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Steady state equivalence among autocatalytic peroxidase-oxidase reactions

Peroxidase-oxidase is an enzymatic reaction that can exhibit dynamical scenarios such as bistability, sustained oscillations, and Shilnikov chaos. In this work, we apply the chemical reaction network theory approach to find kinetic constants such that the associated mass action kinetics ordinary differential equations induced by three...

Thu Dec 8, 2016 18:48
Single-chain-in-mean-field simulations of weak polyelectrolyte brushes

Structural properties of brushes which are composed of weak acidic and basic polyelectrolytes are studied in the framework of a particle-based approach that implicitly accounts for the solvent quality. Using a semi-grandcanonical partition function in the framework of the Single-Chain-in-Mean-Field (SCMF) algorithm, the weak polyelectrolyte is conceived...

Thu Dec 8, 2016 18:48
Water dynamics in rigid ionomer networks

The dynamics of water within ionic polymer networks formed by sulfonated poly(phenylene) (SPP), as revealed by quasi-elastic neutron scattering (QENS), is presented. These polymers are distinguished from other ionic macromolecules by their rigidity and therefore in their network structure. QENS measurements as a function of temperature as the fraction...

Thu Dec 8, 2016 18:48
A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3

SmCoO3 is a perovskite material that has gained attention as a potential substitute for La1−xSrxMnO3−d as a solid oxide fuel cell cathode. However, a number of properties have remained unknown due to the complexity of the material. For example, we know from experimental evidence that this perovskite exists in two different crystal structures,...

Thu Dec 8, 2016 18:48
Phase behavior of decorated soft disks in two dimensions

Molecular dynamics simulations are used to investigate the phase behavior of disks decorated with small ligands in two-dimensional films. We consider disks with four ligands, which are fixed at vertices of a square or slide over the circle delimiting the core. For selected model systems, phase diagrams are evaluated and discussed. We show that ligand...

Thu Dec 8, 2016 18:48
Thermopower of molecular junctions: Tunneling to hopping crossover in DNA

We study the electrical conductance G and the thermopower S of single-molecule junctions and reveal signatures of different transport mechanisms: off-resonant tunneling, on-resonant coherent (ballistic) motion, and multi-step hopping. These mechanisms are identified by studying the behavior of G and S while varying molecular length...

Thu Dec 8, 2016 18:48

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