New electronic device for driving surface acoustic wave actuators

Surface acoustic wave (SAW) actuators are driven by a high frequency signal. The frequency range for an ideal SAW-generation is usually very narrow banded and may shift depending on various environmental conditions. We present a new electronic device which self-aligns to the optimal excitation frequency within a wide range. Any kind of SAW-actuator can be used. The device continuously scans a certain frequency range and characterizes the SAW-component. The ideal excitation frequency is then determined and used to drive the SAW-device. In case of changes like loading conditions or temperature variations the device automatically readjusts to the optimal frequency and prevents possible damage of the device or actuator in case of an error. © 2009

New electronic device for driving surface acoustic wave actuators

Surface acoustic wave (SAW) actuators are driven by a high frequency signal. The frequency range for an ideal SAW-generation is usually very narrow banded and may shift depending on various environmental conditions. We present a new electronic device which self-aligns to the optimal excitation frequency within a wide range. Any kind of SAW-actuator can be used. The device continuously scans a certain frequency range and characterizes the SAW-component. The ideal excitation frequency is then determined and used to drive the SAW-device. In case of changes like loading conditions or temperature variations the device automatically readjusts to the optimal frequency and prevents possible damage of the device or actuator in case of an error. © 2009

Collective exchange processes reveal an active site proton cage in bacteriorhodopsin

Proton translocation across membranes is vital to all kingdoms of life. Mechanistically, it relies on characteristic proton flows and modifications of hydrogen bonding patterns, termed protonation dynamics, which can be directly observed by fast magic angle spinning (MAS) NMR. Here, we demonstrate that reversible proton displacement in the active site of bacteriorhodopsin already takes place in its equilibrated dark-state, providing new information on the underlying hydrogen exchange processes. In particular, MAS NMR reveals proton exchange at D85 and the retinal Schiff base, suggesting a tautomeric equilibrium and thus partial ionization of D85. We provide evidence for a proton cage and detect a preformed proton path between D85 and the proton shuttle R82. The protons at D96 and D85 exchange with water, in line with ab initio molecular dynamics simulations. We propose that retinal isomerization makes the observed proton exchange processes irreversible and delivers a proton towards the extracellular release site

Pair-Reaction Dynamics in Water: Competition of Memory, Potential Shape, and Inertial Effects

When described by a one-dimensional reaction coordinate, pair-reaction rates in a solvent depend, in addition to the potential barrier height and the friction coefficient, on the potential shape, the effective mass, and the friction relaxation spectrum, but a rate theory that accurately accounts for all of these effects does not exist. After a review of classical reaction-rate theories, we show how to extract all parameters of the generalized Langevin equation (GLE) and, in particular, the friction memory function from molecular dynamics (MD) simulations of two prototypical pair reactions in water, the dissociation of NaCl and of two methane molecules. The memory exhibits multiple time scales and, for NaCl, pronounced oscillatory components. Simulations of the GLE by Markovian embedding techniques accurately reproduce the pair-reaction kinetics from MD simulations without any fitting parameters, which confirms the accuracy of the approximative form of the GLE and of the parameter extraction techniques. By modification of the GLE parameters, we investigate the relative importance of memory, mass, and potential shape effects. Neglect of memory slows down NaCl and methane dissociation by roughly a factor of 2; neglect of mass accelerates reactions by a similar factor, and the harmonic approximation of the potential shape gives rise to slight acceleration. This partial error cancellation explains why Kramers’ theory, which neglects memory effects and treats the potential shape in harmonic approximation, describes reaction rates better than more sophisticated theories. In essence, all three effects, friction memory, inertia, and the potential shape nonharmonicity, are important to quantitatively describe pair-reaction kinetics in water

Complex loading and simulation of acoustic thickness shear mode resonator

During the last decades thickness shear mode resonators (TSM, QCM) have been object of comprehensive research. Many approaches were made to describe the behavior and physical effects when loaded. We present a physical model that describes the TSM in the full frequency range, including overtones for a large variety of loadings (e.g. gases, liquids or solid materials). By using an automated curve fit algorithm, absolute values for the loaded material (e.g. thickness, viscosity) can be extracted. The model has been validated with a large number of experiments including liquids with complex viscosities, biomolecule interactions, electrochemisty or vacuum deposition techniques. Additionally, the appearance of layer resonances have been predicted and verified. Layer resonances are remarkable because they appear at even-numbered overtones, which have been considered to be impossible

Barrier-crossing times for different non-Markovian friction in well and barrier: A numerical study

