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NASA NTRS2009

Evaluating the Impact of Land Use Change on Submerged Aquatic Vegetation Stressors in Mobile Bay

Alabama coastal systems have been subjected to increasing pressure from a variety of activities including urban and rural development, shoreline modifications, industrial activities, and dredging of shipping and navigation channels. The impacts on coastal ecosystems are often observed through the use of indicator species. One such indicator species for aquatic ecosystem health is submerged aquatic vegetation (SAV). Watershed and hydrodynamic modeling has been performed to evaluate the impact of land use change in Mobile and Baldwin counties on SAV stressors and controlling factors (temperature, salinity, and sediment) in Mobile Bay. Watershed modeling using the Loading Simulation Package in C++ (LSPC) was performed for all watersheds contiguous to Mobile Bay for land use scenarios in 1948, 1992, 2001, and 2030. Landsat-derived National Land Cover Data (NLCD) were used in the 1992 and 2001 simulations after having been reclassified to a common classification scheme. The Prescott Spatial Growth Model was used to project the 2030 land use scenario based on current trends. The LSPC model simulations provided output on changes in flow, temperature, and sediment for 22 discharge points into the Bay. Theses results were inputted in the Environmental Fluid Dynamics Computer Code (EFDC) hydrodynamic model to generate data on changes in temperature, salinity, and sediment on a grid with four vertical profiles throughout Mobile Bay. The changes in the aquatic ecosystem were used to perform an ecological analysis to evaluate the impact on SAV habitat suitability. This is the key product benefiting the Mobile Bay coastal environmental managers that integrates the influences of temperature, salinity, and sediment due to land use driven flow changes with the restoration potential of SAVs.

Al-Hamdan, Mohammad↗
NASA NTRS2014

Investigating the Differential Emission Measure and Energetics of Microflares with Combined SDO/AIA and RHESSI Observations

An important question in solar physics is whether solar microflares, the smallest currently observable flare events in X-rays, possess the same energetic properties as large flares. Recent surveys have suggested that microflares may be less efficient particle accelerators than large flares, and hence contribute less non-thermal energy, which may have implications for coronal heating mechanisms. We therefore explore the energetic properties of microflares by combining EUV and X-ray measurements. We present forward-fitting differential emission measure (DEM) analysis of 10 microflares. The fitting is constrained by combining, for the first time, high-temperature Reuven Ramaty High Energy Solar Spectroscopic Imager (RHESSI) observations and flux data from the Solar Dynamics Observatory (SDO) Atmospheric Imaging Assembly (AIA). Two fitting models are tested for the DEM; a Gaussian distribution and a uniform DEM profile. A Gaussian fit proved unable to explain the observations for any of the studied microflares. However, 8 of 10 events studied were reasonably fit by a uniform DEM profile. Hence microflare plasma can be considered to be significantly multi-thermal, and may not be significantly peaked or contain resolvable fine structure, within the uncertainties of the observational instruments. The thermal and non-thermal energy is estimated for each microflare, comparing the energy budget with an isothermal plasma assumption. From the multi-thermal fits the minimum non-thermal energy content was found to average approximately 30% of the estimated thermal energy. By comparison, under an isothermal model the non-thermal and thermal energy estimates were generally comparable. Hence, multi-thermal plasma is an important consideration for solar microflares that substantially alters their thermal and non-thermal energy content.

Sun: flares↗
NASA NTRS2016

Evaluation of Mid-Size Male Hybrid III Models for use in Spaceflight Occupant Protection Analysis

In an effort to improve occupant safety during dynamic phases of spaceflight, the National Aeronautics and Space Administration (NASA) has worked to develop occupant protection standards for future crewed spacecraft. One key aspect of these standards is the identification of injury mechanisms through anthropometric test devices (ATDs). Within this analysis, both physical and computational ATD evaluations are required to reasonably encompass the vast range of loading conditions any spaceflight crew may encounter. In this study the accuracy of publically available mid-size male HIII ATD finite element (FE) models are evaluated within applicable loading conditions against extensive sled testing performed on their physical counterparts. Methods: A series of sled tests were performed at the Wright Patterson Air force Base (WPAFB) employing variations of magnitude, duration, and impact direction to encompass the dynamic loading range for expected spaceflight. FE simulations were developed to the specifications of the test setup and driven using measured acceleration profiles. Both fast and detailed FE models of the mid-size male HIII were ran to quantify differences in their accuracy and thus assess the applicability of each within this field. Results: Preliminary results identify the dependence of model accuracy on loading direction, magnitude, and rate. Additionally the accuracy of individual response metrics are shown to vary across each model within evaluated test conditions. Causes for model inaccuracy are identified based on the observed relationships. Discussion: Computational modeling provides an essential component to ATD injury metric evaluation used to ensure the safety of future spaceflight occupants. The assessment of current ATD models lays the groundwork for how these models can be used appropriately in the future. Identification of limitations and possible paths for improvement aid in the development of these effective analysis tools.

