Studies On Hydrogen Bonds: Part IV. Proposed Working Criteria for Assessing Qualitative Strength of Hydrogen Bonds

The data obtained in the earlier parts of this series for the donor and acceptor end parameters of N-H. O and O-H. O hydrogen bonds have been utilised to obtain a qualitative working criterion to classify the hydrogen bonds into three categories: "very good" (VG), "moderately good" (MG) and weak (W). The general distribution curves for all the four parameters are found to be nearly of the Gaussian type. Assuming that the VG hydrogen bonds lie between 0 and ± la, MG hydrogen bonds between ± 1 and ± 2, W hydrogen bonds beyond ± 2 (where is the standard deviation), suitable cut-off limits for classifying the hydrogen bonds in the three categories have been derived. These limits are used to get VG and MG ranges for the four parameters 1 and θ (at the donor end) and ± and ± (at the acceptor end). The qualitative strength of a hydrogen bond is decided by the cumulative application of the criteria to all the four parameters. The criterion has been further applied to some practical examples in conformational studies such as α-helix and can be used for obtaining suitable location of hydrogen atoms to form good hydrogen bonds. An empirical approach to the energy of hydrogen bonds in the three categories has also been presented.

A probabilistic approach to the problem of electron localization in disordered systems and sharpness of the mobility edge

By applying the theory of the asymptotic distribution of extremes and a certain stability criterion to the question of the domain of convergence in the probability sense, of the renormalized perturbation expansion (RPE) for the site self-energy in a cellularly disordered system, an expression has been obtained in closed form for the probability of nonconvergence of the RPE on the real-energy axis. Hence, the intrinsic mobility mu (E) as a function of the carrier energy E is deduced to be given by mu (E)= mu 0exp(-exp( mod E mod -Ec) Delta ), where Ec is a nominal 'mobility edge' and Delta is the width of the random site-energy distribution. Thus mobility falls off sharply but continuously for mod E mod >Ec, in contradistinction with the notion of an abrupt 'mobility edge' proposed by Cohen et al. and Mott. Also, the calculated electrical conductivity shows a temperature dependence in qualitative agreement with experiments on disordered semiconductors.

On the definition of a small orifice

An attempt is made to draw a line of demarcation between small orifices and large orifices. It is proposed that an orifice can be considered 'small' if the discharge through it calculated on the small-orifice assumption differs from the exact discharge by less than half of one per cent. Using this criterion, it is shown that a circular or elliptic orifice can be deemed 'small' as long as the ratio of the depth of the orifice to the head causing the flow (measured from the center of the orifice to the liquid surface) is less than 0.8; a rectangular orifice can be deemed 'small' if the ratio is less than 0.7. A correction factor is suggested for the coefficient of discharge to account for the deviation from the exact discharge.

Random vibration of a second order non-linear elastic system

A method is presented for obtaining, approximately, the response covariance and probability distribution of a non-linear oscillator under a Gaussian excitation. The method has similarities with the hierarchy closure and the equivalent linearization approaches, but is different. A Gaussianization technique is used to arrive at the output autocorrelation and the input-output cross-correlation. This along with an energy equivalence criterion is used to estimate the response distribution function. The method is applicable in both the transient and steady state response analysis under either stationary or non-stationary excitations. Good comparison has been observed between the predicted and the exact steady state probability distribution of a Duffing oscillator under a white noise input.

Lower Bound Limit Analysis of Rectangular Slabs

A general method for the development of valid lower bound solutions to uniformly distributed and orthotropically reinforced rectangular concrete slabs obeying normal moment criterion is described. General expressions for moment field have been obtained for nine cases of slabs having all combinations of simply supported and clamped-edge conditions. The lower bound collapse loads have been compared with the upper bound values obtained by the yield line theory. The paper also focuses attention to the need for the development of valid upper bound solutions with the satisfaction of kinematical admissibility and the flow rules associated with the normal moment criterion.

