Experimental activation energies for evolution of oxygen and chlorine on oxide electrodes

The chlorine and oxygen overpotential in dependence on the current density i (A cm^?2) and on the temperature in the range of 15–75°C was measured at γ-MnO₂ and β-PbO₂ electrodes in concentrated water solutions of sodium chloride and perchlorate. From the measured values the experimental activation energy in dependence on overpotential was calculated and, for the temperature of 25°C, the constants of Tafel's equation (a,b) (α, i_o respectively) were evaluated.     

Structure-based design of inhibitors of NS3 serine protease of hepatitis C virus

We have designed small focused combinatorial library of hexapeptide inhibitors of NS3 serine protease of the hepatitis C virus (HCV) by structure-based molecular design complemented by combinatorial optimisation of the individual residues. Rational residue substitutions were guided by the structure and properties of the binding pockets of the enzyme's active site. The inhibitors were derived from peptides known to inhibit the NS3 serine protease by using unusual amino acids and alpha-ketocysteine or difluoroaminobutyric acid, which are known to bind to the S1 pocket of the catalytic site. Inhibition constants (Ki) of the designed library of inhibitors were predicted from a QSAR model that correlated experimental Ki of known peptidic inhibitors of NS3 with the enthalpies of enzyme-inhibitor interaction computed via molecular mechanics and the solvent effect contribution to the binding affinity derived from the continuum model of solvation. The library of the optimised inhibitors contains promising drug candidates-water-soluble anionic hexapeptides with predicted Ki* in the picomolar range.     

Multilevel microwave design optimization with automated model fidelity adjustment

A computationally efficient algorithm for electromagnetic (EM)‐simulation‐driven design optimization of microwave structures is proposed. Our technique exploits variable‐fidelity EM simulations and the multilevel design approach where an approximate optimum of the lower accuracy but faster EM model of the structure under design is used as a starting point for optimizing a more accurate model. Several enhancements of the basic multifidelity method are introduced, including an efficient algorithm of optimizing EM models that is based on local response surface approximations, as well as automated adjustment of model fidelity. Convergence of the procedure to the optimum design is ensured by defaulting to the higher fidelity model whenever the prediction given by the lower fidelity fails to improve the design. Distribution of the computational effort between the models of different fidelity allows for making larger steps in the design space at a low cost, as well as substantial reduction of the number of high‐fidelity model evaluations, because the high‐fidelity model is only referred to in the last design stage. The article provides comprehensive numerical verification of our technique. Substantial computational savings are demonstrated in comparison to the benchmark methods: over 40% on average as compared to a basic version of the multifidelity optimization approach and over 95% as compared to direct optimization of the high‐fidelity model. © 2013 Wiley Periodicals, Inc. Int J RF and Microwave CAE 24:281–288, 2014.     

Mechanism of the thermal decomposition of bisphenol C polycarbonate: nature of its fire resistance

Quantum chemical methods have been used to identify reaction pathways of the thermal decomposition of bisphenol C polycarbonate, one of the most fire-resistant polymers known to the scientific community. Despite substantial interest in its unusual high-temperature behavior, the mechanism of its thermal decomposition has been unknown. On the basis of computational results, a mechanism is proposed where the main feature is a shift of Cl atom from the β-styrene position to the adjacent aromatic ring, which leads to crosslinking and cyclization of the polymer. The proposed mechanism is consistent with experimental observations of char, HCl, and CO₂ as the main pyrolysis products.     

Rapid and phase pure synthesis of microporous copper silicate (CuSH–1Na) with 12-ring channel system

Phase pure sample of the microporous copper silicate CuSH–1Na has been obtained by simplified hydrothermal method without using additives (H₂O₂ and Na₂HPO₄). Ion exchange of Na⁺ by Cs⁺, Ca²⁺ and Sr²⁺ ions showed that the structure can suffer partial replacement of the charge compensating cations. Ion exchange with Cs⁺ resulted in distinct dehydration while the ion exchange with Sr²⁺ increased the total amount of water. Water content in the Ca-exchanged sample is comparable to the as-synthesized sodium phase. Raman spectroscopy revealed that the divalent cations as Ca²⁺ and Sr²⁺ induce stronger local structural deformations than the monovalent Cs⁺. These structural changes have been also followed by the refined lattice distortions. Magnetic analyses showed that CuSH–1Na presents a very weak ferromagnetic interaction along the Cu²⁺ chains with a nearly vanishing Curie–Weiss temperature. This magnetic coupling is associated with super-super-exchange interactions through Cu–Na–O–Na–Cu paths. Antiferromagnetic coupling, attributed to inter-chains super-super-exchange interactions, competes with the ferromagnetic one and prevails at the lowest temperature.     

