SEARCH · Search NASA

Results for “Functionalization”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 451 records · Page 25

All sources NASA NTRS DOE OSTI

NASA NTRS1997

Pulmonary function in space

The lung is exquisitely sensitive to gravity, and so it is of interest to know how its function is altered in the weightlessness of space. Studies on National Aeronautics and Space Administration (NASA) Spacelabs during the last 4 years have provided the first comprehensive data on the extensive changes in pulmonary function that occur in sustained microgravity. Measurements of pulmonary function were made on astronauts during space shuttle flights lasting 9 and 14 days and were compared with extensive ground-based measurements before and after the flights. Compared with preflight measurements, cardiac output increased by 18% during space flight, and stroke volume increased by 46%. Paradoxically, the increase in stroke volume occurred in the face of reductions in central venous pressure and circulating blood volume. Diffusing capacity increased by 28%, and the increase in the diffusing capacity of the alveolar membrane was unexpectedly large based on findings in normal gravity. The change in the alveolar membrane may reflect the effects of uniform filling of the pulmonary capillary bed. Distributions of blood flow and ventilation throughout the lung were more uniform in space, but some unevenness remained, indicating the importance of nongravitational factors. A surprising finding was that airway closing volume was approximately the same in microgravity and in normal gravity, emphasizing the importance of mechanical properties of the airways in determining whether they close. Residual volume was unexpectedly reduced by 18% in microgravity, possibly because of uniform alveolar expansion. The findings indicate that pulmonary function is greatly altered in microgravity, but none of the changes observed so far will apparently limit long-term space flight. In addition, the data help to clarify how gravity affects pulmonary function in the normal gravity environment on Earth.

short duration↗

NASA NTRS2004

A Meshless Method Using Radial Basis Functions for Beam Bending Problems

A meshless local Petrov-Galerkin (MLPG) method that uses radial basis functions (RBFs) as trial functions in the study of Euler-Bernoulli beam problems is presented. RBFs, rather than generalized moving least squares (GMLS) interpolations, are used to develop the trial functions. This choice yields a computationally simpler method as fewer matrix inversions and multiplications are required than when GMLS interpolations are used. Test functions are chosen as simple weight functions as they are in the conventional MLPG method. Compactly and noncompactly supported RBFs are considered. Noncompactly supported cubic RBFs are found to be preferable. Patch tests, mixed boundary value problems, and problems with complex loading conditions are considered. Results obtained from the radial basis MLPG method are either of comparable or better accuracy than those obtained when using the conventional MLPG method.

Raju, I. S.↗

NASA NTRS2004

Method of Improving a Digital Image as a Function of its Dynamic Range

The present invention is a method of processing a digital image that is initially represented by digital data indexed to represent position on a display. The digital data is indicative of an intensity value I(sub i)(x,y) for each position (x,y) in each i-th spectral band. A classification of the image based on its dynamic range is then defined in each of the image's S spectral bands. The intensity value for each position in each i-th spectral band is adjusted to generate an adjusted intensity value for each position in each i-th spectral band in accordance with SIGMA (sup n)(sub n=1) W(sub n)(log I (sub i)(x,y) - log[I(sub i)(x,y)*F(sub n)(x,y)]), i=1,...,S where W(sub n) is a weighting factor, "*" is the convolution operator and S is the total number of unique spectral bands. For each n, the function F(sub n)(x,y) is a unique surround function applied to each position (x,y) and N is the total number of unique surround functions. Each unique surround function is scaled to improve some aspect of the digital image, e.g., dynamic range compression, color constancy, and lightness rendition. The adjusted intensity value to each position in each i-th spectral band of the image is then filtered with a filter function that is based on the dynamic range classification of the image.

Glenn A Woodell↗

NASA NTRS2005

Construction of Covariance Functions with Variable Length Fields

This article focuses on construction, directly in physical space, of three-dimensional covariance functions parametrized by a tunable length field, and on an application of this theory to reproduce the Quasi-Biennial Oscillation (QBO) in the Goddard Earth Observing System, Version 4 (GEOS-4) data assimilation system. These Covariance models are referred to as multi-level or nonseparable, to associate them with the application where a multi-level covariance with a large troposphere to stratosphere length field gradient is used to reproduce the QBO from sparse radiosonde observations in the tropical lower stratosphere. The multi-level covariance functions extend well-known single level covariance functions depending only on a length scale. Generalizations of the first- and third-order autoregressive covariances in three dimensions are given, providing multi-level covariances with zero and three derivatives at zero separation, respectively. Multi-level piecewise rational covariances with two continuous derivatives at zero separation are also provided. Multi-level powerlaw covariances are constructed with continuous derivatives of all orders. Additional multi-level covariance functions are constructed using the Schur product of single and multi-level covariance functions. A multi-level powerlaw covariance used to reproduce the QBO in GEOS-4 is described along with details of the assimilation experiments. The new covariance model is shown to represent the vertical wind shear associated with the QBO much more effectively than in the baseline GEOS-4 system.

Gaspari, Gregory↗

NASA NTRS2006

Preparation and Properties of Nanocomposites Prepared From Shortened, Functionalized Single-Walled Carbon Nanotubes

As part of a continuing materials development activity, low color space environmentally stable polymeric materials that possess sufficient electrical conductivity for electrostatic charge dissipation (ESD) have been investigated. One method of incorporating sufficient electrical conductivity for ESD without detrimental effects on other polymer properties of interest (i.e., optical and thermo-optical) is through the incorporation of single-walled carbon nanotubes (SWNTs). However, SWNTs are difficult to fully disperse in the polymer matrix. One means of improving dispersion is by shortening and functionalizing SWNTs. While this improves dispersion, other properties (i.e., electrical) of the SWNTs can be affected which can in turn alter the final nanocomposite properties. Additionally, functionalization of the polymer matrix can also influence nanocomposite properties obtained from shortened, functionalized SWNTs. The preparation and characterization of nanocomposites fabricated from a polyimide, both functionalized and unfunctionalized, and shortened, functionalized SWNTs will be presented.

Smith, J. G., Jr.↗

NASA NTRS2005

Integrated Locomotor Function Tests for Countermeasure Evaluation

Following spaceflight crewmembers experience locomotor dysfunction due to inflight adaptive alterations in sensorimotor function. Countermeasures designed to mitigate these postflight gait alterations need to be assessed with a new generation of tests that evaluate the interaction of various sensorimotor sub-systems central to locomotor control. The goal of the present study was to develop new functional tests of locomotor control that could be used to test the efficacy of countermeasures. These tests were designed to simultaneously examine the function of multiple sensorimotor systems underlying the control of locomotion and be operationally relevant to the astronaut population. Traditionally, gaze stabilization has been studied almost exclusively in seated subjects performing target acquisition tasks requiring only the involvement of coordinated eye-head movements. However, activities like walking involve full-body movement and require coordination between lower limbs and the eye-head-trunk complex to achieve stabilized gaze during locomotion. Therefore the first goal of this study was to determine how the multiple, interdependent, full-body sensorimotor gaze stabilization subsystems are functionally coordinated during locomotion. In an earlier study we investigated how alteration in gaze tasking changes full-body locomotor control strategies. Subjects walked on a treadmill and either focused on a central point target or read numeral characters. We measured: temporal parameters of gait, full body sagittal plane segmental kinematics of the head, trunk, thigh, shank and foot, accelerations along the vertical axis at the head and the shank, and the vertical forces acting on the support surface. In comparison to the point target fixation condition, the results of the number reading task showed that compensatory head pitch movements increased, peak head acceleration was reduced and knee flexion at heel-strike was increased. In a more recent study we investigated the adaptive remodeling of the full-body gaze control systems following exposure to visual-vestibular conflict. Subjects walked on a treadmill before and after a 30- minute exposure to 0.5X minifying during which self-generated sinusoidal vertical head rotations were performed while seated. Following exposure to visual-vestibular conflict subjects showed a restriction in compensatory head movements, increased knee and ankle flexion after heel-strike and a decrease in the rate of body loading during the rapid weight transfer phase after the heel strike event. Taken together, results from both studies provide evidence that the full body contributes to gaze stabilization during locomotion, and that different functional elements are responsive to changes in visual task constraints and are subject to adaptive alterations following exposure to visual-vestibular conflict. This information provides the basis for the design of a new generation of integrative tests that incorporate the evaluation of multiple neural control systems relevant to astronaut operational performance.

Bloomberg, J. J.↗

NASA NTRS2000

Porous article with surface functionality and method for preparing same

Porous organic articles having no surface functionality may be treated by remote plasma discharge to thereby introduce functionality to the surface of the article. The functionality is introduced throughout the article's surface, including the exterior surface and the surfaces of the pores. Little or no degradation of the porous organic article occurs as a result of the functionalization. Amino, hydroxyl, carbonyl and carboxyl groups may be introduced to the article. In this way, an essentially inert hydrophobic porous article, made from, for example, polyethylene, can have its surface modified so that the surface becomes hydrophilic. The remote plasma discharge process causes essentially no change in the bulk properties of the organic article. The remote plasma discharge process is preferably conducted so that no photons, and particularly no ultraviolet radiation, is transmitted from the plasma glow to the porous article. The surface-functionalized article may be used, for example, as a solid support in organic synthesis or in the chromatographic purification of organic or biochemicals.

Koontz, Steven L.↗

NASA NTRS2004

Porous article with surface functionality and method for preparing same

Koontz, Steven L.↗

NASA NTRS2006

The Use of Dynamic Visual Acuity as a Functional Test of Gaze Stabilization Following Space Flight

After prolonged exposure to a given gravitational environment the transition to another is accompanied by adaptations in the sensorimotor subsystems, including the vestibular system. Variation in the adaptation time course of these subsystems, and the functional redundancies that exist between them make it difficult to accurately assess the functional capacity and physical limitations of astro/cosmonauts using tests on individual subsystems. While isolated tests of subsystem performance may be the only means to address where interventions are required, direct measures of performance may be more suitable for assessing the operational consequences of incomplete adaptation to changes in the gravitational environment. A test of dynamic visual acuity (DVA) is currently being used in the JSC Neurosciences Laboratory as part of a series of measures to assess the efficacy of a countermeasure to mitigate postflight locomotor dysfunction. In the current protocol, subjects visual acuity is determined using Landolt ring optotypes presented sequentially on a computer display. Visual acuity assessments are made both while standing and while walking at 1.8 m/s on a motorized treadmill. The use of a psychophysical threshold detection algorithm reduces the required number of optotype presentations and the results can be presented immediately after the test. The difference between the walking and standing acuity measures provides a metric of the change in the subject s ability to maintain gaze fixation on the visual target while walking. This functional consequence is observable regardless of the underlying subsystem most responsible for the change. Data from 15 cosmo/astronauts have been collected following long-duration (approx. 6 months) stays in space using a visual target viewing distance of 4.0 meters. An investigation of the group mean shows a change in DVA soon after the flight that asymptotes back to baseline approximately one week following their return to earth. The performance of some subjects nicely parallels the stereotypical recovery curve observed in the group mean data. Others show dramatic changes in DVA from one test day to another. These changes may be indicative of a re-adaptation process that is not characterized by a steady improvement with the passage of time, but is instead a dynamic search for appropriate coordinative strategy to achieve the desired gaze stabilization goal. Ground-based data have been collected in our lab using DVA with one of the goals being to improve the DVA test itself. In one of these studies, the DVA test was repeated using a visual target viewing distance of 0.5 meters. While walking, the relative contributions of the otoliths and semi-circular canals that are required to stabilize gaze are affected by visual target viewing distance. It may be possible to exploit this using the current treadmill DVA test to differentially assess changes in these vestibular subsystems. The postflight DVA evaluations currently used have been augmented to include the near target version of the test. Preliminary results from these assessments, as well as the results from the ground-based tests will also be reported. DVA provides a direct measure of a subject's ability to see clearly in the presence of self-motion. The use of the current tests for providing a functionally relevant metric is evident. However, it is possible to expand the scope of DVA testing to include scenarios other than walking. A facility for measuring DVA in the presence of passive movements is being created. Using a mechanized platform to provide the perturbation, it should be possible to simulate aircraft and automobile vibration profiles. Used in conjunction with the far and near visual displays this facility should be able to assess a subject s ability to clearly see distant objects as well as those that appear on the dashboard or instrument control panel during functionally relevant situations.