Queuing Models for Estimating Aircraft Fleet Availability

The availability of a small fleet of aircraft in a flying-base, repair-depot combination is modeled and studied. First, a deterministic flow model relates parameters of interest and represents the state-of-the art in the planning of such systems. Second, a cyclic queue model shows the effect of the principal uncertainties in operation and repair and shows the consequent decrease in the availability of aircraft at the flying-base. Several options such as increasing fleet size, investments in additional repair facilities, or building reliability and maintainability into the individual aircraft during its life-cycle are open for increasing the availability. A life-cycle cost criterion brings out some of these features. Numerical results confirm Rose's prediction that there exists a minimal cost combination of end products and repair-depot capability to achieve a prescribed operational availability.

Impulse Voltage Breakdown Characteristics of Point-Plane Gaps at Low Pressures

Practical applications of vacuum as an insulator necessitated determining the low-pressure breakdown characteristics of long gap lengths of a point-plane electrode system. The breakdown voltage has been found to vary as the square root of the gap length. Further, with the point electrode as the anode, the values of the breakdown voltages obtained have been found to be larger than those obtained with a plane-parallel electrode system at a corresponding gap length. By applying the theory of the anode heating mechanism as the cause for breakdown, the results have been justified, and by utilizing a field efficiency factor which is the ratio of the average to maximum field, an empirical criterion has been developed. This criterion helps in calculating the breakdown voltage of a nonuniform gap system by the knowledge of the breakdown voltage of a plane-parallel electrode system.

On the positivity and stability of non-stationary systems

The positivity of operators in Hilbert spaces is an important concept finding wide application in various branches of Mathematical System Theory. A frequency- domain condition that ensures the positivity of time-varying operators in L2 with a state-space description, is derived in this paper by using certain newly developed inequalities concerning the input-state relation of such operators. As an interesting application of these results, an L2 stability criterion for time-varying feedback systems consisting of a finite-sector non-linearity is also developed.

Significance of Branching Angles in Streamer Discharges

The phenomenon of branching at specific angles in streamer breakdown studies is found to be more universal than was ever thought. The angles measured in the breakdown of gases show that the coefficient of field distortion, K, lies in the range from 1 to less than 0.1. The values of K, so obtained agree well with those envisaged in the criterion of the streamer mechanism. It is hoped that branching angles observed in various types of breakdown may, possibly, be explained similarly.

The effect of suction on boundary layer for rotating flows with or without magnetic field

The effect of suction on the steady laminar incompressible boundarylayer flow for a stationary infinite disc with or without magnetic field, when the fluid at a large distance from the surface of the disc undergoes a solid body rotation, has been studied. The governing coupled nonlinear equations have been solved numerically using the shooting method with least square convergence criterion. It has been found that suction tends to reduce the velocity overshoot and damp the oscillation.

On the stability of a nonlinear system with periodic coefficients

A quasi-geometric stability criterion for feedback systems with a linear time invariant forward block and a periodically time varying nonlinear gain in the feedback loop is developed.

The hydrogen bond: a molecular beam microwave spectroscopist's view with a universal appeal

In this manuscript, we propose a criterion for a weakly bound complex formed in a supersonic beam to be characterized as a `hydrogen bonded complex'. For a `hydrogen bonded complex', the zero point energy along any large amplitude vibrational coordinate that destroys the orientational preference for the hydrogen bond should be significantly below the barrier along that coordinate so that there is at least one bound level. These are vibrational modes that do not lead to the breakdown of the complex as a whole. If the zero point level is higher than the barrier, the `hydrogen bond' would not be able to stabilize the orientation which favors it and it is no longer sensible to characterize a complex as hydrogen bonded. Four complexes, Ar-2-H2O, Ar-2-H2S, C2H4-H2O and C2H4-H2S, were chosen for investigations. Zero point energies and barriers for large amplitude motions were calculated at a reasonable level of calculation, MP2(full)/aug-cc-pVTZ, for all these complexes. Atoms in molecules (AIM) theoretical analyses of these complexes were carried out as well. All these complexes would be considered hydrogen bonded according to the AIM theoretical criteria suggested by Koch and Popelier for C-H center dot center dot center dot O hydrogen bonds (U. Koch and P. L. A. Popelier, J. Phys. Chem., 1995, 99, 9747), which has been widely and, at times, incorrectly used for all types of contacts involving H. It is shown that, according to the criterion proposed here, the Ar-2-H2O/H2S complexes are not hydrogen bonded even at zero kelvin and C2H4-H2O/H2S complexes are. This analysis can naturally be extended to all temperatures. It can explain the recent experimental observations on crystal structures of H2S at various conditions and the crossed beam scattering studies on rare gases with H2O and H2S.

