neutral meson (K ⁰-$ \overline {K^0 } $ \overline {K^0 } , D ⁰-$ \overline {D^0 } $ \overline {D^0 } , and B ⁰-$ \overline {B^0 } $ \overline {B^0 } are extremely sensitive to the meson and antimeson energies at rest. This energy is determined as mc ²—with the corresponding inertial mass—and as the energy of gravitational interaction. Assuming that the CPT theorem is correct for inertial masses and estimating the gravitational potential for which the largest contribution originates from the field of the galaxy center, we obtain the estimate from experimental data on K ⁰-$ \overline {K^0 } $ \overline {K^0 } oscillations: