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Results for “Polarizability”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Thermally stable molecules with large dipole moments and polarizabilities and applications thereof

Disclosed are fused ring bridge, ring-locked dyes that form thermally stable photorefractive compositions. The fused ring bridge structures are .pi.-conjugated bonds in benzene-, naphthalene- or anthracene-derived fused ring systems that connect donor and acceptor groups. The donor and acceptor groups contribute to a high molecular dipole moment and linear polarizability anisotropy. The polarization characteristics of the dye molecules are stabilized since the bonds in the fused ring bridge are not susceptible to rotation, reducing the opportunity for photoisomerization. The dyes are compatible with polymeric compositions, including thermoplastics. The dyes are electrically neutral but have charge transport, electronic and orientational properties such that upon illumination of a composition containing the dye, the dye facilitates refractive index modulation and a photorefractive effect that can be utilized advantageously in numerous applications such as in optical quality devices and biological imaging.

Marder, Seth R.↗
NASA NTRS1991

Molecules with enhanced electronic polarizabilities based on defect-like states in conjugated polymers

Highly conjugated organic polymers typically have large non-resonant electronic susceptibilities, which give the molecules unusual optical properties. To enhance these properties, defects are introduced into the polymer chain. Examples include light doping of the conjugated polymer and synthesis, conjugated polymers which incorporate either electron donating or accepting groups, and conjugated polymers which contain a photoexcitable species capable of reversibly transferring its electron to an acceptor. Such defects in the chain permit enhancement of the second hyperpolarizability by at least an order of magnitude.

Beratan, David N.↗
NASA NTRS1993

Microwave Scattering Model for Grass Blade Structures

In this paper, the electromagnetic scattering solution for a grass blade with complex cross-section geometry is considered. It is assumed that the blade cross section is electrically small, but its length is large compared to the incident wavelength. In a recent study it has been shown that the scattering solution for such problems, in the form of a polarizability tensor, can be obtained using the low-frequency approximation in conjunction with the method of moments. In addition, the study shows that the relationship between the polarizability tensor of a dielectric cylinder and its dielectric constant can be approximated by a simple algebraic expression. The results of this study are used to show that this algebraic approximation is valid also for cylinders with cross sections the shape of grass blades, providing that proper values am selected for each of three constants appearing in the expression. These constants are dependent on cylinder shape, and if the relationship between the constants and the three parameters describing a grass blade shape can be determined, an algebraic approximation relating polarizability tensor to blade shape, as well as dielectric constant, can be formed. Since the elements of the polarizability tensor are dependent on only these parameters, this algebraic approximation can replace the cumbersome method of moments model. A conjugate gradient method is then implemented to correctly determine the three constants of the algebraic approximation for each blade shape. A third-order polynomial fit to the data is then determined for each constant, thus providing a complete analytic replacement to the numerical (moment method) scattering model. Comparisons of this approximation to the numerical model show an average error of less than 3%.

Stiles, James M.↗
NASA NTRS2016

Evaluation of Methods for Molecular Dynamics Simulation of Ionic Liquid Electric Double Layers

We investigate how systematically increasing the accuracy of various molecular dynamics modeling techniques influences the structure and capacitance of ionic liquid electric double layers (EDLs). The techniques probed concern long-range electrostatic interactions, electrode charging (constant charge versus constant potential conditions), and electrolyte polarizability. Our simulations are performed on a quasi-two-dimensional, or slab-like, model capacitor, which is composed of a polarizable ionic liquid electrolyte, [EMIM][BF4], interfaced between two graphite electrodes. To ensure an accurate representation of EDL differential capacitance, we derive new fluctuation formulas that resolve the differential capacitance as a function of electrode charge or electrode potential. The magnitude of differential capacitance shows sensitivity to different long-range electrostatic summation techniques, while the shape of differential capacitance is affected by charging technique and the polarizability of the electrolyte. For long-range summation techniques, errors in magnitude can be mitigated by employing two-dimensional or corrected three dimensional electrostatic summations, which lead to electric fields that conform to those of a classical electrostatic parallel plate capacitor. With respect to charging, the changes in shape are a result of ions in the Stern layer (i.e. ions at the electrode surface) having a higher electrostatic affinity to constant potential electrodes than to constant charge electrodes. For electrolyte polarizability, shape changes originate from induced dipoles that soften the interaction of Stern layer ions with the electrode. The softening is traced to ion correlations vertical to the electrode surface that induce dipoles that oppose double layer formation. In general, our analysis indicates an accuracy dependent differential capacitance profile that transitions from the characteristic camel shape with coarser representations to a more diffuse profile with finer representations.

Haskins, Justin B.↗
NASA NTRS1982

Theory of metal atom-water interactions and alkali halide dimers

Theoretical studies of the interactions of metal atoms with water and some of its isoelectronic analogs, and of the properties of alkali halides and their aggregates are discussed. Results are presented of ab initio calculations of the heats of reaction of the metal-water adducts and hydroxyhydrides of Li, Be, B, Na, Mg, and Al, and of the bond lengths and angles an; the heats of reaction for the insertion of Al into HF, H2O, NH3, H2S and CH3OH, and Be and Mg into H2O. Calculations of the electron affinities and dipole moments and polarizabilities of selected gas phase alkali halide monomers and dimers are discussed, with particular attention given to results of calculations of the polarizability of LiF taking into account electron correlation effects, and the polarizability of the dimer (LiF)2.

Jordan, K. D.↗
NASA NTRS1991

Light scattering by nonspherical particles - A refinement to the coupled-dipole method

In the coupled-dipole method, an arbitrary particle is modeled as an array of N polarizable subunits, each of which gives rise to only electric dipole radiation. The Clausius-Mosotti relation is widely used to calculate the polarizability of the subunits that correspond to the dielectric function of the particle that the array represents. The Clausius-Mosotti relation is replaced here with an exact expression for the electric dipole polarizability, and improvement is found in extinction calculations for spheres as compared with Mie theory. Near a Froehlich frequency the coupled-dipole method yields extinction cross sections for spheres and spheroids that compare favorably with the continuous distribution of ellipsoids method and measured values.

Dungey, Clifton E.↗
NASA NTRS1987

Theory of atomic additivity in molecular hyperpolizabilities

Hyperpolarizability is a function of frequency. This is called dispersion. Because of the Kramers-Kronig relations, researchers expect that a material that is dispersing light is also absorbing it. Where there is both dispersion and absorption, the molecular polarizabilities are complex functions of the frequency. This led researchers to consider atomic additivity in both the real and imaginary parts of the ordinary and hyperpolarizabilities. This effort is desirable not only from a theoretical point of view, but also because of the existence of a large body of complex refractive index data, which may be used to test the additivity principle with the complex valued ordinary dipole polarizability.

Baird, James K.↗
NASA NTRS1991

Nonlinear optical properties of organic materials: A theoretical study

Replacement of electronic switching circuits in computing and telecommunication systems with purely optical devices offers the potential for extremely high throughput and compact information processing systems. The potential application of organic materials containing molecules with large nonresonant nonlinear effects in this area have triggered intensive research during the last decade. Interest on this area was due to two facts: (1) that many organic materials show nonlinearities that are orders of magnitude larger than those of conventional inorganic materials such as lithium niobate and potassium dihydrogen phosphate; and (2) that organic materials show much flexibility in terms of molecular designs. Some of the desirable characteristics that these materials should have are that they be transparent to the frequency of the incident laser and its second or third harmonic, that they have a high damage threshold, and, in the case of second-order effects, that their crystal structure or molecular orientation be accentric. Since polymeric assemblages can enhance the nonlinear response of organic molecules severalfold, efforts have been directed toward the synthesis of thin films with interpenetrating lattices of electroactive molecules. The goal of this theoretical investigation is to predict the magnitude of the molecular polarizabilities of organic molecules that could be incorporated into films. These calculations are intended to become a powerful tool to assist material scientists in screening for the best candidates for optical applications. The procedure that was developed for the present calculations is based on the static-field approach, and is a modification to the method developed by Dewar and Stewart, 1984 for calculating molecular linear polarizabilities.

Cardelino, Beatriz H.↗
NASA NTRS1997

Fundamental Insight on Developing Low Dielectric Constant Polyimides

Thermally stable, durable, insulative polyimides are in great demand for the fabrication of microelectronic devices. In this investigation dielectric and optical properties have been studied for several series of aromatic polyimides. The effect of polarizability, fluorine content, and free volume on dielectric constant was examined. In general, minimizing polarizability, maximizing free volume and fluorination all lowered dielectric constants in the polyimides studied.

Simpson, J. O.↗
NASA NTRS1999

Energy Levels of C IV: The Polarization Method

In a previous publication [Can. J. Phys. 75, 11 (1997)] we calculated the generalized polarizabilities up to multipole order 3 as well as certain higher-order hyperpolarizabilities for two-electron atoms and ions of Z=2-6 and 10. In this paper we apply some of these results to calculate excited-state energies in three times ionized (lithium-like) carbon. For states with angular momentum L greater than or equal to 3 accurate results are obtained using an asymptotic polarizability expansion that includes nonadiabatic effects. Comparison is made with recent optical measurements, and a critical discussion of the correct form of the expansion is given. In addition, the possibility of very accurate measurements of the fine-structure splitting encourages us to present a table of such splittings to very high accuracy. An appendix contains similar results for lithium-like oxygen and neon ions.

Bhatia, A. K.↗
NASA NTRS2009

Novel Materials Containing Single-Wall Carbon Nanotubes Wrapped in Polymer Molecules

In this design, single-wall carbon nanotubes (SWNTs) have been coated in polymer molecules to create a new type of material that has low electrical conductivity, but still contains individual nanotubes, and small ropes of individual nanotubes, which are themselves good electrical conductors and serve as small conducting rods immersed in an electrically insulating matrix. The polymer is attached through weak chemical forces that are primarily non-covalent in nature, caused primarily through polarization rather than the sharing of valence electrons. Therefore, the electronic structure of the SWNT involved is substantially the same as that of free, individual (and small ropes of) SWNT. Their high conductivity makes the individual nanotubes extremely electrically polarizable, and materials containing these individual, highly polarizable molecules exhibit novel electrical properties including a high dielectric constant.

Smalley, Richard E.↗
NASA NTRS2011

Separation of Single-Walled Carbon Nanotubes with DEP-FFF

A process using a modified dielectrophoresis device separates single-walled carbon nanotubes (SWNTs) according to their polarizability in electric fields. This depends on the size and dielectric constant of individual nanotubes and easily separates metallic from semiconducting nanotubes. Separation by length has also been demonstrated. Partial separation (enrichment) according to bandgap (which is linked to polarizability) has also been shown and can be improved to full separation of individual types of semiconducting SWNTs with better control over operational parameters and the length of SWNT starting material. This process and device can be scaled affordably to generate useful amounts of semiconducting SWNTs for electronic device development and production. In this study, a flow injection dielectrophoresis technique was used with a modified dielectrophoresis device. The length, width, and height of the modified chamber were 28, 2.5, and 0.025 cm, respectively. On the bottom of the chamber, there are two arrays of 50-m-wide, 2-m-thick gold electrodes, which are connected to an AC voltage generator and are alternately arranged so that every electrode is adjacent to two electrodes of the opposite polar. There is an additional plate electrode on the top of the chamber that is negatively biased. During the experiment, a syringe pump constantly pumps in the mobile phase, 1-percent sodium dodecylbenzene sulfonate (SDBS) solution, into the chamber. The frequency and voltage are set to 1 MHz and 10 V peak-to-peak, respectively. About 150 micro-L of SWNTs in 1- percent SDBS decanted solution are injected to the mobile phase through a septum near the entrance of the chamber. The flow rate of the mobile phase is set to 0.02 cu cm/min. The injected SWNTs sample flows through the chamber before it is lead into a fluorescence flow-through cell and collected for further analysis. The flow-through cell has three windows, thus allowing the fluorometer to collect fluorescence spectrum and visible absorption spectrums simultaneously. Dielectrophoresis field-flow fractionation (DEP-FFF) generally depends on interaction of a sedimentation force and DEP force for particle separation, and SWNTs are neutrally buoyant in water. In this innovation, the third electrode was added to create a sedimentation force based on DC electrophoresis. This makes this particular device applicable to separations on any neutrally buoyant particles in solution and a more general process for a broad range of nanomaterials sorting and separations.

Schmidt, Howard K.↗