Peters, B. T.↗

NASA NTRS2009

Spherical Harmonic Analysis of Particle Velocity Distribution Function: Comparison of Moments and Anisotropies using Cluster Data

This paper presents a spherical harmonic analysis of the plasma velocity distribution function using high-angular, energy, and time resolution Cluster data obtained from the PEACE spectrometer instrument to demonstrate how this analysis models the particle distribution function and its moments and anisotropies. The results show that spherical harmonic analysis produced a robust physical representation model of the velocity distribution function, resolving the main features of the measured distributions. From the spherical harmonic analysis, a minimum set of nine spectral coefficients was obtained from which the moment (up to the heat flux), anisotropy, and asymmetry calculations of the velocity distribution function were obtained. The spherical harmonic method provides a potentially effective "compression" technique that can be easily carried out onboard a spacecraft to determine the moments and anisotropies of the particle velocity distribution function for any species. These calculations were implemented using three different approaches, namely, the standard traditional integration, the spherical harmonic (SPH) spectral coefficients integration, and the singular value decomposition (SVD) on the spherical harmonic methods. A comparison among the various methods shows that both SPH and SVD approaches provide remarkable agreement with the standard moment integration method.

Gurgiolo, Chris↗

NASA NTRS2010

Selective Functionalization of Carbon Nanotubes: Part II

An alternative method of low-temperature plasma functionalization of carbon nanotubes provides for the simultaneous attachment of molecular groups of multiple (typically two or three) different species or different mixtures of species to carbon nanotubes at different locations within the same apparatus. This method is based on similar principles, and involves the use of mostly the same basic apparatus, as those of the methods described in "Low-Temperature Plasma Functionalization of Carbon Nanotubes" (ARC-14661-1), NASA Tech Briefs, Vol. 28, No. 5 (May 2004), page 45. The figure schematically depicts the basic apparatus used in the aforementioned method, with emphasis on features that distinguish the present alternative method from the other. In this method, one exploits the fact that the composition of the deposition plasma changes as the plasma flows from its source in the precursor chamber toward the nanotubes in the target chamber. As a result, carbon nanotubes mounted in the target chamber at different flow distances (d1, d2, d3 . . .) from the precursor chamber become functionalized with different species or different mixtures of species. In one series of experiments to demonstrate this method, N2 was used as the precursor gas. After the functionalization process, the carbon nanotubes from three different positions in the target chamber were examined by Fourier-transform infrared spectroscopy to identify the molecular groups that had become attached. On carbon nanotubes from d1 = 1 cm, the attached molecular groups were found to be predominantly C-N and C=N. On carbon nanotubes from d2 = 2.5 cm, the attached molecular groups were found to be predominantly C-(NH)2 and/or C=NH2. (The H2 was believed to originate as residual hydrogen present in the nanotubes.) On carbon nanotubes from d3 = 7 cm no functionalization could be detected - perhaps, it was conjectured, because this distance is downstream of the plasma source, all of the free ions and free radicals of the plasma had recombined into molecules.

