Some considerations for high‐order ‘incremental remap’‐based transport schemes: edges,reconstructions, and area integration

The problem of two‐dimensional tracer advection on the sphere is extremely important in modeling of geophysical fluids and has been tackled using a variety of approaches. A class of popular approaches for tracer advection include ‘incremental remap’ or cell‐integrated semi‐Lagrangian‐type schemes. These schemes achieve high‐order accuracy without the need for multistage integration in time, are capable of large time steps, and tend to be more efficient than other high‐order transport schemes when applied to a large number of tracers over a single velocity field. In this paper, the simplified flux‐form implementation of the Conservative Semi‐LAgrangian Multi‐tracer scheme (CSLAM) is reformulated using quadratic curves to approximate the upstream flux volumes and Gaussian quadrature for integrating the edge flux. The high‐order treatment of edge fluxes is motivated because of poor accuracy of the CSLAM scheme in the presence of strong nonlinear shear, such as one might observe in the midlatitudes near an atmospheric jet. Without the quadratic treatment of upstream edges, we observe at most second‐order accuracy under convergence of grid resolution, which is returned to third‐order accuracy under the improved treatment. A shallow‐water barotropic instability also reveals clear evidence of grid imprinting without the quadratic correction. Consequently, these tests reveal a problem that might arise in tracer transport near nonlinearly sheared regions of the real atmosphere, particularly near cubed‐sphere panel edges. Although CSLAM is used as the foundation for this analysis, the conclusions of this paper are applicable to the general class of incremental remap schemes. Copyright © 2012 John Wiley & Sons, Ltd.     

Imide‐functionalized naphthodithiophene based donor‐acceptor conjugated polymers for solar cells

Donor‐acceptor conjugated polymers containing a new imide‐functionalized naphthodithiophene (INDT) as the acceptor unit and a 2,2'‐bithiophene with varied substituents as the donor unit have been synthesized. The bandgaps of these polymers depend strongly on the dihedral angle of the 2,2'‐bithiophene unit. The 3,3'‐dialkoxy substitution (polymers PDOR / PBOR ) leads to near planar bithiophene conformation due to the well‐known S–O short contact, while the 3,3'‐dialkyl substitution (polymer PDR ) results in significant twisting due to the steric effect. Consequently PDOR / PBOR shows the lowest bandgap of 1.82/1.85 eV while PDR has a bandgap of 2.38 eV. Bulk‐heterojunction solar cells of the polymer/fullerene blends have been fabricated. Preliminary results show that PBOR gives the best device performance with power conversion efficiencies as high as 2.45% in air without any thermal annealing treatment, indicating the promising potential of INDT‐containing conjugated polymers for efficient solar cells. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2013 , 51, 3818–3828     

On the Minimum Weight of Codes over F5 Constructed from Certain Conference Matrices

In this paper, codes over F₅ with parameters [36, 18, 12], [48, 24, 15], [60, 30, 18], [64, 32, 18] and [76, 38, 21] which improve the previously known bounds on the minimum weight for linear codes over F₅ are constructed from conference matrices. Through shortening and truncating, the above codes give numerous new codes over F₅ which improve the previously known bounds on minimum weights.     

Bordism invariants of the mapping class group

We define new bordism and spin bordism invariants of certain subgroups of the mapping class group of a surface. In particular, they are invariants of the Johnson filtration of the mapping class group. The second and third terms of this filtration are the well-known Torelli group and Johnson subgroup, respectively. We introduce a new representation in terms of spin bordism, and we prove that this single representation contains all of the information given by the Johnson homomorphism, the Birman-Craggs homomorphism, and the Morita homomorphism.     

Making molecular balloons in laser-induced explosive boiling of polymer solutions

The effect of the dynamic molecular rearrangements leading to compositional segregation is revealed in coarse-grained molecular dynamics simulations of short pulse laser interaction with a polymer solution in a volatile matrix. An internal release of matrix vapor at the onset of the explosive boiling of the overheated liquid is capable of pushing polymer molecules to the outskirts of a transient bubble, forming a polymer-rich surface layer enclosing the volatile matrix material. The results explain unexpected "deflated balloon" structures observed in films deposited by the matrix-assisted pulsed laser evaporation technique.     

Structural Insights into the Incorporation of the Mo Cofactor into Sulfite Oxidase from Site‐Directed Spin Labeling

Mononuclear molybdoenzymes catalyze a broad range of redox reactions and are highly conserved in all kingdoms of life. This study addresses the question of how the Mo cofactor (Moco) is incorporated into the apo form of human sulfite oxidase (hSO) by using site‐directed spin labeling to determine intramolecular distances in the nanometer range. Comparative measurements of the holo and apo forms of hSO enabled the localization of the corresponding structural changes, which are localized to a short loop (residues 263–273) of the Moco‐containing domain. A flap‐like movement of the loop provides access to the Moco binding‐pocket in the apo form of the protein and explains the earlier studies on the in vitro reconstitution of apo‐hSO with Moco. Remarkably, the loop motif can be found in a variety of structurally similar molybdoenzymes among various organisms, thus suggesting a common mechanism of Moco incorporation.     

Nickel‐Catalyzed Dehydrogenative Cross‐Coupling: Direct Transformation of Aldehydes into Esters and Amides

By exploring a new mode of nickel‐catalyzed cross‐coupling, a method to directly transform both aromatic and aliphatic aldehydes into either esters or amides has been developed. The success of this oxidative coupling depends on the appropriate choice of catalyst and organic oxidant, including the use of either α,α,α‐trifluoroacetophenone or excess aldehyde. Mechanistic data that supports a catalytic cycle involving oxidative addition into the aldehyde C? H bond is also presented.     

Selective glycoprotein detection through covalent templating and allosteric click-imprinting

Many glycoproteins are intimately linked to the onset and progression of numerous heritable or acquired diseases of humans, including cancer. Indeed the recognition of specific glycoproteins remains a significant challenge in analytical method and diagnostic development. Herein, a hierarchical bottom-up route exploiting reversible covalent interactions with boronic acids and so-called click chemistry for the fabrication of glycoprotein selective surfaces that surmount current antibody constraints is described. The self-assembled and imprinted surfaces, containing specific glycoprotein molecular recognition nanocavities, confer high binding affinities, nanomolar sensitivity, exceptional glycoprotein specificity and selectivity with as high as 30 fold selectivity for prostate specific antigen (PSA) over other glycoproteins. This synthetic, robust and highly selective recognition platform can be used in complex biological media and be recycled multiple times with no performance decrement.