Local mode and normal mode interpretations of the CH and CD stretching vibrational manifolds of 1,1-dideuteroethene

The =CH2 AND =CD2 stretching vibrational overtones of H2C=CD2 have been studied up to V= 6 and V= 3, respectively. We report their interpretation in terms of a transition from normal to local modes, involving Fermi resonance with the C=C stretching and CH2 scissoring vibrations. We discuss the alternative representation of the vibrational Hamiltonian matrix in local mode and normal mode basis functions, and conclude that the normal mode basis offers greater flexibility in representing small anharmonic couplings with other modes.

Synthesis and evaluation of a solid supported molecular tweezer type receptor for cholesterol

A new macroporous stationary phase bearing 'tweezer' receptors that exhibit specificity for cholesterol has been constructed from rigid multifunctional vinylic monomers derived from 3,5-dibromobenzoic acid, propargyl alcohol and cholesterol. The synthesis of the novel tweezer monomer that contains two cholesterol receptor arms using palladium mediated Sonogashira methodologies and carbonate couplings is reported. The subsequent co-polymerisation of this tweezer monomer with a range of cross-linking agents via a 'pseudo' molecular imprinting approach afforded a diverse set of macroporous materials. The selectivity and efficacy of these materials for cholesterol binding was assessed using a chromatographic screening process. The optimum macroporous stationary phase material composition was subsequently used to construct monolithic solid phase extraction columns for use in the selective extraction of cholesterol from multi-component mixtures of structurally related steroids.

Quantum studies of the vibrations in H3O2- and D3O2-

The vibrations of H3O2- and D3O2- are investigated using diffusion Monte Carlo (DMC) and vibrational configuration-interaction approaches, as implemented in the program MULTIMODE. These studies use the potential surface recently developed by Huang [ J. Am. Chem. Soc. 126, 5042 (2004)]. The focus of this work is on the vibrational ground state and fundamentals which occur between 100 and 3700 cm(-1). In most cases, excellent agreement is obtained between the fundamental frequencies calculated by the two approaches. This serves to demonstrate the power of both methods for treating this very anharmonic system. Based on the results of the MULTIMODE and DMC treatments, the extent and nature of the couplings in H3O2- and D3O2- are investigated. (C) 2005 American Institute of Physics.

Sensitivity of an Earth system climate model to idealized radiative forcing

We diagnose forcing and climate feedbacks in benchmark sensitivity experiments with the new Met Office Hadley Centre Earth system climate model HadGEM2-ES. To identify the impact of newly-included biogeophysical and chemical processes, results are compared to a parallel set of experiments performed with these processes switched off, and different couplings with the biogeochemistry. In abrupt carbon dioxide quadrupling experiments we find that the inclusion of these processes does not alter the global climate sensitivity of the model. However, when the change in carbon dioxide is uncoupled from the vegetation, or when the model is forced with a non-carbon dioxide forcing – an increase in solar constant – new feedbacks emerge that make the climate system less sensitive to external perturbations. We identify a strong negative dust-vegetation feedback on climate change that is small in standard carbon dioxide sensitivity experiments due to the physiological/fertilization effects of carbon dioxide on plants in this model.

Does convective aggregation need to be represented in cumulus parameterizations?

Tropical deep convection exhibits a variety of levels of aggregation over a wide range of scales. Based on a multisatellite analysis, the present study shows at mesoscale that different levels of aggregation are statistically associated with differing large-scale atmospheric states, despite similar convective intensity and large-scale forcings. The more aggregated the convection, the dryer and less cloudy the atmosphere, the stronger the outgoing longwave radiation, and the lower the planetary albedo. This suggests that mesoscale convective aggregation has the potential to affect couplings between moisture and convection and between convection, radiation, and large-scale ascent. In so doing, aggregation may play a role in phenomena such as “hot spots” or the Madden-Julian Oscillation. These findings support the need for the representation of mesoscale organization in cumulus parameterizations; most parameterizations used in current climate models lack any such representation. The ability of a cloud system-resolving model to reproduce observed relationships suggests that such models may be useful to guide attempts at parameterizations of convective aggregation.

Applying the chain formation model to magnetic properties of aggregated ferrofluids

The magnetization properties of aggregated ferrofluids are calculated by combining the chain formation model developed by Zubarev with the modified mean-field theory. Using moderate assumptions for the inter- and intrachain interactions we obtain expressions for the magnetization and initial susceptibility. When comparing the results of our theory to molecular dynamics simulations of the same model we find that at large dipolar couplings (lambda>3) the chain formation model appears to give better predictions than other analytical approaches. This supports the idea that chain formation is an important structural ingredient of strongly interacting dipolar particles.

