ZnO thin film surface acoustic wave based lab-on-a-chip

Lab-on-a-chip (LOC) is one of the most important microsystem applications with promise for use in microanalysis, drug development, diagnosis of illness and diseases etc. LOC typically consists of two main components: microfluidics and sensors. Integration of microfluidics and sensors on a single chip can greatly enhance the efficiency of biochemical reactions and the sensitivity of detection, increase the reaction/detection speed, and reduce the potential cross-contamination, fabrication time and cost etc. However, the mechanisms generally used for microfluidics and sensors are different, making the integration of the two main components complicated and increases the cost of the systems. A lab-on-a-chip system based on a single surface acoustic wave (SAW) actuation mechanism is proposed. SAW devices were fabricated on nanocrystalline ZnO thin films deposited on Si substrates using sputtering. Coupling of acoustic waves into a liquid induces acoustic streaming and motion of droplets. A streaming velocity up to ∼ 5cm/s and droplet pumping speeds of ∼lcm/s were obtained. It was also found that a higher order mode wave, the Sezawa wave is more effective in streaming and transportation of microdroplets. The ZnO SAW sensor has been used for prostate antigen/antibody biorecognition systems, demonstrated the feasibility of using a single actuation mechanism for lab-on-a-chip applications. © 2010 Materials Research Society.

Local hydrogen reactions of H*2 in a-Si:H

Hydrogen rearrangements at the H*2 complex are used as a model of low energy, local transitions in the two-hydrogen density of states of hydrogenated amorphous silicon (a-Si:H). These are used to account for the low activation energy motion of H observed by nuclear magnetic resonance, the low energy defect annealing of defects formed by bias stress in thin film transistors, and the elimination of hydrogen from the growth zone during the low temperature plasma deposition of a-Si:H. © 1998 Elsevier Science B.V. All rights reserved.

Organic reactions in supercritical fluids: Continuous, selective and green

Supercritical fluids (SCFs) offer a wide range of opportunities as media for chemical reactions and supercritical CO2, ScCO2, is becoming increasingly important as a benign replacement for more toxic solvents.1 High pressure reactions, however, are more capital intensive than conventional low pressure processes. Therefore, supercritical fluids will only gain widespread acceptance in those areas where the fluids give real chemical advantages as well as environmental benefits. This lecture gives a brief account of the use of flow reactors for continuous reactions in supercritical fluids, particularly those of interest for the manufacture of fine chemicals.

Evaluating boundary dependent errors in QM/MM simulations.

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations provide a powerful tool for studying chemical reactions, especially in complex biochemical systems. In most works to date, the quantum region is kept fixed throughout the simulation and is defined in an ad hoc way based on chemical intuition and available computational resources. The simulation errors associated with a given choice of the quantum region are, however, rarely assessed in a systematic manner. Here we study the dependence of two relevant quantities on the QM region size: the force error at the center of the QM region and the free energy of a proton transfer reaction. Taking lysozyme as our model system, we find that in an apolar region the average force error rapidly decreases with increasing QM region size. In contrast, the average force error at the polar active site is considerably higher, exhibits large oscillations and decreases more slowly, and may not fall below acceptable limits even for a quantum region radius of 9.0 A. Although computation of free energies could only be afforded until 6.0 A, results were found to change considerably within these limits. These errors demonstrate that the results of QM/MM calculations are heavily affected by the definition of the QM region (not only its size), and a convergence test is proposed to be a part of setting up QM/MM simulations.

Validation of a lattice Boltzmann model for gas-solid reactions with experiments

A lattice Boltzmann method is used to model gas-solid reactions where the composition of both the gas and solid phase changes with time, while the boundary between phases remains fixed. The flow of the bulk gas phase is treated using a multiple relaxation time MRT D3Q19 model; the dilute reactant is treated as a passive scalar using a single relaxation time BGK D3Q7 model with distinct inter- and intraparticle diffusivities. A first-order reaction is incorporated by modifying the method of Sullivan et al. [13] to include the conversion of a solid reactant. The detailed computational model is able to capture the multiscale physics encountered in reactor systems. Specifically, the model reproduced steady state analytical solutions for the reaction of a porous catalyst sphere (pore scale) and empirical solutions for mass transfer to the surface of a sphere at Re=10 (particle scale). Excellent quantitative agreement between the model and experiments for the transient reduction of a single, porous sphere of Fe 2O 3 to Fe 3O 4 in CO at 1023K and 10 5Pa is demonstrated. Model solutions for the reduction of a packed bed of Fe 2O 3 (reactor scale) at identical conditions approached those of experiments after 25 s, but required prohibitively long processor times. The presented lattice Boltzmann model resolved successfully mass transport at the pore, particle and reactor scales and highlights the relevance of LB methods for modelling convection, diffusion and reaction physics. © 2012 Elsevier Inc.

Topologically invariant reaction coordinates for simulating multistate chemical reactions.

Evaluating free energy profiles of chemical reactions in complex environments such as solvents and enzymes requires extensive sampling, which is usually performed by potential of mean force (PMF) techniques. The reliability of the sampling depends not only on the applied PMF method but also the reaction coordinate space within the dynamics is biased. In contrast to simple geometrical collective variables that depend only on the positions of the atomic coordinates of the reactants, the E(gap) reaction coordinate (the energy difference obtained by evaluating a suitable force field using reactant and product state topologies) has the unique property that it is able to take environmental effects into account leading to better convergence, a more faithful description of the transition state ensemble and therefore more accurate free energy profiles. However, E(gap) requires predefined topologies and is therefore inapplicable for multistate reactions, in which the barrier between the chemically equivalent topologies is comparable to the reaction activation barrier, because undesired "side reactions" occur. In this article, we introduce a new energy-based collective variable by generalizing the E(gap) reaction coordinate such that it becomes invariant to equivalent topologies and show that it yields more well behaved free energy profiles than simpler geometrical reaction coordinates.