A lattice Boltzmann fictitious domain method for modeling red blood cell deformation and multiple‐cell hydrodynamic interactions in flow

To model red blood cell (RBC) deformation and multiple‐cell interactions in flow, the recently developed technique derived from the lattice Boltzmann method and the distributed Lagrange multiplier/fictitious domain method is extended to employ the mesoscopic network model for simulations of RBCs in flow. The flow is simulated by the lattice Boltzmann method with an external force, while the network model is used for modeling RBC deformation. The fluid–RBC interactions are enforced by the Lagrange multiplier. To validate parameters of the RBC network model, stretching tests on both coarse and fine meshes are performed and compared with the corresponding experimental data. Furthermore, RBC deformation in pipe and shear flows is simulated, revealing the capacity of the current method for modeling RBC deformation in various flows. Moreover, hydrodynamic interactions between two RBCs are studied in pipe flow. Numerical results illustrate that the leading cell always has a larger flow velocity and deformation, while the following cells move slower and deform less.Copyright © 2013 John Wiley & Sons, Ltd.     

A Shortcut Application of a Flory‐Like Model to Asphaltene Precipitation

A model, previously developed to determine the asphaltene precipitation onset, considered that asphaltene separation is ruled by the solvent quality of the surrounding media. Here, it is shown that it is equivalent to Flory‐Huggins model, when it is hypothesized that the asphaltene concentration is always in the instability range. With this, the controversy on the use of a concentration‐dependent model to describe a phenomenon that is practically independent of concentration is by‐passed. Moreover, improvements of the model are presented, together with sensitivity analysis with respect to its parameters. Two field case applications are reported, showing that the model gives a reasonable fit.     

The electronic origin of unusually large nJFN coupling constants in some fluoroximes

SOPPA(CCSD) calculations show that the FC term is the most important contribution to the through‐space transmission of J_FN coupling constants for the fluoroximes studied in this work. Because of the well‐known behavior of FC term, a new rationalization for the experimental ^TSJ_FN SSCC is presented. It is mainly based on the overlap matrix (S_ij) between fluorine and nitrogen lone pairs obtained from NBO analyses. An expression is proposed to take into account the influence of the electronic density (D_ij) between coupled nuclei as well as the s% character at the site of the coupling nuclei of bonds and non‐bonding electron pairs involved in D_ij. In using this approach, a linear correlation between ^TSJ_FN versus D_ij is obtained. The most important aspect of this rationalization is related to the facility for understanding the behavior of some unusual experimental coupling constants. It is shown that, at least in this case, the electronic origin of the so‐called through‐space coupling is transmitted through to the overlap of orbitals on the coupled atoms, suggesting that, at least for these compounds, instead of through‐space coupling, it should better be dubbed as ‘through overlapping orbital coupling’. Copyright © 2013 John Wiley & Sons, Ltd.     

Coupled fluid–solid interaction under shock wave loading

This paper considers the treatment of fluid–solid interaction problems under shock wave loading, where the solid experiences large bulk Lagrangian displacements. This work addresses the issues associated with using a level set as a generalized interface for fluid–solid coupling where the fluid–solid interface is embedded in an unstructured fluid grid. We outline the formulation used for the edge‐based unstructured‐grid Euler solver. The identification of the fluid–solid interface on the unstructured fluid mesh uses a super‐sampled ??² projection technique, which in conjunction with a Lagrangian interface position, permits fast identification of the interface and the concomitant imposition of boundary conditions. The use of a narrow‐band approach for the identification of the wetted interface is presented with the details of the construction of interface conditions. A series of two and three‐dimensional shock‐body computations are presented to demonstrate the validity of the current approach on problems with static and dynamic interfaces, including projectile/shock interaction simulations. Copyright © 2010 John Wiley & Sons, Ltd.     

