Publications

In this study, we perform molecular dynamics simulations of adhesive contact and friction between alkylsilane Si(OH){sub 3}(CX{sub 2}){sub 10}CX{sub 3} and alkoxylsilane Si(OH){sub 2}(CX{sub 2}){sub 10}CX{sub 3} (where X = H or F) self-assembled monolayers (SAMs) on an amorphous silica substrate. The alkylsilane SAMs are primarily hydrogen-bonded or physisorbed to the surface. The alkoxylsilane SAMs are covalently bonded or chemisorbed to the surface. Previously, we studied the chemisorbed systems. In this work, we study the physisorbed systems and compare the tribological properties with the chemisorbed systems. Furthermore, we examine how water at the interface of the SAMs and substrate affects the tribological properties of the physisorbed systems. When less than a third of a monolayer is present, very little difference in the microscopic friction coefficient {mu} or shear stresses is observed. For increasing amounts of water, the values of {mu} and the shear stresses decrease; this effect is somewhat more pronounced for fluorocarbon alkylsilane SAMs than for the hydrocarbon SAMs. The observed decrease in friction is a consequence of a slip plane that occurs in the water as the amount of water is increased. We studied the frictional behavior using relative shear velocities ranging from v = 2 cm/s to 2 m/s. Similar to previously reported results for alkoxylsilane SAMs, the values of the measured stress and {mu} for the alkylsilane SAM systems decrease monotonically with v.

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We present extensive simulations modeling the casting of multiblock polymer films by evaporation. The domain structure of the resulting film is strongly affected by varying the relative stiffness of the coblocks. The morphology changes from a bicontinuous lamellar phase when both blocks are flexible to a small-scale phase-separated phase with isolated domains as the stiffness of one of the blocks increases. As the relative stiffness of the blocks changes, the rate of evaporation, interfacial width, and morphology of the system changes. The findings can be used to tailor membrane morphology of interest to fuel-cell applications where the morphology is important for proton conduction.

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While it had been known for a long time how to transform an asymmetric traveling salesman (ATS) problem on the complete graph with n vertices into a symmetric traveling salesman (STS) problem on an incomplete graph with 2n vertices, no method was available for using this correspondence to derive facets of the symmetric polytope from facets of the asymmetric polytope until the work of E. Balas and M. Fischetti in [Lifted cycle inequalities for the asymmetric traveling salesman problem, Mathematics of Operations Research 24 (2) (1999) 273-292] suggested an approach. The original Balas-Fischetti method uses a standard sequential lifting procedure for the computation of the coefficient of the edges that are missing in the incomplete STS graph, which is a difficult task when addressing classes of (as opposed to single) inequalities. In this paper we introduce a systematic procedure for accomplishing the lifting task. The procedure exploits the structure of the tight STS tours and organizes them into a suitable tree structure. The potential of the method is illustrated by deriving large new classes of facet-defining STS inequalities.

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We report the demonstration of distributed-feedback terahertz quantum-cascade lasers based on a first-order grating fabricated via a lateral corrugation in a double-sided metal ridge waveguide. The phase of the facet reflection was precisely set by lithographically defined facets by dry etching. Single-mode emission was observed at low to moderate injection currents, although multimode emission was observed far beyond threshold owing to spatial hole burning. Finite-element simulations were used to calculate the modal and threshold characteristics for these devices, with results in good agreement with experiments.

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This document is intended to serve as a users guide for the time-domain atmospheric acoustic propagation suite (TDAAPS) program developed as part of the Department of Defense High-Performance Modernization Office (HPCMP) Common High-Performance Computing Scalable Software Initiative (CHSSI). TDAAPS performs staggered-grid finite-difference modeling of the acoustic velocity-pressure system with the incorporation of spatially inhomogeneous winds. Wherever practical the control structure of the codes are written in C++ using an object oriented design. Sections of code where a large number of calculations are required are written in C or F77 in order to enable better compiler optimization of these sections. The TDAAPS program conforms to a UNIX style calling interface. Most of the actions of the codes are controlled by adding flags to the invoking command line. This document presents a large number of examples and provides new users with the necessary background to perform acoustic modeling with TDAAPS.

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Near-edge X-ray absorption fine structure spectroscopy (NEXAFS) is utilized to provide insight into surface chemical effects in model photoresist films. First, NEXAFS was used to examine the resist/air interface including surface segregation of a photoacid generator (PAG) and the extent of surface deprotection in the film. The concentration of PAG at the resist-air interface was higher than the bulk concentration, which led to a faster deprotection rate at that interface. Second, a NEXAFS depth profiling technique was utilized to probe for compositional gradients in model resist line edge regions. In the model line edge region, the surface composition profile for the developed line edge was dependent on the post exposure bake time. © 2005 American Chemical Society.