Molecular dynamics study on the equilibrium magnetization properties and structure of ferrofluids

We investigate in detail the initial susceptibility, magnetization curves, and microstructure of ferrofluids in various concentration and particle dipole moment ranges by means of molecular dynamics simulations. We use the Ewald summation for the long-range dipolar interactions, take explicitly into account the translational and rotational degrees of freedom, coupled to a Langevin thermostat. When the dipolar interaction energy is comparable with the thermal energy, the simulation results on the magnetization properties agree with the theoretical predictions very well. For stronger dipolar couplings, however, we find systematic deviations from the theoretical curves. We analyze in detail the observed microstructure of the fluids under different conditions. The formation of clusters is found to enhance the magnetization at weak fields and thus leads to a larger initial susceptibility. The influence of the particle aggregation is isolated by studying ferro-solids, which consist of magnetic dipoles frozen in at random locations but which are free to rotate. Due to the artificial suppression of clusters in ferrosolids the observed susceptibility is considerably lowered when compared to ferrofluids.

rho D*D* vertex from QCD sum rules

We calculate the form factors and the coupling constant in the rho D*D* vertex in the framework of QCD sum rules. We evaluate the three point correlation functions of the vertex considering both rho and D* mesons off-shell. The form factors obtained are very different but give the same coupling constant: g rho D*D* = 6.60 +/- 0.31. This number is 50% larger than what we would expect from SU(4) estimates. (c) 2007 Elsevier B.V. All rights reserved.

Scrutinizing the ZW(+)W(-) vertex at the Large Hadron Collider at 7 TeV

We analyze the potential of the CERN Large Hadron Collider running at 7 TeV to search for deviations from the Standard Model predictions for the triple gauge boson coupling ZW(+)W(-) assuming an integrated luminosity of 1 fb(-1). We show that the study of W(+)W(-) and W(+/-)Z productions, followed by the leptonic decay of the weak gauge bosons can improve the present sensitivity on the anomalous couplings Delta g(1)(Z), Delta kappa(Z), lambda(Z), g(4)(Z), and (lambda) over bar (Z) at the 2 sigma level. (C) 2010 Elsevier B.V. All rights reserved.

Interplay between the (8)B breakup and other reaction mechanisms by means of CDCC method

We use the continuum discretized coupled channel method to study the effects of breakup on different reaction mechanisms for the (8)B + (58)Ni system. We devote special attention to the role of continuum-continuum couplings.

Topological interactions in warped extra dimensions

Topological interactions will be generated in theories with compact extra dimensions where fermionic chiral zero modes have different localizations. This is the case in many warped extra dimension models where the right-handed top quark is typically localized away from the left-handed one. Using deconstruction techniques, we study the topological interactions in these models. These interactions appear as trilinear and quadrilinear gauge boson couplings in low energy effective theories with three or more sites, as well as in the continuum limit. We derive the form of these interactions for various cases, including examples of Abelian, non-Abelian and product gauge groups of phenomenological interest. The topological interactions provide a window into the more fundamental aspects of these theories and could result in unique signatures at the Large Hadron Collider, some of which we explore.

Equivalence between supersymmetric self-dual and Maxwell-Chern-Simons models coupled to a matter spinor superfield

We study the duality of the supersymmetric self-dual and Maxwell-Chern-Simons theories coupled to a fermionic matter superfield, using a master action. This approach evades the difficulties inherent to the quartic couplings that appear when matter is represented by a scalar superfield. The price is that the spinorial matter superfield represents a unusual supersymmetric multiplet, whose main physical properties we also discuss. (C) 2009 Elsevier B.V. All rights reserved.

Probing the (6,7)Li nucleon densities through a new break-up process approach

In this work we present a double folding optical model analysis of new near-barrier quasi-elastic experimental data for the (6,7)Li + (120)Sn systems. From the analysis, it was possible to confirm the ground-state nucleon densities assumed for the weakly bound (6,7)Li isotopes. The apparent discrepancies between the experimental densities and those based on Dirac-Hartree-Fock Bogoliubov (DHB) calculations were removed. A new approach that simulates the projectile break-up and a positive polarization from couplings of (6,7)Li bound states with the continuum was considered in the reaction mechanism. (C) 2010 Elsevier B.V. All rights reserved.

Understanding fusion suppression and enhancement in the (18)O+(58,60,64)Ni systems

Realistic coupled-channel calculation results for the (18)[O] + (58,60,64)Ni systems in the bombarding energy range 34.5 <= E(Lab) <= 6-5 MeV are presented. The overall agreement with existing experimental data is quite good. Our calculations predict an unexpected fusion suppression for above-barrier energies, with an important contribution of the two neutron ((18)O, (16)O) transfer channel couplings. The sub-barrier fusion enhancement and the above barrier suppression, predicted by the calculations, are consistent with the nuclear structure of the Ni region. Comparisons with recently reported similar effects in reactions induced by the (6)He projectile are discussed. (C) 2009 Elsevier B.V. All rights reserved.

Effect on the heavy-ion fusion and elastic scattering cross sections of common approximations assumed in coupled-channel calculations

We study the effects of several approximations commonly used in coupled-channel analyses of fusion and elastic scattering cross sections. Our calculations are performed considering couplings to inelastic states in the context of the frozen approximation, which is equivalent to the coupled-channel formalism when dealing with small excitation energies. Our findings indicate that, in some cases, the effect of the approximations on the theoretical cross sections can be larger than the precision of the experimental data.