We discuss three examples of bimolecular mass-action systems with species, due to Feinberg, Berner, Heinrich, and Wilhelm. Each system has a unique positive equilibrium which is unstable for certain rate constants then exhibits stable limit cycles, but no chaotic behaviour. For some in the Feinberg--Berner system, equilibrium, an unstabe cycle, cycle coexist. All networks are minimal sense. By ...

© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinh wileyonlinelibrary.com While recent reports have established signifi cant miscibility in polymer:fullerene blends used in organic solar cells, little is actually known about why polymers and fullerenes mix and how their mixing can be controlled. Here, X-ray diffraction (XRD), differential scanning calorimetry (DSC), and molecular simulations are us...

We investigated the initial chemical reactions of BCHMX [cis1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole] with the following procedure. First we used density functional theory molecular dynamics simulations (DFT-MD) on the periodic crystal to discover the initial reaction steps. This allowed us to determine the most important reactions through DFT-MD simulations at high temperatures. The...

Polymer:fullerene blends have been widely studied as an inexpensive alternative to traditional silicon solar cells. Some polymer:fullerene blends, such as blends of poly(2,5bis(3-tetradecylthiophen-2-yl)thieno[3,2-b]thiophene (pBTTT) with phenyl-c71-butyric acid methyl ester (PC71BM), form bimolecular crystals due to fullerene intercalation between the polymer side chains. Here we present the d...

A key challenge for organic electronics research is to develop device models that correctly account for the structural and energetic disorder typically present in such materials. In this paper we report an approach to analyze the electrical performance of an organic electronic device based upon charge extraction measurements of charge densities and transient optoelectronic measurements of charg...

The kinetics of depletion of ground-state Ti(a3F) and excited-state Ti(a5F) upon interactions with NO, 02, NzO, and N2 are studied in a fast-flow reactor at a He pressure of 0.70 Torr. The technique is analogous to one introduced previously (J. Phys. Chem. 1989, 93, 1576) to study reaction of Ti(a3F) with NO, 0 2 , and N2O and uses a direct current discharge source to product Ti atoms and laser...

We have studied the ATP-induced allosteric structural transition of GroEL using small angle X-ray scattering and fluorescence spectroscopy in combination with a stopped-flow technique. With X-ray scattering one can clearly distinguish the three allosteric states of GroEL, and the kinetics of the transition of GroEL induced by 85 microM ATP have been observed directly by stopped-flow X-ray scatt...

Expressions for a K-adiabatic master equation for a bimolecular recombination rate constant krec are derived for a bimolecular reaction forming a complex with a single well or complexes with multiple well, where K is the component of the total angular momentum along the axis of least moment of inertia of the recombination product. The K-active master equation is also considered. The exact analy...

This thesis reports the results of experiments investigating the reactivity of gas phase dications in collisions with neutral molecules at collision energies between leV and 14 eV in the laboratory frame using crossed beam techniques. Product ion intensities are measured using time of flight mass spectrometry and integral reaction cross sections are extracted from raw data for the various react...

Mechanisms of bimolecular chemical reactions in solution are amenable to study on picosecond timescales, both by transient absorption spectroscopy and by computer simulation. The dynamics of exothermic reactions of CN radicals and of Cl and F atoms with organic solutes in commonly used solvents are contrasted with the corresponding dynamics in the gas phase. Many characteristics of the gas-phas...