Spontaneous CP violation in the NJL model at θ = π

As is well-known, spontaneous CP-violation in the strong interaction is possible at θ = π, which is commonly referred to as Dashen's phenomenon. This phenomenon has been studied extensively using chiral Lagrangians. Here the two-flavor NJL model at θ = π is discussed. It turns out that the occurrence of spontaneous CP-violation depends on the strength of the 't Hooft determinant interaction, which describes the effect of instanton interactions. The dependence of the phase structure, and in particular of the CP-violating phase, on the quark masses, temperature, baryon and isospin chemical potential is examined in detail. The latter dependence shows a modification of the charged pion condensed phase first discussed by Son and Stephanov.     

A model-based block-triangular preconditioner for the Bidomain system in electrocardiology

We introduce a preconditioner for the solution of the Bidomain system governing the propagation of action potentials in the myocardial tissue. The Bidomain model is a degenerate parabolic set of nonlinear reaction-diffusion equations. The nonlinear term describes the ion flux at the cellular level. The degenerate nature of the problem results in a severe ill conditioning of its discretization. Our preconditioning strategy is based on a suitable adaptation of the Monodomain model, a simplified version of the Bidomain one, which is by far simpler to solve, nevertheless is unable to capture significant features of the action potential propagation. The Monodomain preconditioner application to a non-symmetric formulation of the Bidomain system results at the algebraic level in a lower block-triangular preconditioner. We prove optimality of the preconditioner with respect to the mesh size, and corroborate our theoretical results with 3D numerical simulations both on idealized and real ventricle geometries.     

Transport by Molecular Motors in the Presence of Static Defects

The transport by molecular motors along cytoskeletal filaments is studied theoretically in the presence of static defects. The movements of single motors are described as biased random walks along the filament as well as binding to and unbinding from the filament. Three basic types of defects are distinguished, which differ from normal filament sites only in one of the motors’ transition probabilities. Both stepping defects with a reduced probability for forward steps and unbinding defects with an increased probability for motor unbinding strongly reduce the velocities and the run lengths of the motors with increasing defect density. For transport by single motors, binding defects with a reduced probability for motor binding have a relatively small effect on the transport properties. For cargo transport by motors teams, binding defects also change the effective unbinding rate of the cargo particles and are expected to have a stronger effect.     

Effect of dielectric coating on the electron work function and the surface stress of a metal

The electron work function, contact potential difference, and surface stress of the elastically deformed faces of the metal covered by a dielectric are calculated by using the Kohn–Sham method and stabilized jellium model. Our calculations demonstrate the opposite deformation dependencies of the work function and contact potential difference. Dielectric coating leads to a negative change in the work function and a positive change in the contact potential difference. It is shown that the measurements of the contact potential difference of a deformed face by the Kelvin method give only the change in the value of the one-electron effective potential in the plane of a virtual image behind the surface, rather than the value of the electron work function. The obtained values of the electron work function and surface stress for Al, Au, Cu, and Zn are in agreement with the results of experiments for polycrystals.     

Theories of surface elasticity for nanoscale objects

The emergence of nanotechnology has driven recent interest in systems having surface atoms as a significant fraction of all atoms present, in particular nano-sheets (ultra-thin slabs), nano-wires, and nano-particles. In these systems, the bulk (i.e. non-surface region or interior) is typically strained in response to the stress of the surface. This elastic strain of the bulk in turn changes the surface lattice constants. Since the bulk and the surface are coupled, the problem must be solved self-consistently. Solving this problem requires a quantitative model of the surface elastic properties which are different from the bulk. In this paper we consider various models that have been proposed for surface elasticity. Our goal is to elucidate the relationship between two contrasting approaches: (1) the Shuttleworth equation which defines a surface stress based on the strain derivative of the surface energy and (2) the Gurtin-Murdoch (GM) theory which considers the surface layer as a membrane with residual strain and with elastic constants different from the bulk. The GM theory is analogous to the 2-D Frenkel-Kontorova (FK) model and can be used to obtain quantitative parameters for the FK model. We present an embedded atom method calculation of the surface elastic constants of Cu(1 1 1) using the GM theory with the surface represented by a membrane one atomic layer thick. This quantitative approach describes the elastic properties of surfaces in a physically appealing way. Just as the bulk elastic constants provide direct information regarding the stress/strain relationship in a bulk material, the surface elastic constants provide similar information for a surface monolayer. This theory will allow elasticity analysis and atomistic calculations of properties of nano-scale objects.     

