An application of chemometric techniques to analyze the effects of the wave function modifications on the intermolecular stretching frequencies of the hydrogen-bonded complexes

Factorial design and principal component models are used to determine how ab initio H-bond stretching frequencies depend on characteristics of the molecular orbital wave functions of acetylene–HX, ethylene–HX and cyclopropane–HX π-type hydrogen complexes with X=F, Cl, CN, NC and CCH. The results obtained for the three sets of complexes show that factorial design and principal component analyses complement each other. Factorial design calculations clearly show that these frequencies are affected mostly by inclusion of electron correlation on the calculation level. On average, their values are increased by about 25 cm⁻¹ due to a change from the Hartree–Fock (HF) to Möller–Plesset 2 (MP2) level. Valence, diffuse and polarization main effects as well as valence–diffuse, diffuse–correlation and polarization–correlation interaction effects are also important to better describe a factorial model to the H-bond stretching frequencies of these hydrogen complexes. This simplified model has been successful in reproducing the complete ab initio results, which correspond to two hundred and forty calculations. Principal component analyses applied only to hydrogen-bonded complexes whose experimental frequencies are known, has revealed that the six-dimensional original space can be accurately represented by a bidimensional space defined by two principal components. Its graphical representation reveals that the experimental intermolecular stretching frequencies are in closest agreement with the MP2/6–31+G and MP2/6–311+G ab initio results.     

A control-theoretic approach to distributed discrete-valued decision-making in networks of sensing agents

We address the problem of global sensor fusion for the purpose of distributed decision-making, from a control-theoretic perspective. In particular, we introduce a quasi-linear stochastic distributed protocol, using which a network of sensing agents can reach agreement in order to take a collective action. Using control-theoretic methods, we design the parameters of our protocol - which include weights in the local update rules used by the agents and a finite stopping time - to achieve agreement in a fair and rapid manner. We show analytically that the developed protocol achieves fair agreement with certainty in the noise-free case and achieves fair agreement with high probability even in the presence of communication noise and assuming very little information storage capability for the agents. Our development is illustrated throughout with a canonical example motivated by autonomous vehicle control.     

Perspectives on Design and Innovation

A series of studies of top European and other firms has revealed patterns of design management associated with commercial success. Firms that invest resources and professional expertise in product and industrial design in traditional and new industries have been commercially more successful than firms that pay less attention to these aspects of design. As an industry matures there is a shift in emphasis from design associated with technological innovation, to designs supporting technical improvements, and then to supporting user needs, fashion and product variants. These issues are illustrated through the history of the evolution of the bicycle.     

The possibility of new high-transmission,high finesse,Perot-Fabry interferometers for far ir spectroscopy

Finesse as high as 260 and peak transmission close to 98% at frequencies around 30 cm^?1 are predicted at 10 K by coating the Perot-Fabry (PF) mirrors with a suitable thickness of High Tc (HTC) superconductor YBaCuO. In fact, Finesse will be limited by the lack of parallelism and the lack of perfect flatness of the mirrors to values around 100. These predictions are based upon phenomenological models for both the YBaCuO coating and the MgO support, i.e. from direct transmission measurements of MgO and YBaCuO in the Far IR, which had to be fitted by the models.     

SCC casting prediction for the realization of prototype VHPC-precambered composite beams

Casting simulations of self-compacting concrete are carried out in order to obtain a value of the minimum fluidity needed to cast a VHPC precambered composite beam. The mix proportioning of the concrete takes into account this minimum value. The numerical predictions are finally compared with the experimental observations during two casting tests and the real casting of the two 13 m beams. Although the simplifying assumptions needed to carry out the simulations are numerous, there is an agreement between the predictions and the real casting.     

Intrinsic Volume Changes of Self-propagating Synthesis

The final product(s) of self-propagating synthesis are shown to be intrinsically denser than the starting reactants. This behavior results in intrinsic decreases in the sample volume that increase with both the heat of reaction and the adiabatic combustion temperature. Forming of liquid product(s) during reaction simply adds another intrinsic source of porosity, i.e. changes in volume on product solidification. Thus, obtaining fully dense bodies from self-propagating synthesis requires a mechanism for reducing porosity, e.g. hot-pressing.     

Modeling and optimization of fringe capacitance of nanoscale DGMOS devices

We analyze the impact of gate electrode thickness and gate underlap on the fringe capacitance of nanoscale double-gate MOS (DGMOS) transistors. We propose an analytical fringe capacitance model considering gate underlap and finite source/drain length. A comparison with the simulation results show that the model can accurately estimate the fringe capacitance of the device. We show that an optimum gate underlap can significantly reduce the fringe capacitance resulting in higher performance and lower power consumption. Also, the effects of process variation in gate underlap devices are discussed. Simulation results on a three-stage ring oscillator show that with optimum gate underlap 32% improvement in delay can be achieved.     

System Operational Evaluation of Mine Monitoring Systems

In the testing of mine monitoring systems, a software package was developed for the mine monitoring test facility designed at West Virginia University. The software establishes delay times of sensor input to annunciation for single alarms and multiple simultaneous alarms. The alarm measurement techniques for the test fixture are described, as is the software developed to analyze and graph monitoring system response data. Also included is the analysis capability of the facility, the criteria for evaluating mine monitoring systems, and typical test data from a sample system.     

Atomistic simulations of the solubilization of single-walled carbon nanotubes in toluene

Solubilization of the armchair, metallic (10,10) single-walled carbon nanotubes (SWCNTs) in toluene is modeled using molecular dynamics simulations. Inter- and intra-molecular atomic interactions in the SWCNT + toluene system are represented using COMPASS (Condensed-phased Optimized Molecular Potential for Atomistic Simulation Studies), the first ab initio forcefield that enables an accurate and simultaneous prediction of various gas-phase and condensed-phase properties of organic and inorganic materials.The results obtained show that due to a significant drop in the configurational entropy of toluene, the solvation Gibbs free energy for these nanotubes in toluene is small but positive suggesting that a suspension of these nanotubes in toluene is not stable and that the nanotubes would fall out of the solution. This prediction is consistent with experimental observations.