Meyyappan, Meyya↗

NASA NTRS2010

Spaceflight-Induced Cardiovascular Changes and Recovery During NASA's Functional Task Test

Microgravity-induced physiological changes could impair a crewmember s performance upon return to a gravity environment. The Functional Task Test (FTT) is designed to correlate these physiological changes to performance in mission-critical tasks. The Recovery from Fall/Stand Test (RFST) simulates one such task, measuring the ability to recover from a prone position and the cardiovascular response to orthostasis. The purpose of this study was to evaluate spaceflight-induced cardiovascular changes during the FTT. METHODS: Five astronauts participated in the FTT before 10-15 day missions, on landing day (R+0), and one (R+1), six (R+6) and thirty (R+30) days after landing. The RFST consisted of a 2-minute prone rest followed by a 3-minute stand during which heart rate (HR, Holter) and continuous blood pressure (BP, Finometer) were measured. Spectral heart rate variability (HRV) was calculated during the RFST to approximate autonomic function. Statistical analysis was performed with two-factor repeated measures ANOVA. RESULTS: During RFST, HR was higher on R+0 than preflight (p<0.004). This increase in HR persisted on R+1 and R+6 during the stand portion of RFST (p<0.026). BP was well-regulated on all test days. Parasympathetic activity was diminished on R+0 (p=0.035). Sympathovagal balance tended to be affected by spaceflight (main effect, p=0.072), appearing to be slightly elevated during postflight RFST except on R+30. Additionally, analysis of HR during the functional tasks yielded a higher HR on R+0 than preflight during 8 of 11 tasks analyzed, where all tasks had HR return to preflight values by R+30 (p<0.05). CONCLUSION: Spaceflight causes an increase in HR, decrease in parasympathetic activity, and increase in sympathovagal balance, which we confirmed during RFST. These spaceflight-induced changes seen in the RFST, along with the increased postflight HR in most functional tasks, can be used to assess functional performance after short-duration spaceflight.

Arzeno, N. M.↗

NASA NTRS2011

Functional Data Analysis of Spaceflight-Induced Changes in Coordination and Phase in Head Pitch Acceleration During Treadmill Walking

Astronauts returning from spaceflight experience neurovestibular disturbances during head movements and attempt to mitigate them by limiting head motion. Analyses to date of the head movements made during walking have concentrated on amplitude and variability measures extracted from ensemble averages of individual gait cycles. Phase shifts within each gait cycle can be determined by functional data analysis through the computation of time-warping functions. Large, localized variations in the timing of peaks in head kinematics may indicate changes in coordination. The purpose of this study was to determine timing changes in head pitch acceleration of astronauts during treadmill walking before and after flight. Six astronauts (5M/1F; age = 43.5+/-6.4yr) participated in the study. Subjects walked at 1.8 m/sec (4 mph) on a motorized treadmill while reading optotypes displayed on a computer screen 4 m in front of their eyes. Three-dimensional motion of the subject s head was recorded with an Inertial Measurement Unit (IMU) device. Data were recorded twice before flight and four times after landing. The head pitch acceleration was calculated by taking the time derivative of the pitch velocity data from the IMU. Data for each session with each subject were time-normalized into gait cycles, then registered to align significant features and create a mean curve. The mean curves of each postflight session for each subject were re-registered based on their preflight mean curve to create time-warping functions. The root mean squares (RMS) of these warping functions were calculated to assess the deviation of head pitch acceleration mean curves in each postflight session from the preflight mean curve. After landing, most crewmembers exhibited localized shifts within their head pitch acceleration regimes, with the greatest deviations in RMS occurring on landing day or 1 day after landing. These results show that the alteration of head pitch coordination due to spaceflight may be assessed using an analysis of time-warping functions.

