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DOE OSTI2023

Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes

Multicenter transition-metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information-processing devices and storage units. For any practical application of MCTMs as magnetic units, it is crucial to characterize their magnetic behavior, and in particular, the isotropic magnetic exchange coupling, J, between its magnetic centers. Due to the large size of typical MCTMs, density functional theory is the only practical electronic structure method for evaluating the J coupling. Here, we assess the accuracy of different density functional approximations for predicting the magnetic couplings of eight dinuclear transition-metal complexes, including five dimanganese, two dicopper, and one divanadium with known reliable experimental J couplings spanning from ferromagnetic to strong antiferromagnetic. The density functionals considered include global hybrid functionals which mix semilocal density functional approximations and exact exchange with a fixed admixing parameter, six local hybrid functionals where the admixing parameters are extended to be spatially dependent, the SCAN and r 2 SCAN meta-generalized gradient approximations (GGAs), and two widely used GGAs. We found that global hybrids tested in this work have a tendency to over-correct the error in magnetic coupling parameters from the Perdew–Burke–Ernzerhof (PBE) GGA as seen for manganese complexes. The performance of local hybrid density functionals shows no improvement in terms of bias and is scattered without a clear trend, suggesting that more efforts are needed for the extension from global to local hybrid density functionals for this particular property. The SCAN and r 2 SCAN meta-GGAs are found to perform as well as benchmark global hybrids on most tested complexes. We further analyze the charge density redistribution of meta-GGAs as well as global and local hybrid density functionals with respect to that of PBE, in connection to the self-interaction error or delocalization error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Perspectives on van der Waals Density Functionals: The Case of TiS 2

The van der Waals interaction is of foundational importance for a wide variety of physical systems. In particular, van der Waals forces lie at the heart of potential device technologies that may be realized from the functional organization of layered two-dimensional (2D) nanomaterials. Furthermore, for intermediate to large-scale applications modeling, van der Waals density functionals have become the de facto choice for first-principles calculations. In particular, the vdW-DF family of functionals have provided a systematic approach to this theoretically challenging problem. While much progress has been made, there remains room for improvement in the microscopic description of vdW forces from these density functionals. In this work, we compute benchmark results for the binding energy and the electronic density response to binding in TiS2 via accurate diffusion quantum Monte Carlo calculations. We compare these benchmark data to results obtained from local, semilocal, and van der Waals functionals. In particular, we gauge the quality of the original vdW-DF/vdW-DF2 functionals, as well as updated variants such as vdW-DF-C09, vdW-DF-optB88, vdW-DF-optB86b, and vdW-DF2-B86R. We find a close relationship between the accuracy of predicted interlayer separation distances and binding energies for TiS 2 , with the vdW-DF-optB88 functional performing very well in terms of both quantities. In general, the more recently developed functionals are systematic improvements over older ones. However, when considering the response of the electron density to binding, we find that local-density approximation (LDA) and PBEsol generally outperform the vdW-DF functionals in describing the interlayer charge accumulation with vdW-DF-C09 variants performing the best overall.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Predicting taxonomic and functional structure of microbial communities in acid mine drainage

Predicting the dynamics of community composition and functional attributes responding to environmental changes is an essential goal in community ecology but remains a major challenge, particularly in microbial ecology. Here, by targeting a model system with low species richness, we explore the spatial distribution of taxonomic and functional structure of 40 acid mine drainage (AMD) microbial communities across Southeast China profiled by 16S ribosomal RNA pyrosequencing and a comprehensive microarray (GeoChip). Similar environmentally dependent patterns of dominant microbial lineages and key functional genes were observed regardless of the large-scale geographical isolation. Functional and phylogenetic β-diversities were significantly correlated, whereas functional metabolic potentials were strongly influenced by environmental conditions and community taxonomic structure. Using advanced modeling approaches based on artificial neural networks, we successfully predicted the taxonomic and functional dynamics with significantly higher prediction accuracies of metabolic potentials (average Bray-Curtis similarity 87.8) as compared with relative microbial abundances (similarity 66.8), implying that natural AMD microbial assemblages may be better predicted at the functional genes level rather than at taxonomic level. Furthermore, relative metabolic potentials of genes involved in many key ecological functions (for example, nitrogen and phosphate utilization, metals resistance and stress response) were extrapolated to increase under more acidic and metal-rich conditions, indicating a critical strategy of stress adaptation in these extraordinary communities. Collectively, our findings indicate that natural selection rather than geographic distance has a more crucial role in shaping the taxonomic and functional patterns of AMD microbial community that readily predicted by modeling methods and suggest that the model-based approach is essential to better understand natural acidophilic microbial communities.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

