Solvent effects on the n-->pi* electronic transition in formaldehyde: a combined coupled cluster/molecular dynamics study

We present a study of the blueshift of the n-->pi* electronic transition in formaldehyde in aqueous solution using a combined coupled cluster/molecular mechanics model including mutual polarization effects in the Hamiltonian. In addition, we report ground and excited state dipole moments. Configurations are generated from molecular dynamics simulations with two different force fields, one with and one without an explicit polarization contribution. A statistical analysis using 1200 configurations is presented. Effects of explicit polarization contributions are found to be significant. It is found that the main difference in the effects on the excitation energies arises from the fact that the two force fields result in different liquid structures, and thus a different set of configurations is generated for the coupled cluster/molecular mechanics calculations.     

Microfluidic capturing-dynamics of paramagnetic bead suspensions

We study theoretically the capturing of paramagnetic beads by a magnetic field gradient in a microfluidic channel treating the beads as a continuum. Bead motion is affected by both fluidic and magnetic forces. The transfer of momentum from beads to the fluid creates an effective bead-bead interaction that greatly aids capturing. We demonstrate that for a given inlet flow speed a critical density of beads exists above which complete capturing takes place.     

Electro-hydrodynamic propulsion of counter-rotating Pickering drops

Insulating particles or drops suspended in carrier liquids may start to rotate with a constant frequency when subjected to a uniform DC electric field. This is known as the Quincke rotation electro-hydrodynamic instability. A single isolated rotating particle exhibit no translational motion at low Reynolds number, however interacting rotating particles may move relative to one another. Here we present a simple system consisting of two interacting and deformable Quincke rotating particle covered drops, i.e. deformable Pickering drops. The drops attract one another and spontaneously form a counter-rotating pair that exhibits electro-hydrodynamic driven propulsion at low Reynolds number flow.     

Experimental investigation of wake evolution behind a couple of flat discs in a hydrochannel

The decay of a far wake and its turbulent fluctuations behind two thin discs of the same diameter D, oriented normal to the incident flow, have been studied using the Particle Image Velocimetry (PIV). The experimental study was carried out in a water flume (Re ≈ 2·10⁵) with varying distances between the discs (L _х = 4–8D) and their axes shift relative to each other (0, 0.5D and 1D). It is found that the velocity deficit behind two discs depends weakly on L _x , and at L _х > 40D, it becomes indistinguishable from the level of turbulent fluctuations of the incident flow. It is found that the decay of the average velocity deficit and its turbulent fluctuations in a wake of a tandem of discs can be described by the same analytical dependence with exponent–2/3 as for the wake decay of a single disc. However, at the same distance downstream, the value of deficit behind two discs is substantially higher than the corresponding value behind a single disc. Velocity fluctuations in a far wake behind a pair of discs depend weakly on longitudinal dimension L _x , but at the same time, in contrast to the velocity deficit, their level does not differ significantly from the level of fluctuations behind a single disc.     

Ethanol Production from Wet-Exploded Wheat Straw Hydrolysate by Thermophilic Anaerobic Bacterium Thermoanaerobacter BG1L1 in a Continuous Immobilized Reactor

Thermophilic ethanol fermentation of wet-exploded wheat straw hydrolysate was investigated in a continuous immobilized reactor system. The experiments were carried out in a lab-scale fluidized bed reactor (FBR) at 70°C. Undetoxified wheat straw hydrolysate was used (3–12% dry matter), corresponding to sugar mixtures of glucose and xylose ranging from 12 to 41 g/l. The organism, thermophilic anaerobic bacterium Thermoanaerobacter BG1L1, exhibited significant resistance to high levels of acetic acid (up to 10 g/l) and other metabolic inhibitors present in the hydrolysate. Although the hydrolysate was not detoxified, ethanol yield in a range of 0.39–0.42 g/g was obtained. Overall, sugar efficiency to ethanol was 68–76%. The reactor was operated continuously for approximately 143 days, and no contamination was seen without the use of any agent for preventing bacterial infections. The tested microorganism has considerable potential to be a novel candidate for lignocellulose bioconversion into ethanol. The work reported here also demonstrates that the use of FBR configuration might be a viable approach for thermophilic anaerobic ethanol fermentation.     

The nonlinear optical coefficient,phasematching, and optical damage in the chalcopyrite AgGaSe2

We have made a direct measurement of the absolute nonlinear coefficient for AgGaSe₂ by phasematched second harmonic generation. The measured value is d₃₆ = (3.24 ± 0.50) × 10^?11 m/V. For CO and Co₂ lasers the observed phasematching angles for second harmonic generation and frequency mixing are within one degree of the values calculated by fitting the reported index of refraction data to Sellmeier equations. At 1.06 μm the optical damage threshold depends on the number of incident laser pulses. For 1000 pulses damage occurs at 11 MW/cm². The samples were cut from crack-free single crystal boules with absorption coefficient smaller than 0.1 cm^? at 10.6 μm.