A hybrid scheme based on finite element/volume methods for two immiscible fluid flows

We have successfully extended our implicit hybrid finite element/volume (FE/FV) solver to flows involving two immiscible fluids. The solver is based on the segregated pressure correction or projection method on staggered unstructured hybrid meshes. An intermediate velocity field is first obtained by solving the momentum equations with the matrix‐free implicit cell‐centered FV method. The pressure Poisson equation is solved by the node‐based Galerkin FE method for an auxiliary variable. The auxiliary variable is used to update the velocity field and the pressure field. The pressure field is carefully updated by taking into account the velocity divergence field. This updating strategy can be rigorously proven to be able to eliminate the unphysical pressure boundary layer and is crucial for the correct temporal convergence rate. Our current staggered‐mesh scheme is distinct from other conventional ones in that we store the velocity components at cell centers and the auxiliary variable at vertices. The fluid interface is captured by solving an advection equation for the volume fraction of one of the fluids. The same matrix‐free FV method, as the one used for momentum equations, is used to solve the advection equation. We will focus on the interface sharpening strategy to minimize the smearing of the interface over time. We have developed and implemented a global mass conservation algorithm that enforces the conservation of the mass for each fluid. Copyright © 2009 John Wiley & Sons, Ltd.     

Applying Unconventional Spectroscopies to the Single-Molecule Magnets,Co(PPh3)2X2 (X=Cl,Br, I): Unveiling Magnetic Transitions and Spin-Phonon Coupling

Large separation of magnetic levels and slow relaxation in metal complexes are desirable properties of single-molecule magnets (SMMs). Spin-phonon coupling (interactions of magnetic levels with phonons) is ubiquitous, leading to magnetic relaxation and loss of memory in SMMs and quantum coherence in qubits. Direct observation of magnetic transitions and spin-phonon coupling in molecules is challenging. We have found that far-IR magnetic spectra (FIRMS) of Co(PPh₃)₂X₂ ( Co-X ; X=Cl, Br, I) reveal rarely observed spin-phonon coupling as avoided crossings between magnetic and u-symmetry phonon transitions. Inelastic neutron scattering (INS) gives phonon spectra. Calculations using VASP and phonopy programs gave phonon symmetries and movies. Magnetic transitions among zero-field split (ZFS) levels of the S=3/2 electronic ground state were probed by INS, high-frequency and -field EPR (HFEPR), FIRMS, and frequency-domain FT terahertz EPR (FD-FT THz-EPR), giving magnetic excitation spectra and determining ZFS parameters (D, E) and g values. Ligand-field theory (LFT) was used to analyze earlier electronic absorption spectra and give calculated ZFS parameters matching those from the experiments. DFT calculations also gave spin densities in Co-X , showing that the larger Co(II) spin density in a molecule, the larger its ZFS magnitude. The current work reveals dynamics of magnetic and phonon excitations in SMMs. Studies of such couplings in the future would help to understand how spin-phonon coupling may lead to magnetic relaxation and develop guidance to control such coupling.     

Graphical Representations of Speed: Obstacles Preservice K‐8 Teachers Experience

This study examines the difficulties college students experience when creating and interpreting graphs in which speed is one of the variables. Nineteen students, all preservice elementary or middle school teachers, completed an upper‐level course exploring algebraic concepts. Although all of these preservice teachers had previously completed several mathematics courses, including calculus, they demonstrated widespread misconceptions about the variable speed. This study identifies four cognitive obstacles held by the students, provides excerpts of their graphical constructions and verbal interpretations, and discusses potential causes for the confusion. In particular, misconceptions arose when students interpreted the behavior and nature of speed within a graphical context, as well as in situations where they were required to construct a graph involving speed as a variable. The study concludes by offering implications for the teaching and learning of speed and its interpretation within a graphical setting.     

Impact of lipid substitution on assembly and delivery of siRNA by cationic polymers

Characterization of a polymer library engineered to enhance their ability to protect and deliver their nucleotide cargo to the cells is reported. The ζ-potential continuously increased with higher polymer:siRNA weight ratio, and the ζ-potential of lipid-modified polymers:siRNA complexes were higher than PEI2 at all ratios. At polymer:siRNA ratio of 1:1, all lipid-substituted polymers showed complete protection against degradation. Lipid-modified polymers significantly increased the cellular uptake of siRNA complexes and down-regulation of GAPDH and P-gp (max. 66% and 67%, respectively). The results indicate that hydrophobic modification of low molecular PEI could render this otherwise ineffective polymer to a safe effective delivery system for intracellular siRNA delivery and protein silencing.     

A variational approach for evaluation of stress intensity factors using the element free Galerkin method

A variational meshfree method has been developed to evaluate the stress intensity factors of mixed mode crack problems. The stiffness is evaluated by regular domain integrals and shape functions are determined by both the radial basis function (RBF) interpolation and the moving least-square (MLS) method. The stress intensity factors are obtained by two boundary integrals with variation of crack length. Applications of the proposed technique to two-dimensional fracture mechanics have been presented and comparisons are made with benchmark solutions. Finally, the application of the proposed method to modelling fatigue crack growth is presented.     

Energy domain integral applied to solve center and double-edge crack problems in three-dimensions

A three-dimensional Boundary Element Method (BEM) implementation of the energy domain integral for the numerical computation of the crack energy release rate is presented in this paper. The domain expression of the energy release rate is naturally compatible with the BEM, since stresses, strains and derivatives of displacements at internal points can be evaluated using the appropriate boundary integral equations. The pointwise crack energy release rate is evaluated along the three-dimensional crack front over a cylindrical domains that surround a segment of the crack front. The accuracy of the implementation is demonstrated by solving several problems, which include geometries containing straight as well as curved crack fronts.     

A boundary element formulation for wear modeling on 3D contact and rolling-contact problems

The present work shows a new numerical treatment for wear simulation on 3D contact and rolling-contact problems. This formulation is based on the boundary element method (BEM) for computing the elastic influence coefficients and on projection functions over the augmented Lagrangian for contact restrictions fulfillment. The constitutive equations of the potential contact zone are Signorini’s contact conditions, Coulomb’s law of friction and Holm–Archard’s law of wear. The proposed methodology is applied to predict wear on different contact and rolling-contact problems. Results are validated with numerical solutions and semi-analytical models presented in the literature. The BEM considers only the degrees of freedom involved on these kind of problems (those on the solids surfaces), reducing the number of unknowns and obtaining a very good approximation on contact tractions using a low number of elements. Together with the formulation, an acceleration strategy is presented allowing to reduce the times of resolution.     

Copper and iron interactions with angiotensin-converting enzyme inhibitors. A study by fast-atom bombardment tandem mass spectrometry

Fast atom bombardment, combined with high-energy collision-induced tandem mass spectrometry, has been used to investigate gas-phase metal-ion interactions with captopril, enalaprilat and lisinopril, all angiotensin-converting enzyme inhibitors.Suggestions for the location of metal-binding sites are presented. For captopril, metal binding occurs most likely at both the sulphur and the nitrogen atom. For enalaprilat and lisinopril, binding preferably occurs at the amine nitrogen. Copyright 1999 John Wiley & Sons, Ltd.