Ultrasonic propagation in slurries

Experimental measurements have been made of the ultrasonic velocity and attenuation in some simple suspensions of, mainly, silicon carbide in water and in ethylene glycol. These are compared with theoretical predictions based on a novel hydrodynamic model. Predicted ultrasonic velocities are in excellent agreement with the measured values. Predicted and measured ultrasonic attenuations do not agree as well. However, the suspensions give rise to excess attenuations rising to a few hundred nepers per metre and special experimental techniques were needed to measure ultrasonic properties. To predict attenuations to within, say, 20% for mixtures such as these is a major achievement.     

Preparation of composite latex particles by engulfment

It can be predicted that, provided the interfacial energies are well chosen for two individual particles, then it is possible to engulf one particle into the other. This has now been achieved experimentally using poly-[butylmethacrylate] particles as the host material and poly-[styrene] particles for engulfment. Initially, anionic poly-[styrene] particles were heterocoagulated onto electrosterically stabilised cationic particles of poly-[butylmethacrylate]. Then on heating the heterocoagulated units above the glass transition temperature of the latter engulfment occurred.     

Generalised bargaining sets for cooperative games

Although theM ₁ -bargaining set for games with side payments is known to exist, it frequently contains payoffs which are highly inequitable. For this reason the more restrictedM ₂-bargaining set is of interest. SinceM ₂ is not known to exist in general, this paper introduces anM _*-bargaining set, contained inM ₁ and containingM ₂, and presents an existence theorem. For the class of symmetric, simple games with decreasing returns, theM ₂ -bargaining set is shown to exist, and a fairly severe restriction on payoffs satisfyingM ₂ -stability is obtained.     

Organic bonding to silicon via a carbonyl group: new insights from atomic-scale images

The ability to covalently attach organic molecules to semiconductor surfaces in a controllable and selective manner is currently receiving much attention due to the potential for creating hybrid silicon-organic molecular-electronic devices. Here we use scanning tunneling microscopy (STM) and density functional theory calculations to study the adsorption of a simple ketone [acetone; (CH(3))(2)CO] to the silicon (001) surface. We show both bias and time-dependent STM images and their agreement with total energy DFT calculations, simulated STM images, and published spectroscopic data. We investigate the stability of the resulting adsorbate structures with respect to temperature and applied STM tip bias and current. We demonstrate the ability to convert from the kinetically favored single-dimer alpha-H cleavage adsorbate structure to thermodynamically favored bridge-bonded adsorbate structures. This can be performed for the entire surface using a thermal anneal or, for individual molecules, using the highly confined electron beam of the STM tip. We propose the use of the carbonyl functional group to tether organic molecules to silicon may lead to increased stability of the adsorbates with respect to current-voltage characterization. This has important implications for the creation of robust single-molecule devices.     

Discontinuous molecular dynamics for semiflexible and rigid bodies

A general framework for performing event-driven simulations of systems with semiflexible or rigid bodies interacting under impulsive forces is outlined. The method consists of specifying a means of computing the free evolution of constrained motion, evaluating the times at which interactions occur, and determining the consequences of interactions on subsequent motion. Algorithms for computing the times of interaction events and carrying out efficient event-driven simulations are discussed. The semiflexible case and the rigid case differ qualitatively in that the free motion of a rigid body can be computed analytically and need not be integrated numerically.     

Spinodal decomposition in a model colloid-polymer mixture in microgravity

We study phase separation in a deeply quenched colloid-polymer mixture in microgravity on the International Space Station using small-angle light scattering and direct imaging. We observe a clear crossover from early-stage spinodal decomposition to late-stage, interfacial-tension-driven coarsening. Data acquired over 5 orders of magnitude in time show more than 3 orders of magnitude increase in domain size, following nearly the same evolution as that in binary liquid mixtures. The late-stage growth approaches the expected linear growth rate quite slowly.     

Inhibition of the histone demethylase JMJD2E by 3-substituted pyridine 2,4-dicarboxylates

Based on structural analysis of the human 2-oxoglutarate (2OG) dependent JMJD2 histone N(ε)-methyl lysyl demethylase family, 3-substituted pyridine 2,4-dicarboxylic acids were identified as potential inhibitors with possible selectivity over other human 2OG oxygenases. Microwave-assisted palladium-catalysed cross coupling methodology was developed to install a diverse set of substituents on the sterically demanding C-3 position of a pyridine 2,4-dicarboxylate scaffold. The subsequently prepared di-acids were tested for in vitro inhibition of the histone demethylase JMJD2E and another human 2OG oxygenase, prolyl-hydroxylase domain isoform 2 (PHD2, EGLN1). A subset of substitution patterns yielded inhibitors with selectivity for JMJD2E over PHD2, demonstrating that structure-based inhibitor design can enable selective inhibition of histone demethylases over related human 2OG oxygenases.     

Simulation of tethered oligomers in nanochannels using multi-particle collision dynamics

The effect of a high Reynold's number, pressure-driven flow of a compressible gas on the conformation of an oligomer tethered to the wall of a square channel is studied under both ideal solvent and poor solvent conditions using a hybrid multiparticle collision dynamics and molecular dynamics algorithm. Unlike previous studies, the flow field contains an elongational component in addition to a shear component as well as fluid slip near the walls and results in a Schmidt number for the polymer beads that is less than unity. In both solvent regimes the oligomer is found to extend in the direction of flow. Under the ideal solvent conditions, torsional twisting of the chain and aperiodic cyclical dynamics are observed for the end of the oligomer. Under poor solvent conditions, a metastable helix forms in the end of the chain despite the lack of any attractive potential between beads in the oligomeric chain. The formation of the helix is postulated to be the result of a solvent induced chain collapse that has been confined to a single dimension by a strong flow field.