Putnam, Jacob B.↗
NASA NTRS2016

Evaluation of Mid-Size Male Hybrid III Models for use in Spaceflight Occupant Protection Analysis

Introduction: In an effort to improve occupant safety during dynamic phases of spaceflight, the National Aeronautics and Space Administration (NASA) has worked to develop occupant protection standards for future crewed spacecraft. One key aspect of these standards is the identification of injury mechanisms through anthropometric test devices (ATDs). Within this analysis, both physical and computational ATD evaluations are required to reasonably encompass the vast range of loading conditions any spaceflight crew may encounter. In this study the accuracy of publically available mid-size male HIII ATD finite element (FE) models are evaluated within applicable loading conditions against extensive sled testing performed on their physical counterparts. Methods: A series of sled tests were performed at the Wright Patterson Air force Base (WPAFB) employing variations of magnitude, duration, and impact direction to encompass the dynamic loading range for expected spaceflight. FE simulations were developed to the specifications of the test setup and driven using measured acceleration profiles. Both fast and detailed FE models of the mid-size male HIII were ran to quantify differences in their accuracy and thus assess the applicability of each within this field. Results: Preliminary results identify the dependence of model accuracy on loading direction, magnitude, and rate. Additionally the accuracy of individual response metrics are shown to vary across each model within evaluated test conditions. Causes for model inaccuracy are identified based on the observed relationships. Discussion: Computational modeling provides an essential component to ATD injury metric evaluation used to ensure the safety of future spaceflight occupants. The assessment of current ATD models lays the groundwork for how these models can be used appropriately in the future. Identification of limitations and possible paths for improvement aid in the development of these effective analysis tools.

Putnam, J.↗
NASA NTRS2019

Global Energetics of Solar Flares. VII. Aerodynamic Drag in Coronal Mass Ejections

The free energy that is dissipated in a magnetic reconnection process of a solar flare, generally accompanied by a coronal mass ejection (CME), has been considered as the ultimate energy source of the global energy budget of solar flares in previous statistical studies. Here we explore the effects of the aerodynamic drag force on CMEs, which supplies additional energy from the slow solar wind to a CME event, besides the magnetic energy supply. For this purpose, we fit the analytical aerodynamic drag model of Cargill and Vršnak et al. to the height–time profiles r(t) of LASCO/SOHO data in 14,316 CME events observed during the first 8 yr (2010–2017) of the Solar Dynamics Observatory era (ensuring EUV coverage with AIA). Our main findings are (1) a mean solar wind speed of w = 472 ± 414 km s(exp −1), (2) a maximum drag-accelerated CME energy of E(drag) <~2 × 10(exp32) erg, (3) a maximum flare-accelerated CME energy of E(flare <~1.5 × 10(exp33) erg, (4) the ratio of the summed kinetic energies of all flare accelerated CMEs to the drag-accelerated CMEs amounts to a factor of 4, (5) the inclusion of the drag force slightly lowers the overall energy budget of CME kinetic energies in flares from ≈7% to ≈4%, and (6) the arrival times of CMEs at Earth can be predicted with an accuracy of ≈23%.

Aschwanden, Markus J.↗
DOE OSTI2015

Phase-Space Detection of Cyber Events

Energy Delivery Systems (EDS) are a network of processes that produce, transfer and distribute energy. EDS are increasingly dependent on networked computing assets, as are many Industrial Control Systems. Consequently, cyber-attacks pose a real and pertinent threat, as evidenced by Stuxnet, Shamoon and Dragonfly. Hence, there is a critical need for novel methods to detect, prevent, and mitigate effects of such attacks. To detect cyber-attacks in EDS, we developed a framework for gathering and analyzing timing data that involves establishing a baseline execution profile and then capturing the effect of perturbations in the state from injecting various malware. The data analysis was based on nonlinear dynamics and graph theory to improve detection of anomalous events in cyber applications. The goal was the extraction of changing dynamics or anomalous activity in the underlying computer system. Takens' theorem in nonlinear dynamics allows reconstruction of topologically invariant, time-delay-embedding states from the computer data in a sufficiently high-dimensional space. The resultant dynamical states were nodes, and the state-to-state transitions were links in a mathematical graph. Alternatively, sequential tabulation of executing instructions provides the nodes with corresponding instruction-to-instruction links. Graph theorems guarantee graph-invariant measures to quantify the dynamical changes in the running applications. Results showed a successful detection of cyber events.