The evolution of the galaxy rest-frame ultraviolet luminosity function over the first two billion years

We present a robust measurement and analysis of the rest-frame ultraviolet (UV) luminosity functions at z = 4–8. We use deep Hubble Space Telescope imaging over the Cosmic Assembly Near-infrared Deep Extragalactic Legacy Survey/GOODS fields, the Hubble Ultra Deep Field, and the Hubble Frontier Field deep parallel observations near the Abell 2744 and MACS J0416.1-2403 clusters. The combination of these surveys provides an effective volume of 0.6–1.2 × 10{sup 6} Mpc{sup 3} over this epoch, allowing us to perform a robust search for faint (M{sub UV}=−18) and bright (M{sub UV}<−21) high-redshift galaxies. We select candidate galaxies using a well-tested photometric redshift technique with careful screening of contaminants, finding a sample of 7446 candidate galaxies at 3.5 < z < 8.5, with >1000 galaxies at z ≈ 6–8. We measure both a stepwise luminosity function for candidate galaxies in our redshift samples, and a Schechter function, using a Markov Chain Monte Carlo analysis to measure robust uncertainties. At the faint end, our UV luminosity functions agree with previous studies, yet we find a higher abundance of UV-bright candidate galaxies at z ⩾ 6. Our best-fit value of the characteristic magnitude M{sub UV}{sup ∗} is consistent with −21 at z ⩾ 5, which is different than that inferred based on previous trends at lower redshift, and brighter at ∼2σ significance than previous measures at z = 6 and 7. At z = 8, a single power law provides an equally good fit to the UV luminosity function, while at z = 6 and 7 an exponential cutoff at the bright end is moderately preferred. We compare our luminosity functions to semi-analytical models, and find that the lack of evolution in M{sub UV}{sup ∗} is consistent with models where the impact of dust attenuation on the bright end of the luminosity function decreases at higher redshift, although a decreasing impact of feedback may also be possible. We measure the evolution of the cosmic star-formation rate (SFR) density by integrating our observed luminosity functions to M{sub UV}=−17, correcting for dust attenuation, and find that the SFR density declines proportionally to (1 +z){sup −4.3±0.5} at z > 4, which is consistent with observations at z ⩾ 9. Our observed luminosity functions are consistent with a reionization history that starts at z ≳ 10, completes at z > 6, and reaches a midpoint (x{sub H II} = 0.5) at 6.7 < z < 9.4. Finally, using a constant cumulative number density selection and an empirically derived rising star-formation history, our observations predict that the abundance of bright z = 9 galaxies is likely higher than previous constraints, although consistent with recent estimates of bright z ∼ 10 galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

NEW INSIGHTS ON THE GALACTIC BULGE INITIAL MASS FUNCTION

We have derived the Galactic bulge initial mass function (IMF) of the Sagittarius Window Eclipsing Extrasolar Planet Search field in the mass range 0.15 < M/M{sub ⊙} 1.0, using deep photometry collected with the Advanced Camera for Surveys on the Hubble Space Telescope. Observations at several epochs, spread over 9 years, allowed us to separate the disk and bulge stars down to very faint magnitudes, F814W ≈ 26 mag, with a proper-motion accuracy better than 0.5 mas yr{sup −1} (20 km s{sup −1}). This allowed us to determine the IMF of the pure bulge component uncontaminated by disk stars for this low-reddening field in the Sagittarius window. In deriving the mass function, we took into account the presence of unresolved binaries, errors in photometry, distance modulus and reddening, as well as the metallicity dispersion and the uncertainties caused by adopting different theoretical color–temperature relations. We found that the Galactic bulge IMF can be fitted with two power laws with a break at M∼ 0.56 M{sub ⊙}, the slope being steeper (α=−2.41±0.50) for the higher masses, and shallower (α=−1.25±0.20) for the lower masses. In the high-mass range, our derived mass function agrees well with the mass function derived for other regions of the bulge. In the low-mass range however, our mass function is slightly shallower, which suggests that separating the disk and bulge components is particularly important in the low-mass range. The slope of the bulge mass function is also similar to the slope of the mass function derived for the disk in the high-mass regime, but the bulge mass function is slightly steeper in the low-mass regime. We used our new mass function to derive stellar mass-to-light values for the Galactic bulge and we obtained 2.1 < M/L{sub F814W} < 2.4 and 3.1 < M/L{sub F606W} < 3.6 according to different assumptions on the slope of the IMF for masses larger than 1M{sub ⊙}.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Proton structure functions at small x