Modeling force-induced bio-polymer unfolding

We study the conformations of polymer chains in a poor solvent, with and without bending rigidity, by means of a simple statistical mechanics model. This model can be exactly solved for chains of length up to N = 55 using exact enumeration techniques. We analyze in detail the differences between the constant force and constant distance ensembles for large but finite N. At low temperatures, and in the constant force ensemble, the force–extension curve shows multiple plateaus (intermediate states), in contrast with the abrupt transition to an extended state prevailing in the N → ∞ limit. In the constant distance ensemble, the same curve provides a unified response to pulling and compressing forces, and agrees qualitatively with recent experimental results. We identify a cross-over length, proportional to N, below which the critical force of unfolding decreases with temperature, while above, it increases with temperature. Finally, the force–extension curve for stiff chains exhibits “saw-tooth” like behavior, as observed in protein unfolding experiments.     

Measurement of ternary polymer/solvent equilibrium data by vapor-phase infrared spectroscopy

Vapor–liquid equilibrium (VLE) data for binary toluene/PVAC, methanol/PVAC and ternary toluene/methanol/PVAC systems have been measured at 100 °C by using vapor-phase infrared spectroscopy. Binary data have been compared with literature data measured by different experimental techniques and agreement between our measurements and others was found to be good. The ternary VLE data indicate that the solubility of methanol in PVAC is not influenced by the presence of toluene, while the solubility of toluene is lowered due to presence of methanol. To predict ternary VLE data, the Entropic free volume and Kannan free volume models and the Flory-Huggins theory were used. The predictive abilities of Flory-Huggins theory and the Kannan free volume model are similar and better than that of the Entropic free volume model.     

Synthesis and structural characterization of sulfur rich iron (II) carbonyl dimers: Facile reversible reaction with carbon monoxide

The sulfur-rich iron carbonyl dimer complexes [Fe(CO)₂(S′^SiS₂)]₂ (2), and [Fe(CO)(S′^SiS₂)]₂ (3) have been prepared. The [2Fe-2S] cores of the new complexes are planar. The binding mode of the tridentate sulfur ligand in complex 2 is facial with a S(thiolate)-Fe-S(thiolate) angle of 92°, while in complex 3, the S′^SiS₂ ligand binds the metal with a S(thiolate)-M-S(thiolate) angle of 120°. The Fe-Fe distance is reduced from 3.45 Å in complex 2 to 2.78 Å in the 32 electron dimer complex 3. Complexes 2 and 3 are at equilibrium in solution and can be readily interconverted by addition or removal of CO.     

Influence of surface modification on protein retention in ion-exchange chromatography: Evaluation using different retention models

A large number of different stationary phases for ion-exchange chromatography (IEC) from different manufacturers are available, which vary significantly in a number of chemical and physical properties. As a consequence, binding mechanisms may be different as well. In the work reported here, the retention data of model proteins (α-lactalbumin, β-lactoglobulin A, bovine serum albumin and alcohol dehydrogenase) were determined for three anion-exchange adsorbents based on synthetic copolymer beads with differences in the functional group chemistry. Fractogel EMD DEAE and Fractoprep DEAE consist of functional groups bound to the surface via “tentacles”, ToyopearlDEAE by a short linker. Three models which describe chromatographic retention were used to analyse the characteristic parameters of the protein/stationary-phase interactions. The number of electrostatic interaction between the stationary phase and the model proteins, the protein specific surface charge densities and the interacting surface of the proteins with the adsorptive layer of the chromatographic media depend on the surface modification as well as on the molecular mass of the model proteins. In general, protein retention of the model proteins on the weak anion exchangers was found to be greater if the stationary phase carries tentacles and protein mass is above 60 kDa.     

Theoretical estimates of the IR spectrum of water intercalated into kaolinite

Calculations at AM1, PM3, and HF/6‐31G levels of part of the IR spectrum of the water–kaolinite intercalated system based on a 96‐atom cluster of kaolinite with one water molecule are reported. Only the water molecule conformation is optimized. Frequencies and intensities for just the water vibrations and stretchings of four cluster hydroxyls were calculated through partial Hessian matrices and polar tensors obtained by numerical differentiation of energy gradients and dipole moment. The water molecule was found to attach to the cluster mainly through a double hydrogen bond to the siloxane inner surface, partially entering the siloxane ring hexagonal hole. Though the theoretical results predict that the water OH stretching frequencies decrease from the gas‐phase state to the intercalated state, they are still higher than expected with respect to the observed spectrum. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009