Fabrication of buried microfluidic channels with observation windows using femtosecond laser photoablation and parylene-C coating

We developed an advanced method for fabricating microfluidic structures comprising channels and inputs/outputs buried within a silicon wafer based on single level lithography. We etched trenches into a silicon substrate, covered these trenches with parylene-C, and selectively opened their bottoms using femtosecond laser photoablation, forming channels and inputs/outputs by isotropic etching of silicon by xenon difluoride vapors. We subsequently sealed the channels with a second parylene-C layer. Unlike in previously published works, this entire process is conducted at ambient temperature to allow for integration with complementary metal oxide semiconductor devices for smart readout electronics. We also demonstrated a method of chip cryo-cleaving with parylene presence that allows for monitoring of the process development. We also created an observation window for in situ visualization inside the opaque silicon substrate by forming a hole in the parylene layer at the silicon backside and with local silicon removal by xenon difluoride vapor etching. We verified the microfluidic chip performance by forming a segmented flow of a fluorescein solution in an oil stream. This proposed technique provides opportunities for forming simple microfluidic systems with buried channels at ambient temperature.     

Robust self-assembly of graphs

Self-assembly is a process in which small building blocks interact autonomously to form larger structures. A recently studied model of self-assembly is the Accretive Graph Assembly Model whereby an edge-weighted graph is assembled one vertex at a time starting from a designated seed vertex. The weight of an edge specifies the magnitude of attraction (positive weight) or repulsion (negative weight) between adjacent vertices. It is feasible to add a vertex to the assembly if the total attraction minus repulsion of the already built neighbors exceeds a certain threshold, called the assembly temperature. This model naturally generalizes the extensively studied Tile Assembly Model. A natural question in graph self-assembly is to determine whether or not there exists a sequence of feasible vertex additions to realize the entire graph. However, even when it is feasible to realize the assembly, not much can be inferred about its likelihood of realization in practice due to the uncontrolled nature of the self-assembly process. Motivated by this, we introduce the robust self-assembly problem where the goal is to determine if every possible sequence of feasible vertex additions leads to the completion of the assembly. We show that the robust self-assembly problem is co-NP-complete even on planar graphs with two distinct edge weights. We then examine the tractability of the robust self-assembly problem on a natural subclass of planar graphs, namely grid graphs. We identify structural conditions that determine whether or not a grid graph can be robustly self-assembled, and give poly-time algorithms to determine this for several interesting cases of the problem. Finally, we also show that the problem of counting the number of feasible orderings that lead to the completion of an assembly is #P-complete.     

Classes of submodular constraints expressible by graph cuts

Submodular constraints play an important role both in theory and practice of valued constraint satisfaction problems (VCSPs). It has previously been shown, using results from the theory of combinatorial optimisation, that instances of VCSPs with submodular constraints can be minimised in polynomial time. However, the general algorithm is of order O(n ⁶) and hence rather impractical. In this paper, by using results from the theory of pseudo-Boolean optimisation, we identify several broad classes of submodular constraints over a Boolean domain which are expressible using binary submodular constraints, and hence can be minimised in cubic time. Furthermore, we describe how our results translate to certain optimisation problems arising in computer vision.     

Analysis of multi-agent activity using petri nets

This paper presents the use of place/transition petri nets (PNs) for the recognition and evaluation of complex multi-agent activities. The PNs were built automatically from the activity templates that are routinely used by experts to encode domain-specific knowledge. The PNs were built in such a way that they encoded the complex temporal relations between the individual activity actions. We extended the original PN formalism to handle the propagation of evidence using net tokens. The evaluation of the spatial and temporal properties of the actions was carried out using trajectory-based action detectors and probabilistic models of the action durations. The presented approach was evaluated using several examples of real basketball activities. The obtained experimental results suggest that this approach can be used to determine the type of activity that a team has performed as well as the stage at which the activity ended.     

Towards interactive simulation in automotive design

One of the important tasks in Mechanical Engineering is to increase the safety of the vehicle and decrease its production costs. This task is typically solved by means of Multiobjective Optimization, which formulates the problem as a mapping from the space of design variables to the space of target criteria and tries to find an optimal region in these multidimensional spaces. Due to high computational costs of numerical simulations, the sampling of this mapping is usually very sparse and scattered. Combining design of experiments methods, metamodeling, new interpolation schemes and innovative graphics methods, we enable the user to interact with simulation parameters, optimization criteria, and come to a new interpolated crash result within seconds. We denote this approach as Simulated Reality, a new concept for the interplay between simulation, optimization and interactive visualization. In this paper we show the application of Simulated Reality for solution of real life car design optimization problems.