Ion–laser interactions: The most complete solution

Trapped ions are considered one of the best candidates to perform quantum information processing. By interacting them with laser beams they are, somehow, easy to manipulate, which makes them an excellent choice for the production of nonclassical states of their vibrational motion, the reconstruction of quasiprobability distribution functions, the production of quantum gates, etc. However, most of these effects have been produced in the so-called low intensity regime, this is, when the Rabi frequency (laser intensity) is much smaller than the trap frequency. Because of the possibility to produce faster quantum gates in other regimes it is of importance to study this system in a more complete manner, which is the motivation for this contribution. We start by studying the way ions are trapped in Paul traps and review the basic mechanisms of trapping. Then we show how the problem may be completely solved for trapping states; i.e., we find (exact) eigenstates of the full Hamiltonian. We show how, in the low intensity regime, Jaynes–Cummings and anti-Jaynes–Cummings interactions may be obtained, without using the rotating wave approximation and analyze the medium and high intensity regimes where dispersive Hamiltonians are produced. The traditional approach (low intensity regime) is also studied and used for the generation of non-classical states of the vibrational wavefunction. In particular, we show how to add and subtract vibrational quanta to an initial state, how to produce specific superpositions of number states and how to generate NOON states for the two-dimensional vibration of the ion. It is also shown how squeezing may be measured. The time dependent problem is studied by using Lewis–Ermakov methods. We give a solution to the problem when the time dependence of the trap is considered and also analyze a specific (artificial) time dependence that produces squeezing of the initial vibrational wave function. A way to mimic the ion–laser interaction via classical optics is also introduced.     

Magnetic exchange behavior of a long-range Cu system through the diamagnetic Cu2 unit bridge: A DFT study

The mechanism of magnetic exchange interaction in an interesting Cu^II coordination polymer with the Cu^I₂X₂ (X = I or Br) moiety bridge is investigated by the calculations based on density functional theory combined with the broken-symmetry approach (DFT-BS). Surprisingly, different from the experiment results, the calculations reveal that the complex between the magnetic Cu^II centers has a fairly weak antiferromagnetic interaction for the long distance (∼10 Å). The analyses show of the molecular orbitals and the spin density distribution favor the very weak antiferromagnetic coupling interactions of the systems.     

Fine-tuning inverse metal-support interaction boosts electrochemical transformation of methanol into formaldehyde based on density functional theory

Different from traditional metal-support heterogenous catalysts,inverse heterogeneous catalysts,in which the surface of metal is decorated by metal oxide,have recently attracted increasing interests owing to the unique interracial effect and electronic structure.However,a deep insight into the effect of metaloxide interaction on the catalytic performance still remains a great challenge.In our work,an inverse hematite/palladium(Fe_2 O_3/Pd) hybrid nanostructure,i.e.,the active Fe_2 O_3 ultrathin oxide layers partially covering on the surface of Pd nanoparticles(NPs),exhibited superior electrocatalytic performance towards methanol oxidation reaction(MOR) as compared to the bare Pd NPs based on density functional theory calculation.The charge could transfer from Pd to Fe_2 O_3 driven by the built-in potential at the interface of Pd and Fe_2 O_3,which favors the downshift of d band center of Pd.With the assistance of interfacial hydroxyl OH~*,the cleavage of O—H and C—H in CH_3 OH could take place much easily with lower barrier ene rgy on Fe_2 O_3/Pd than that on pure Pd via two electrons transferring reaction pathways.Our results highlight that the syne rgy of Pd and Fe_2 O_3 at the interface could facilitate the electrochemical transformation of methanol into formaldehyde assisted with interfacial hydroxyl OH~*.     

13C‐NMR detection of STD spectra

We have investigated the use of ¹³C for the detection of saturation transfer difference (STD) NMR spectra. By detecting the STD spectrum in the ¹³C channel it is possible to eliminate the residual water signal in the STD‐NMR spectrum. We have employed an INEPT transfer in order to shift the magnetization from the proton channel to ¹³C. As a sample system to check our method we have used human serum albumin and phenylalanine. We have shown that such a transfer can be accomplished and gives reasonable signal intensities. Copyright © 2009 John Wiley & Sons, Ltd.     

Two-dimensional liquid chromatography of diblock copolymers: Simulation at various adsorption interaction conditions

Diblock copolymers, which are heterogeneous in both molar mass and composition, can be fully characterized by using two-dimensional chromatography. Since the size-exclusion, the adsorption, and the critical interaction based modes of chromatography are possible for each of the polymers A and B, this leads to a variety of options for 2D-chromatography of copolymers AB. Using the theory of chromatography of block copolymers, 2D-chromatograms are simulated that correspond to the most interesting of these options. Orthogonal 2D-chromatograms are expected, if in the 1st dimension the critical condition is created for A, while in the 2nd dimension – for B. The situations, where A and B are both adsorbable, as well as those where the conditions of adsorption for A and SEC for B are created, are also considered. In particular, it is shown that the 2nd dimension combination of the critical condition for A and SEC – for B is preferable than that with SEC condition for both A and B. The simulated 2D-chromatograms of low- and high molar mass diblock copolymers, as well as of copolymers with one short block are compared with the reported real ones; it is concluded that the corresponding virtual and real 2D-chromatograms are qualitatively very similar.