Proton structure functions are measured in electron-proton collision through inelastic scattering of virtual photons with virtuality Q on protons; x denotes the momentum fraction carried by the struck parton. Proton structure functions are currently described with excellent accuracy in terms of scale dependent parton distribution functions, defined in terms of collinear factorization and DGLAP evolution in Q. With decreasing x however, parton densities increase and are ultimately expected to saturate. In this regime DGLAP evolution will finally break down and non-linear evolution equations w.r.t x are expected to take over. In the first part of the talk we present recent result on an implementation of physical DGLAP evolution. Unlike the conventional description in terms of parton distribution functions, the former describes directly the Q dependence of the measured structure functions. It is therefore physical insensitive to factorization scheme and scale ambiguities. It therefore provides a more stringent test of DGLAP evolution and eases the manifestation of (non-linear) small x effects. It however requires a precise measurement of both structure functions F 2 and F L , which will be only possible at future facilities, such as an Electron Ion Collider. In the second part we present a recent analysis of the small x region of the combined HERA data on the structure function F 2 . We demonstrate that (linear) next-to-leading order BFKL evolution describes the effective Pomeron intercept, determined from the combined HERA data, once a resummation of collinear enhanced terms is included and the renormalization scale is fixed using the BLM optimal scale setting procedure. We also provide a detailed description of the Q and x dependence of the full structure functions F 2 in the small x region, as measured at HERA. As a result, predictions for the structure function F L are found to be in agreement with the existing HERA data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Minimally entangled state preparation of localized wave functions on quantum computers

Initializing a single site of a lattice scalar field theory into an arbitrary state with support throughout the quantum register requires $O(2^{nQ})$ entangling gates on a quantum computer with $n_Q$ qubits per site. It is conceivable that instead initializing to functions that are good approximations to states may have utility in reducing the number of required entangling gates. In the case of a single site of a noninteracting scalar field theory, initializing to a symmetric exponential wave function requires $n_Q – 1$ entangling gates, the minimal number necessary to create an entangled state of all $n_Q$ qubits. This is compared with the $2^{nQ – 1} + n_Q – 3 + δ_{nQ, 1}$ required for a symmetric Gaussian wave function. In this work, we explore the initialization of one-site $(n_Q = 4)$, two-site $(n_Q = 3)$, and three-site ( n Q = 3 ) noninteracting scalar field theories with symmetric exponential wave functions using IBM's quantum simulators and quantum devices (Poughkeepsie and Tokyo). With the digitizations attainable with $n_Q = 3,4$, these tensor-product wave functions are found to have large overlap with a Gaussian wave function and provide a suitable low-noise initialization for improvement and Somma inflation. Further, in performing these simulations, we have employed a workflow that interleaves calibrations to mitigate systematic errors in production. The calibrations allow tolerance cuts on gate performance including the fidelity of the symmetrizing Hadamard gate, both in vacuum $(|\textbf{0}\gg^{\bigotimes nQ})$ and in medium ($n_Q –1$ qubits initialized to an exponential function). The results obtained in this work are relevant to systems beyond scalar field theories, such as the deuteron radial wave function, two- and three-dimensional Cartesian-space wave functions, and nonrelativistic multinucleon systems built on a localized eigenbasis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Scaling within the spectral function approach

Scaling features of the nuclear electromagnetic response functions unveil aspects of nuclear dynamics that are crucial for interpreting neutrino-and electron-scattering data. In the large momentum-transfer regime, the nucleon-density response function defines a universal scaling function, which is independent of the nature of the probe. In this work, we analyze the nucleon-density response function of 12 C, neglecting collective excitations. We employ particle and hole spectral functions obtained within two distinct many-body methods, both widely used to describe electroweak reactions in nuclei. We show that the two approaches provide compatible nucleon-density scaling functions that for large momentum transfers satisfy first-kind scaling. Both methods yield scaling functions characterized by an asymmetric shape, although less pronounced than that of experimental scaling functions. Finally, this asymmetry, only mildly affected by final state interactions, is mostly due to nucleon-nucleon correlations, encoded in the continuum component of the hole spectral function.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Comparison of x ray computed tomography number to proton relative linear stopping power conversion functions using a standard phantom