Miller, Christopher↗

NASA NTRS2012

Detection of Carbon Monoxide Using Polymer-Composite Films with a Porphyrin-Functionalized Polypyrrole

Post-fire air constituents that are of interest to NASA include CO and some acid gases (HCl and HCN). CO is an important analyte to be able to sense in human habitats since it is a marker for both prefire detection and post-fire cleanup. The need exists for a sensor that can be incorporated into an existing sensing array architecture. The CO sensor needs to be a low-power chemiresistor that operates at room temperature; the sensor fabrication techniques must be compatible with ceramic substrates. Early work on the JPL ElectronicNose indicated that some of the existing polymer-carbon black sensors might be suitable. In addition, the CO sensor based on polypyrrole functionalized with iron porphyrin was demonstrated to be a promising sensor that could meet the requirements. First, pyrrole was polymerized in a ferric chloride/iron porphyrin solution in methanol. The iron porphyrin is 5, 10, 15, 20-tetraphenyl-21H, 23Hporphine iron (III) chloride. This creates a polypyrrole that is functionalized with the porphyrin. After synthesis, the polymer is dried in an oven. Sensors were made from the functionalized polypyrrole by binding it with a small amount of polyethylene oxide (600 MW). This composite made films that were too resistive to be measured in the device. Subsequently, carbon black was added to the composite to bring the sensing film resistivity within a measurable range. A suspension was created in methanol using the functionalized polypyrrole (90% by weight), polyethylene oxide (600,000 MW, 5% by weight), and carbon black (5% by weight). The sensing films were then deposited, like the polymer-carbon black sensors. After deposition, the substrates were dried in a vacuum oven for four hours at 60 C. These sensors showed good response to CO at concentrations over 100 ppm. While the sensor is based on a functionalized pyrrole, the actual composite is more robust and flexible. A polymer binder was added to help keep the sensor material from delaminating from the electrodes, and carbon was added to improve the conductivity of the material.

Homer, Margie L.↗

NASA NTRS2007

MatLab Script and Functional Programming

MatLab Script and Functional Programming: MatLab is one of the most widely used very high level programming languages for scientific and engineering computations. It is very user-friendly and needs practically no formal programming knowledge. Presented here are MatLab programming aspects and not just the MatLab commands for scientists and engineers who do not have formal programming training and also have no significant time to spare for learning programming to solve their real world problems. Specifically provided are programs for visualization. The MatLab seminar covers the functional and script programming aspect of MatLab language. Specific expectations are: a) Recognize MatLab commands, script and function. b) Create, and run a MatLab function. c) Read, recognize, and describe MatLab syntax. d) Recognize decisions, loops and matrix operators. e) Evaluate scope among multiple files, and multiple functions within a file. f) Declare, define and use scalar variables, vectors and matrices.

Shaykhian, Gholam Ali↗

NASA NTRS2014

Determination of Functional Capabilities, the Level of Physical Performance and the State of Main Physiological Body Systems in the First Hours after the Accomplishment of Long-term Space Flights ("Field Test")

Long-term stay in weightlessness is accompanied by alterations in the activity of main physiological body systems including sensory-motor, skeletal-muscular disturbances and cardiovascular deconditioning. However, up to now, there are no data on the state and level of functional performance of cosmonauts/astronauts directly after flight, nor are there data to help define the dynamic recovery of functional characteristics and work efficiency which are greatly needed to provide the safety and planning of their activity once they reach space objects. The Russian and American scientists are currently engaged in a joint experiment known as the "Field Test" with the goal of studying the functional performance and the state of main physiological body systems directly after landing and their temporal recovery dynamics. The functional performance is identified during the test by temporal characteristics of the movements of spatial translation, the stability of the vertical stance for 3.5 min, and the kinematic characteristics of walking - non-complicated and complicated. The following characteristics are identified as physiological characteristics of the test: a) orthostatic tolerance during stand test, b) back muscle tone; c) vertical stability - by characteristics of the correction responses to unexpected perturbations of the vertical stance, and d) support reactions during the performance of the full battery of tests. To date, a pilot version of the "Field Test" has been conducted with participation from four Russian cosmonauts. The results of studies have shown that in 1 - 5 hours after landing the functional abilities of the cosmonauts are considerably reduced. All the test movements at this time are considerably slower than preflight and the more complicated the task is, the greater significant reduction in orthostatic tolerance: during the first test that occurs 1 - 5 hours after landing. two of four cosmonauts declined to continue the task after the orthostatic test (one of them did not wear the anti-G suit "Centaurus" during testing). Blood pressure during moving out of prone posture to vertical stance in one of the cosmonauts and of sitting to standing position in the other dropped to the precollapse level. The results of the studies have confirmed the feasibility, the usefulness and the safety of conducting tests as close as possible to the landing. The program of "Field Test" experiment will be continued and extended.