Synchrotron-source X-ray computerized microtomography (CMT) was used to evaluate the adsorptive properties of aggregate soil samples. A linear relationship between measured mean mass attenuation coefficient (σ) and mass fraction iron was generated by imaging mineral standards with known iron contents. On the basis of reported stoichiometries of the clay minerals and identifications of iron oxyhydroxides (1), we calculated the mass fraction iron and iron oxyhydroxide in the intergranular material. The mass fractions of iron were estimated to range from 0.17 to 0.22 for measurements made at 18 keV and from 0.18 to 0.21 for measurements made at 26 keV. One aggregate sample also contained regions within the intergranular material with mass fraction iron ranging from 0.29 to 0.31 and from 0.33 to 0.36 for the 18 and 26 keV measurements, respectively. The mass fraction iron oxyhydroxide ranged from 0.18 to 0.35 for the low-iron intergranular material and from 0.40 to 0.59 for the high-iron intergranular material. Using absorption edge difference imaging with CMT, we visualized cesium on the intergranular material, presumably because of adsorption and possible exchange reactions. By characterizing the mass fraction iron, the mass fraction iron oxyhydroxide, and the adsorptive capacity of these soil mineral aggregates, we provide information useful for conceptualization, development, and parametrization of transport models. © 2005 American Chemical Society.

The properties of a particle composite can be controlled by organizing the particles into assemblies. The properties of the composite will depend on the structure of the particle assemblies, and for any give property there is some optimal structure. Through simulation and experiment we show that the application of heterodyned triaxial magnetic or electric fields generates structures that optimize the magnetic and dielectric properties of particle composites. We suggest that optimizing these properties optimizes other properties, such as transport properties, and we give as one example of this optimization the magnetostriction of magnetic particle composites formed in a silicone elastomer. © 2005 Elsevier Ltd. All rights reserved.

A new aminosilicate, sol-gel derived microporous inorganic membrane has been developed for enhanced CO2 separation in applications such as removal of metabolic CO2 from the breathing loop of the NASA extravehicular mobility unit (EMU), natural gas purification, or CO2 capture from coal-fired power plant emissions. This membrane consists of an inorganic, amorphous silica matrix of pore size 4-5 Å, containing randomly dispersed amine (NH2) functional groups in order to enhance its CO2 selectivity, due to preferential adsorption of CO 2 in the membrane pore walls and simultaneous blocking of permeation of other gases (O2, N2 and CH4). It is found that the gas feed condition during permeation (partial pressure of CO 2, relative humidity), post-synthetic treatments and aging, affect significantly the separation performance of the membranes. At this stage of development, with feeds of 1-20 vol.% CO2 and 0-40% relative humidity at 22 °C, the highest CO2:N2 separation factor was in the range 100-200, while the CO2 permeance was in the range 0.1-1.5 cm3 (STP)/(cm2 min atm). The results suggest that controlling the membrane pore size and method of activation of amine groups are the most critical factors for improving the CO 2-permselectivity of the membrane. © 2004 Elsevier B.V. All rights reserved.

We present pulse shaping techniques to obtain compressive stress - strain data for elastic - plastic materials with a split Hopkinson pressure bar. The conventional split Hopkinson pressure bar apparatus is modified by placing a combination of copper and steel pulse shapers on the impact surface of the incident bar. After impact by the striker bar, the copper - steel pulse shaper deforms plastically and spreads the pulse in the incident bar so that the sample is nearly in dynamic stress equilibrium and has a nearly constant strain rate in the plastic response region. We present analytical models and data that show a broad range of incident strain pulses can be obtained by varying the pulse shaper geometry and striking velocity. For an application, we present compressive stress - strain data for 4340 Rc 43 steel. © 2005 Society for Experimental Mechanics.

Failure modeling is inherently a multi length scale phenomenon that requires a failure model and a computational method that solves for stress/strain gradients at interesting locations. Focusing on the computational method, we recognize that the mesh resolution must be relatively fine in regions where failure is expected and relatively coarse elsewhere. Furthermore, in some modeling approaches the topology in the structural model is different than that required in the fine scale model where failure is to be predicted. This necessarily precludes approaches such as h-adaptivity. We are therefore led to consider multiscale approaches to solve these problems.This work describes an approach to solve multiple (a reference scale and fine scale) coupled boundary value problems for the purpose of nonlinear quasistatic stress analysis. Two examples are included: one example illustrates the multiscale solution strategy to perform quasistatic stress analysis and the other demonstrates the computational beginnings of the ability to model material failure. © 2005 Elsevier B.V. All rights reserved.

The goal of this one year LDRD was to improve the overall efficiency of InGaN LEDs by improving the extraction of light from the semiconductor chip. InGaN LEDs are currently the most promising technology for producing high efficiency blue and green semiconductor light emitters. Improving the efficiency of InGaN LEDs will enable a more rapid adoption of semiconductor based lighting. In this LDRD, we proposed to develop photonic structures to improve light extraction from nitride-based light emitting diodes (LEDs). While many advanced device geometries were considered for this work, we focused on the use of a photonic crystal for improved light extraction. Although resonant cavity LEDs and other advanced structures certainly have the potential to improve light extraction, the photonic crystal approach showed the most promise in the early stages of this short program. The photonic crystal (PX)-LED developed here incorporates a two dimensional photonic crystal, or photonic lattice, into a nitride-based LED. The dimensions of the photonic crystal are selected such that there are very few or no optical modes in the plane of the LED ('lateral' modes). This will reduce or eliminate any radiation in the lateral direction so that the majority of the LED radiation will be in vertical modes that escape the semiconductor, which will improve the light-extraction efficiency. PX-LEDs were fabricated using a range of hole diameters and lattice constants and compared to control LEDs without a photonic crystal. The far field patterns from the PX-LEDs were dramatically modified by the presence of the photonic crystal. An increase in LED brightness of 1.75X was observed for light measured into a 40 degree emission cone with a total increase in power of 1.5X for an unencapsulated LED.

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