CO Oxidation Catalytic Effects of Intrinsic Surface Defects in Rhombohedral LaMnO3

There is an ongoing effort to replace rare and expensive noble-element catalysts with more abundant and less expensive transition metal oxides. With this goal in mind, the intrinsic defects of a rhombohedral perovskite-like structure of LaMnO₃ and their implications on CO catalytic properties were studied. Surface thermodynamic stability as a function of pressure (P) and temperature (T) were calculated to find the most stable surface under reaction conditions (P=0.2 atm, T=323 K to 673 K). Crystallographic planes (100), (111), (110), and (211) were evaluated and it was found that (110) with MnO₂ termination was the most stable under reaction conditions. Adsorption energies of O₂ and CO on (110) as well as the effect of intrinsic defects such as Mn and O vacancies were also calculated. It was found that O vacancies favor the interaction of CO on the surface, whereas Mn vacancies can favor the formation of carbonate species.     

On the geometric–arithmetic index by decompositions-CMMSE

The concept of geometric–arithmetic index was introduced in the chemical graph theory recently, but it has shown to be useful. There are many papers studying different kinds of indices (as Wiener, hyper–Wiener, detour, hyper–detour, Szeged, edge–Szeged, PI, vertex–PI and eccentric connectivity indices) under particular cases of decompositions. The main aim of this paper is to show that the computation of the geometric-arithmetic index of a graph G is essentially reduced to the computation of the geometric-arithmetic indices of the so-called primary subgraphs obtained by a general decomposition of G. Furthermore, using these results, we obtain formulas for the geometric-arithmetic indices of bridge graphs and other classes of graphs, like bouquet of graphs and circle graphs. These results are applied to the computation of the geometric-arithmetic index of Spiro chain of hexagons, polyphenylenes and polyethene.     

A Practical System for High-Throughput Screening of Mutants of <Emphasis Type="Italic">Bacillus fastidiosus</Emphasis> Uricase

For high-throughput screening (HTS) of Bacillus fastidiosus uricase mutants, a practical system was proposed. By error-prone PCR with final 1.5 mM MnCl₂, two focused libraries of mutants for A1-V158 and V150-D212 were generated separately. After induced expression of individual clones in 48-well microplates, Escherichia coli cells (BL21) were lyzed by 1.0 M Tris-HCl at pH 9.0 in 96-well microplates at 25 °C for 7.5 ~ 10.5 h; uricase reaction was continuously monitored with 0.15 mM uric acid in 96-well plates by absorbance at 298 nm to estimate V _m/K _m by kinetic analysis of reaction curve for comparison. V _m/K _m was resistant to initial uric acid levels with an upper limit 3-fold over that of initial rates. By receiver-operator-characteristic analysis of the recognition of the one of higher activity in uricase pair whose specific activity ratio was 1.8 or 3.3, the area-under-the-curve was comparable to that with cell lysates prepared by sonication treatment. A cutoff for the maximum Youden index was thus developed to recognize positive mutants of 1-fold higher activity. Indeed, mutant L171I/Y182F/Y187F/A193S of higher activity but lower thermostability at pH 7.4 and mutant V144A of higher activity and consistent thermostability were discovered. Therefore, the proposed system was practical for HTS of uricase mutants.     

On parallel Branch and Bound frameworks for Global Optimization

Branch and Bound (B&B) algorithms are known to exhibit an irregularity of the search tree. Therefore, developing a parallel approach for this kind of algorithms is a challenge. The efficiency of a B&B algorithm depends on the chosen Branching, Bounding, Selection, Rejection, and Termination rules. The question we investigate is how the chosen platform consisting of programming language, used libraries, or skeletons influences programming effort and algorithm performance. Selection rule and data management structures are usually hidden to programmers for frameworks with a high level of abstraction, as well as the load balancing strategy, when the algorithm is run in parallel. We investigate the question by implementing a multidimensional Global Optimization B&B algorithm with the help of three frameworks with a different level of abstraction (from more to less): Bobpp, Threading Building Blocks (TBB), and a customized Pthread implementation. The following has been found. The Bobpp implementation is easy to code, but exhibits the poorest scalability. On the contrast, the TBB and Pthread implementations scale almost linearly on the used platform. The TBB approach shows a slightly better productivity.     

Bistable Boundary Reactions in Two Dimensions

In a bounded domain \({\Omega \subset \mathbb R^2}\) with smooth boundary we consider the problem

$\Delta u = 0 \quad {\rm{in }}\, \Omega, \qquad \frac{\partial u}{\partial \nu} = \frac1\varepsilon f(u) \quad {\rm{on }}\,\partial\Omega,$

where ν is the unit normal exterior vector, ε > 0 is a small parameter and f is a bistable nonlinearity such as f(u) = sin(π u) or f(u) = (1 ? u ²)u. We construct solutions that develop multiple transitions from ?1 to 1 and vice-versa along a connected component of the boundary ?Ω. We also construct an explicit solution when Ω is a disk and f(u) = sin(π u).

     

A well posed problem in singular Fickian diffusion

We prove that the problem of solving $$u_t = (u^{m - 1} u_x )_x {\text{ for }} - 1< m \leqq 0$$ with initial conditionu(x, 0)=φ(x) and flux conditions at infinity \(\mathop {\lim }\limits_{x \to \infty } u^{m - 1} u_x = - f(t),\mathop {\lim }\limits_{x \to - \infty } u^{m - 1} u_x = g(t)\) , admits a unique solution \(u \in C^\infty \{ - \infty< x< \infty ,0< t< T\} \) for every φεL¹(R), φ≧0, φ≡0 and every pair of nonnegative flux functionsf, g ε L _loc ^∞ [0, ∞) The maximal existence time is given by $$T = \sup \left\{ {t:\smallint \phi (x)dx > \int\limits_0^t {[f} (s) + g(s)]ds} \right\}$$ This mixed problem is ill posed for anym outside the above specified range.