Purpose: Adequate evaluation of the results from multi-institutional trials involving light ion beam treatments requires consideration of the planning margins applied to both targets and organs at risk. A major uncertainty that affects the size of these margins is the conversion of x ray computed tomography numbers (XCTNs) to relative linear stopping powers (RLSPs). Various facilities engaged in multi-institutional clinical trials involving proton beams have been applying significantly different margins in their patient planning. This study was performed to determine the variance in the conversion functions used at proton facilities in the U.S.A. wishing to participate in National Cancer Institute sponsored clinical trials. Methods: A simplified method of determining the conversion function was developed using a standard phantom containing only water and aluminum. The new method was based on the premise that all scanners have their XCTNs for air and water calibrated daily to constant values but that the XCTNs for high density/high atomic number materials are variable with different scanning conditions. The standard phantom was taken to 10 different proton facilities and scanned with the local protocols resulting in 14 derived conversion functions which were compared to the conversion functions used at the local facilities. Results: For tissues within ±300 XCTN of water, all facility functions produced converted RLSP values within ±6% of the values produced by the standard function and within 8% of the values from any other facility's function. For XCTNs corresponding to lung tissue, converted RLSP values differed by as great as ±8% from the standard and up to 16% from the values of other facilities. For XCTNs corresponding to low-density immobilization foam, the maximum to minimum values differed by as much as 40%. Conclusions: The new method greatly simplifies determination of the conversion function, reduces ambiguity, and in the future could promote standardization between facilities. Although it was not possible from these experiments to determine which conversion function is most appropriate, the variation between facilities suggests that the margins used in some facilities to account for the uncertainty in converting XCTNs to RLSPs may be too small.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2016

Should regional ventilation function be considered during radiation treatment planning to prevent radiation-induced complications?

Purpose: To investigate the incorporation of pretherapy regional ventilation function in predicting radiation fibrosis (RF) in stage III nonsmall cell lung cancer (NSCLC) patients treated with concurrent thoracic chemoradiotherapy. Methods: Thirty-seven patients with stage III NSCLC were retrospectively studied. Patients received one cycle of cisplatin–gemcitabine, followed by two to three cycles of cisplatin–etoposide concurrently with involved-field thoracic radiotherapy (46–66 Gy; 2 Gy/fraction). Pretherapy regional ventilation images of the lung were derived from 4D computed tomography via a density change–based algorithm with mass correction. In addition to the conventional dose–volume metrics (V{sub 20}, V{sub 30}, V{sub 40}, and mean lung dose), dose–function metrics (fV{sub 20}, fV{sub 30}, fV{sub 40}, and functional mean lung dose) were generated by combining regional ventilation and radiation dose. A new class of metrics was derived and referred to as dose–subvolume metrics (sV{sub 20}, sV{sub 30}, sV{sub 40}, and subvolume mean lung dose); these were defined as the conventional dose–volume metrics computed on the functional lung. Area under the receiver operating characteristic curve (AUC) values and logistic regression analyses were used to evaluate these metrics in predicting hallmark characteristics of RF (lung consolidation, volume loss, and airway dilation). Results: AUC values for the dose–volume metrics in predicting lung consolidation, volume loss, and airway dilation were 0.65–0.69, 0.57–0.70, and 0.69–0.76, respectively. The respective ranges for dose–function metrics were 0.63–0.66, 0.61–0.71, and 0.72–0.80 and for dose–subvolume metrics were 0.50–0.65, 0.65–0.75, and 0.73–0.85. Using an AUC value = 0.70 as cutoff value suggested that at least one of each type of metrics (dose–volume, dose–function, dose–subvolume) was predictive for volume loss and airway dilation, whereas lung consolidation cannot be accurately predicted by any of the metrics. Logistic regression analyses showed that dose–function and dose–subvolume metrics were significant (P values ≤ 0.02) in predicting volume airway dilation. Likelihood ratio test showed that when combining dose–function and/or dose–subvolume metrics with dose–volume metrics, the achieved improvements of prediction accuracy on volume loss and airway dilation were significant (P values ≤ 0.04). Conclusions: The authors’ results demonstrated that the inclusion of regional ventilation function improved accuracy in predicting RF. In particular, dose–subvolume metrics provided a promising method for preventing radiation-induced pulmonary complications.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