cyber anomaly detection↗
NASA NTRS1994

Hubble Space Telescope Medium Deep Survey. 2: Deconvolution of Wide Field Camera field galaxy images in the 13 hour + 43 deg field

We present isophotal profiles of six faint field galaxies from some of the first deep images taken for the Hubble Space Telescope (HST) Medium Deep Survey (MDS). These have redshifts in the range z = 0.126 to 0.402. The images were taken with the Wide Field Camera (WFC) in `parallel mode' and deconvolved with the Lucy method using as the point-spread function nearby stars in the image stack. The WFC deconvolutions have a dynamic range of 16 to 20 dB (4 to 5 mag) and an effective resolution approximately less than 0.2 sec (FWHM). The multiorbit HST images allow us to trace the morphology, light profiles, and color gradients of faint field galaxies down to V approximately equal to 22 to 23 mag at sub-kpc resolution, since the redshift range covered is z = 0.1 to 0.4. The goals of the MDS are to study the sub-kpc scale morphology, light profiles, and color gradients for a large samole of faint field galaxies down to V approximately equal to 23 mag, and to trace the fraction of early to late-type galaxies as function of cosmic time. In this paper we study the brighter MDS galaxies in the 13 hour + 43 deg MDS field in detail, and investigate to what extent model fits with pure exponential disks or a(exp 1/4) bulges are justified at V approximately less than 22 mag. Four of the six field galaxies have light profiles that indicate (small) inner bulges following r(exp 1/4) laws down to 0.2 sec resolution, plus a dominant surrounding exponential disk with little or no color gradients. Two occur in a group at z = 0.401, two are barred spiral galaxies at z = 0.179 and z = 0.302, and two are rather subluminous (and edge-on) disk galaxies at z = 0.126 and z = 0.179. Our deep MDS images can detect galaxies down to V, I approximately less than 25 to 26 mag, and demonstrate the impressive potential of HST--even with its pre-refurbished optics--to resolve morphological details in galaxies at cosmologically significant distances (v approximately less than 23 mag). Since the median redshift of these galaxies is approximately less than 0.4, the HST resolution allows us to study sub kpc size scales at the galaxy, which cannot be done with stable images over wide fields from the best ground-based sites.

Windhorst, R. A.↗
DOE OSTI2015

Perspective: Insight into reaction coordinates and dynamics from the potential energy landscape

This perspective focuses on conceptual and computational aspects of the potential energy landscape framework. It has two objectives: first to summarise some key developments of the approach and second to illustrate how such techniques can be applied using a specific example that exploits knowledge of pathways. Recent developments in theory and simulation within the landscape framework are first outlined, including methods for structure prediction, analysis of global thermodynamic properties, and treatment of rare event dynamics. We then develop a connection between the kinetic transition network treatment of dynamics and a potential of mean force defined by a reaction coordinate. The effect of projection from the full configuration space to low dimensionality is illustrated for an atomic cluster. In this example, where a relatively successful structural order parameter is available, the principal change in cluster morphology is reproduced, but some details are not faithfully represented. In contrast, a profile based on configurations that correspond to the discrete path defined geometrically retains all the barriers and minima. This comparison provides insight into the physical origins of “friction” effects in low-dimensionality descriptions of dynamics based upon a reaction coordinate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Transport dynamics of self-consistent, near-marginal drift-wave turbulence. I. Investigation of the ability of external flows to tune the non-diffusive dynamics

The reduction of turbulent transport across sheared flow regions has been known for a long time in magnetically confined toroidal plasmas. However, details of the dynamics are still unclear, in particular, in what refers to the changes caused by the flow on the nature of radial transport itself. In Paper II, we have shown in a simplified model of drift wave turbulence that, when the background profile is allowed to evolve self-consistently with fluctuations, a variety of transport regimes ranging from superdiffusive to subdiffusive open up depending on the properties of the underlying turbulence. In this study, we show that externally applied sheared flows can, under the proper conditions, cause the transport dynamics to be diffusive or subdiffusive

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1974

Dynamical and photometric investigation of cometary type 2 tails

Photographic observations of the antitail of Comet Kohoutek (1973f) are photometrically studied and the results compared with the working model of an antitail. The applied technique of photometric reduction is described and the radial and transverse profiles of the antitail, corrected for the effects of the variable intensity of the sky background, are derived. The most important result reached so far is a quantitative confirmation of the previously suggested hypothesis, arguing that dust particles in the antitail suffered a significant loss in radius due to evaporation near the perihelion passage. Only particles initially larger than 0.1 to 0.15 mm in diameter survived. Numerically, however, this result is still tentative, because the dynamical effect exerted by particle evaporation remains to be accounted for.