Design and characterization of in-plane MEMS yaw rate sensor

In this paper, we present the design and characterization of a vibratory yaw rate MEMS sensor that uses in-plane motion for both actuation and sensing. The design criterion for the rate sensor is based on a high sensitivity and low bandwidth. The required sensitivity of the yawrate sensor is attained by using the inplane motion in which the dominant damping mechanism is the fluid loss due to slide film damping i.e. two-three orders of magnitude less than the squeeze-film damping in other rate sensors with out-of-plane motion. The low bandwidth is achieved by matching the drive and the sense mode frequencies. Based on these factors, the yaw rate sensor is designed and finally realized using surface micromachining. The inplane motion of the sensor is experimentally characterized to determine the sense and the drive mode frequencies, and corresponding damping ratios. It is found that the experimental results match well with the numerical and the analytical models with less than 5% error in frequencies measurements. The measured quality factor of the sensor is approximately 467, which is two orders of magnitude higher than that for a similar rate sensor with out-of-plane sense direction.

Popular Mixed Matchings

We study the problem of matching applicants to jobs under one-sided preferences: that is, each applicant ranks a non-empty subset of jobs under an order of preference, possibly involving ties. A matching M is said to be rnore popular than T if the applicants that prefer M to T outnumber those that prefer T to M. A matching is said to be popular if there is no matching more popular than it. Equivalently, a matching M is popular if phi(M,T) >= phi(T, M) for all matchings T, where phi(X, Y) is the number of applicants that prefer X to Y. Previously studied solution concepts based oil the popularity criterion are either not guaranteed to exist for every instance (e.g., popular matchings) or are NP-hard to compute (e.g., least unpopular matchings). This paper addresses this issue by considering mixed matchings. A mixed matching is simply a probability distributions over matchings in the input graph. The function phi that compares two matchings generalizes in a natural manner to mixed matchings by taking expectation. A mixed matching P is popular if phi(P,Q) >= phi(Q,P) for all mixed matchings Q. We show that popular mixed matchings always exist. and we design polynomial time algorithms for finding them. Then we study their efficiency and give tight bounds on the price of anarchy and price of stability of the popular matching problem.

Observation of the intense de-pairing effect in YBa2Cu3O7-delta due to the spin injection from La0.5Sr0.5CoO3

We report experimental evidence for a huge pair breaking effect induced by spin polarized quasiparticles in a YBa2Cu3O7-delta/La0.5Sr0.5CoO3 bi-layer fabricated by pulsed laser deposition. The temperature dependent magnetization measurements show evidence for the presence of both ferromagnetic and diamagnetic phases in the bi-layer. The current dependent electrical transport studies in the bi-layer exhibit a significant reduction in the superconducting transition temperature with the increase in applied current as compared to a single YBa2Cu3O7-delta layer and it follows a I-2/3 dependence in accordance with the pair breaking effect. Here, we find that the current driven from a ferromagnetic electrode with low spin polarization, such as La0.5Sr0.5CoO3 (-11%), into the superconductor can act as a strong pair breaker. This indicates that the spin polarization of the injecting electrode is not the only criterion in determining the pair breaking effect, rather the transparency of the interface for the spin polarization may also be significant. More interestingly, the spin diffusion length for YBa2Cu3O7-delta has a much longer length scale than that reported earlier in the study of ferromagnetic/superconducting heterostructures.