THE LOCAL [C ii] 158 μ m EMISSION LINE LUMINOSITY FUNCTION

We present, for the first time, the local [C ii] 158 μ m emission line luminosity function measured using a sample of more than 500 galaxies from the Revised Bright Galaxy Sample. [C ii] luminosities are measured from the Herschel PACS observations of the Luminous Infrared Galaxies (LIRGs) in the Great Observatories All-sky LIRG Survey and estimated for the rest of the sample based on the far-infrared (far-IR) luminosity and color. The sample covers 91.3% of the sky and is complete at S{sub 60μm} > 5.24 Jy. We calculate the completeness as a function of [C ii] line luminosity and distance, based on the far-IR color and flux densities. The [C ii] luminosity function is constrained in the range ∼10{sup 7–9} L{sub ⊙} from both the 1/ V{sub max} and a maximum likelihood methods. The shape of our derived [C ii] emission line luminosity function agrees well with the IR luminosity function. For the CO(1-0) and [C ii] luminosity functions to agree, we propose a varying ratio of [C ii]/CO(1-0) as a function of CO luminosity, with larger ratios for fainter CO luminosities. Limited [C ii] high-redshift observations as well as estimates based on the IR and UV luminosity functions are suggestive of an evolution in the [C ii] luminosity function similar to the evolution trend of the cosmic star formation rate density. Deep surveys using the Atacama Large Millimeter Array with full capability will be able to confirm this prediction.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1972

Sampling functions for geophysics

A set of spherical sampling functions is defined such that they are related to spherical-harmonic functions in the same way that the sampling functions of information theory are related to sine and cosine functions. An orderly distribution of (N + 1) squared sampling points on a sphere is given, for which the (N + 1) squared spherical sampling functions span the same linear manifold as do the spherical-harmonic functions through degree N. The transformations between the spherical sampling functions and the spherical-harmonic functions are given by recurrence relations. The spherical sampling functions of two arguments are extended to three arguments and to nonspherical reference surfaces. Typical applications of this formalism to geophysical topics are sketched.

Giacaglia, G. E. O.↗

NASA NTRS1980

On One-Dimensional Stretching Functions for Finite-Difference Calculations

The class of one dimensional stretching function used in finite difference calculations is studied. For solutions containing a highly localized region of rapid variation, simple criteria for a stretching function are derived using a truncation error analysis. These criteria are used to investigate two types of stretching functions. One is an interior stretching function, for which the location and slope of an interior clustering region are specified. The simplest such function satisfying the criteria is found to be one based on the inverse hyperbolic sine. The other type of function is a two sided stretching function, for which the arbitrary slopes at the two ends of the one dimensional interval are specified. The simplest such general function is found to be one based on the inverse tangent. The general two sided function has many applications in the construction of finite difference grids.

Vinokur, M.↗

NASA NTRS1986

A survey of functional programming language principles

Research in the area of functional programming languages has intensified in the 8 years since John Backus' Turing Award Lecture on the topic was published. The purpose of this paper is to present a survey of the ideas of functional programming languages. The paper assumes the reader is comfortable with mathematics and has knowledge of the basic principles of traditional programming languages, but does not assume any prior knowledge of the ideas of functional languages. A simple functional language is defined and used to illustrate the basic ideas. Topics discussed include the reasons for developing functional languages, methods of expressing concurrency, the algebra of functional programming languages, program transformation techniques, and implementations of functional languages. Existing functional languages are also mentioned. The paper concludes with the author's opinions as to the future of functional languages. An annotated bibliography on the subject is also included.

Holloway, C. M.↗

NASA NTRS1986

The single scattering phase functions of Jupiter's clouds

The determination of the single scattering phase functions of Jupiter's clouds and a thin upper haze by Tomasko et al. was refined and extended to seven latitudes in blue and red light. The phase function is well-constrained by the Pioneer 10 and 11 photometric data sets. Multiple scattering models were computed to match the limb darkening at each latitude at up to 15 phase angles from 12 deg to 151 deg. Ground-based observations were used for absolute calibration and to extend the data to lower phase angles. The phase functions were parameterized using the double Henyey-Greenstein function. The three Henyey-Greenstein parameters and the single scattering albedo were determined using a non-linear least squares method for the haze and the clouds below. The phase functions derived for the northen zone and belt are remarkably similar to the phase functions of the corresponding regions in the south, with most of the differences in brightness of the northern and southern features resulting from minor differences in single scattering albedo. Analysis of the Equatorial Region is complicated by the presence of numerous small features, but the phase function required is generally similar to that seen in the more homogeneous regions. Details of the phase functions of the haze and clouds are presented, and the differences between the cloud phase functions at low and high latitudes in red and blue light are discussed.