Kozlovskaya, Inesa↗

NASA NTRS2014

A Radiation Chemistry Code Based on the Greens Functions of the Diffusion Equation

Ionizing radiation produces several radiolytic species such as.OH, e-aq, and H. when interacting with biological matter. Following their creation, radiolytic species diffuse and chemically react with biological molecules such as DNA. Despite years of research, many questions on the DNA damage by ionizing radiation remains, notably on the indirect effect, i.e. the damage resulting from the reactions of the radiolytic species with DNA. To simulate DNA damage by ionizing radiation, we are developing a step-by-step radiation chemistry code that is based on the Green's functions of the diffusion equation (GFDE), which is able to follow the trajectories of all particles and their reactions with time. In the recent years, simulations based on the GFDE have been used extensively in biochemistry, notably to simulate biochemical networks in time and space and are often used as the "gold standard" to validate diffusion-reaction theories. The exact GFDE for partially diffusion-controlled reactions is difficult to use because of its complex form. Therefore, the radial Green's function, which is much simpler, is often used. Hence, much effort has been devoted to the sampling of the radial Green's functions, for which we have developed a sampling algorithm This algorithm only yields the inter-particle distance vector length after a time step; the sampling of the deviation angle of the inter-particle vector is not taken into consideration. In this work, we show that the radial distribution is predicted by the exact radial Green's function. We also use a technique developed by Clifford et al. to generate the inter-particle vector deviation angles, knowing the inter-particle vector length before and after a time step. The results are compared with those predicted by the exact GFDE and by the analytical angular functions for free diffusion. This first step in the creation of the radiation chemistry code should help the understanding of the contribution of the indirect effect in the formation of DNA damage and double-strand breaks.

Plante, Ianik↗

NASA NTRS2014

Two Dimensional Symmetric Correlation Functions of the S Operator and Two Dimensional Fourier Transforms: Considering the Line Coupling for P and R Lines of Linear Molecules

The refinement of the Robert-Bonamy (RB) formalism by considering the line coupling for isotropic Raman Q lines of linear molecules developed in our previous study [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] has been extended to infrared P and R lines. In these calculations, the main task is to derive diagonal and off-diagonal matrix elements of the Liouville operator iS1 − S2 introduced in the formalism. When one considers the line coupling for isotropic Raman Q lines where their initial and final rotational quantum numbers are identical, the derivations of off-diagonal elements do not require extra correlation functions of the ^S operator and their Fourier transforms except for those used in deriving diagonal elements. In contrast, the derivations for infrared P and R lines become more difficult because they require a lot of new correlation functions and their Fourier transforms. By introducing two dimensional correlation functions labeled by two tensor ranks and making variable changes to become even functions, the derivations only require the latters' two dimensional Fourier transforms evaluated at two modulation frequencies characterizing the averaged energy gap and the frequency detuning between the two coupled transitions. With the coordinate representation, it is easy to accurately derive these two dimensional correlation functions. Meanwhile, by using the sampling theory one is able to effectively evaluate their two dimensional Fourier transforms. Thus, the obstacles in considering the line coupling for P and R lines have been overcome. Numerical calculations have been carried out for the half-widths of both the isotropic Raman Q lines and the infrared P and R lines of C2H2 broadened by N2. In comparison with values derived from the RB formalism, new calculated values are significantly reduced and become closer to measurements.

infrared radiation↗