We introduce a generalized Langevin model system for different non-Markovian effects in the well and barrier regions of a potential, and use it to numerically study the barrier-crossing time. In the appropriate limits, our model interpolates between the theoretical barrier-crossing-time predictions by Grote and Hynes (GH), as well as by Pollak et al., which for a single barrier memory time can differ by several orders of magnitude. Our model furthermore allows one to test an analytic rate theory for space-inhomogeneous memory, which disagrees with our numerical results in the long well-memory regime. In this regime, we find that short barrier memory decreases the barrier-crossing time as compared to long barrier memory. This is in contrast with the short well-memory regime, where both our numerical results and the GH theory predict an acceleration of the barrier crossing time with increasing barrier memory time. Both effects, the “Markovian-barrier acceleration” and GH “non-Markovian-barrier acceleration,” can be understood from a committor analysis. Our model combines finite relaxation times of orthogonal degrees of freedom with a space-inhomogeneous coupling to such degrees and represents a step towards more realistic modeling of reaction coordinates

Butane dihedral angle dynamics in water is dominated by internal friction

The dihedral dynamics of butane in water is known to be rather insensitive to the water viscosity; possible explanations for this involve inertial effects or Kramers’ turnover, the finite memory time of friction, and the presence of so-called internal friction. To disentangle these factors, we introduce a method to directly extract the friction memory function from unconstrained simulations in the presence of an arbitrary free-energy landscape. By analysis of the dihedral friction in butane for varying water viscosity, we demonstrate the existence of an internal friction contribution that does not scale linearly with water viscosity. At normal water viscosity, the internal friction turns out to be eight times larger than the solvent friction and thus completely dominates the effective friction. By comparison with simulations of a constrained butane molecule that has the dihedral as the only degree of freedom, we show that internal friction comes from the six additional degrees of freedom in unconstrained butane that are orthogonal to the dihedral angle reaction coordinate. While the insensitivity of butane’s dihedral dynamics to water viscosity is solely due to the presence of internal friction, inertial effects nevertheless crucially influence the resultant transition rates. In contrast, non-Markovian effects due to the finite memory time are present but do not significantly influence the dihedral barrier-crossing rate of butane. These results not only settle the character of dihedral dynamics in small solvated molecular systems such as butane, they also have important implications for the folding of polymers and proteins

Force Response of Polypeptide Chains from Water-Explicit MD Simulations

Using molecular dynamics simulations in explicit water, the force–extension relations for the five homopeptides polyglycine, polyalanine, polyasparagine, poly(glutamic acid), and polylysine are investigated. From simulations in the low-force regime the Kuhn length is determined, from simulations in the high-force regime the equilibrium contour length and the linear and nonlinear stretching moduli, which agree well with quantum-chemical density-functional theory calculations, are determined. All these parameters vary considerably between the different polypeptides. The augmented inhomogeneous partially freely rotating chain (iPFRC) model, which accounts for side-chain interactions and restricted dihedral rotation, is demonstrated to describe the simulated force–extension relations very well. We present a quantitative comparison between published experimental single-molecule force–extension curves for different polypeptides with simulation and model predictions. The thermodynamic stretching properties of polypeptides are investigated by decomposition of the stretching free energy into energetic and entropic contributions

Compact SAW aerosol generator

In this work, we discuss and demonstrate the principle features of surface acoustic wave (SAW) aerosol generation, based on the properties of the fluid supply, the acoustic wave field and the acoustowetting phenomena. Furthermore, we demonstrate a compact SAW-based aerosol generator amenable to mass production fabricated using simple techniques including photolithography, computerized numerical control (CNC) milling and printed circuit board (PCB) manufacturing. Using this device, we present comprehensive experimental results exploring the complexity of the acoustic atomization process and the influence of fluid supply position and geometry, SAW power and fluid flow rate on the device functionality. These factors in turn influence the droplet size distribution, measured here, that is important for applications including liquid chromatography, pulmonary therapies, thin film deposition and olfactory displays

Time-Dependent Friction Effects on Vibrational Infrared Frequencies and Line Shapes of Liquid Water

From ab initio simulations of liquid water, the time-dependent friction functions and time-averaged nonlinear effective bond potentials for the OH stretch and HOH bend vibrations are extracted. The obtained friction exhibits not only adiabatic contributions at and below the vibrational time scales but also much slower nonadiabatic contributions, reflecting homogeneous and inhomogeneous line broadening mechanisms, respectively. Intermolecular interactions in liquid water soften both stretch and bend potentials compared to the gas phase, which by itself would lead to a red-shift of the corresponding vibrational bands. In contrast, nonadiabatic friction contributions cause a spectral blue shift. For the stretch mode, the potential effect dominates, and thus, a significant red shift when going from gas to the liquid phase results. For the bend mode, potential and nonadiabatic friction effects are of comparable magnitude, so that a slight blue shift results, in agreement with well-known but puzzling experimental findings. The observed line broadening is shown to be roughly equally caused by adiabatic and nonadiabatic friction contributions for both the stretch and bend modes in liquid water. Thus, the quantitative analysis of the time-dependent friction that acts on vibrational modes in liquids advances the understanding of infrared vibrational frequencies and line shapes