Doose, L. R.↗

NASA NTRS1993

The faintest stars - The luminosity and mass functions at the bottom of the main sequence

We present IR K-band photometry of complete samples of VLM candidates constructed from IIIaF and IVN plates in 10 fields taken as part of the POSSII and UKSRC surveys. Using the I-K colors constructed for these stars we estimate a bolometric luminosity function which extends to M(Bol) = 13.75. We find significant evidence for a luminosity function decreasing toward these luminosities. We also find that our results are consistent with those of studies based on the Nearby Star sample, when those data are presented as a bolometric luminosity function. We convert our observed luminosity function into a mass function, which extends with reasonable statistics to 0.08 solar masses - the H-burning minimum mass. We find significant evidence for features in the mass function at these masses. Specifically, the mass function 'turns over' at 0.25 solar mass, goes through a local minimum at about 0.15 solar mass, and may increase again below 0.1 solar mass - none of these features are predicted by any of the current theories of star formation. Lastly, the mass density we observe just above the H-burning minimum mass makes it difficult to envisage brown dwarfs contributing significant quantities of missing mass without invoking either a mass function in this region significantly steeper than that seen for main-sequence stars, or an extremely low cutoff mass to the mass function.

Tinney, Christopher G.↗

NASA NTRS1996

Functional and Multifunctional Polymers: Materials for Smart Structures

The ultimate goal of the research in smart structures and smart materials is the development of a new generation of products/devices which will perform better than products/devices built from passive materials. There are a few examples of multilayer polymer systems which function as smart structures, e.g. a synthetic muscle which is a multilayer assembly of a poly(ethylene) layer, a gold layer, and a poly(pyrrole) layer immersed in a liquid electrolyte. Oxidation and reductions of the active pyrrole layer causes the assembly to reversibly deflect and mimic biological muscles. The drawback of such a setup is slow response times and the use of a liquid electrolyte. We have developed multifunctional polymers which will eliminate the use of a liquid electrolyte, and also because the functionalities of the polymers are within a few hundred angstroms, an improved response time to changes in the external field should be possible. Such multifunctional polymers may be classified as the futuristic 'smart materials.' These materials are composed of a number of different functionalities which work in a synergistic fashion to function as a device. The device performs on the application of an external field and such multifunctional polymers may be scientifically labeled as 'field responsive polymers.' Our group has undertaken a systematic approach to develop functional and multifunctional polymers capable of functioning as field responsive polymers. Our approach utilizes multicomponent polymer systems (block copolymers and graft copolymers), the strategy involves the preparation of block or graft copolymers where the functionalities are limited to different phases in a microphase separated system. Depending on the weight (or volume) fractions of each of the components, different microstructures are possible. And, because of the intimate contact between the functional components, an increase in the synergism between the functionalities may be observed. In this presentation, three examples of multifunctional polymers developed in our labs will be reported. The first class of multifunctional polymers are the microphase separated mixed (ionic and electronic) conducting or MIEC block copolymers. The second class being developed in our labs are the biocompatible conductive materials and the conductive fluids. The final class may be considered microwave active smart polymers.

Arnold, S.↗

NASA NTRS2001

Electronic and Mechanical Properties of Hydrogen Functionalized Carbon Nanotubes

We examined the electronic and mechanical properties of hydrogen functionalized carbon nanotubes. The functionalization pattern covers two extreme groups. One group has randomly selected functionalization sites including one to twenty percent of the carbon atoms. The other group has regularly patterned functional sites parallel to the tube axis. Metallic, small-gap semiconducting and large-gap semiconducting carbon nanotubes are studied. The results reveal that the electronic properties of the tubes are very sensitive to the degree of functionalization, with even one percent functionalization being enough to render metallic tubes semiconducting. On the other hand, the mechanical properties, like tensile modulus, are much less sensitive to functionalization. For carbon nanotubes functionalized with specific patterns, the electric properties depends strongly on the nature of the functionalization pattern.

Yang, Liu↗