Sekanina, Z.↗
NASA NTRS2005

III-V Compound Detectors for CO2 DIAL Measurements

Profiling of atmospheric carbon dioxide (CO2) is important for understanding the natural carbon cycle on Earth and its influence on global warming and climate change. Differential absorption lidar is a powerful remote sensing technique used for profiling and monitoring atmospheric constituents. Recently there has been an interest to apply this technique, at the 2 m wavelength, for investigating atmospheric CO2. This drives the need for high quality detectors at this wavelength. Although 2 m detectors are commercially available, the quest for a better detector is still on. The detector performance, regarding quantum efficiency, gain and associated noise, affects the DIAL signal-to-noise ratio and background signal, thereby influencing the instrument sensitivity and dynamic range. Detectors based on the III-V based compound materials shows a strong potential for such application. In this paper the detector requirements for a long range CO2 DIAL profiles will be discussed. These requirements were compared to newly developed III-V compound infrared detectors. The performance of ternary InGaSb pn junction devices will be presented using different substrates, as well as quaternary InGaAsSb npn structure. The performance study was based on experimental characterization of the devices dark current, spectral response, gain and noise. The final results are compared to the current state-of-the-art InGaAs technology. Npn phototransistor structure showed the best performance, regarding the internal gain and therefore the device signal-to-noise ratio. 2-micrometers detectivity as high as 3.9 x 10(exp 11) cmHz(sup 1/2)/W was obtained at a temperature of -20 C and 4 V bias voltage. This corresponds to a responsivity of 2650 A/W with about 60% quantum efficiency.

Refaat, Tamer F.↗
DOE OSTI2012

RADIO OBSERVATIONS REVEAL UNUSUAL CIRCUMSTELLAR ENVIRONMENTS FOR SOME TYPE Ibc SUPERNOVA PROGENITORS

We present extensive radio observations of the nearby Type Ibc supernovae (SNe Ibc) 2004cc, 2004dk, and 2004gq spanning {Delta}t Almost-Equal-To 8-1900 days after explosion. Using a dynamical model developed for synchrotron emission from a slightly decelerated shock wave, we estimate the velocity and energy of the fastest ejecta and the density profile of the circumstellar medium. The shock waves of all three supernovae are characterized by non-relativistic velocities of v-bar approx. (0.1-25)c and associated energies of E Almost-Equal-To (2-10) Multiplication-Sign 10{sup 47} erg, in line with the expectations for a typical homologous explosion. Smooth circumstellar density profiles are indicated by the early radio data and we estimate the progenitor mass-loss rates to be M-dot approx. (0.6-13) x 10{sup -5} M{sub Sun} yr{sup -1} (wind velocity, v{sub w} = 10{sup 3} km s{sup -1}). These estimates approach the saturation limit ( M-dot {approx}10{sup -4} M{sub Sun} yr{sup -1}) for line-driven winds from Wolf-Rayet stars, the favored progenitors of SNe Ibc including those associated with long-duration gamma-ray bursts. Intriguingly, at later epochs all three supernovae show evidence for abrupt radio variability that we attribute to large density modulations (factor of {approx}3-6) at circumstellar radii of r Almost-Equal-To (1-50) Multiplication-Sign 10{sup 16} cm. If due to variable mass loss, these modulations are associated with progenitor activity on a timescale of {approx}10-100 years before explosion. We consider these results in the context of variable mass-loss mechanisms including wind clumping, metallicity-independent continuum-driven ejections, and binary-induced modulations. It may also be possible that the SN shock waves are dynamically interacting with wind termination shocks; however, this requires the environment to be highly pressurized and/or the progenitor to be rapidly rotating prior to explosion. The proximity of the density modulations to the explosion sites may suggest a synchronization between unusual progenitor mass loss and the SN explosion, reminiscent of Type IIn supernovae. This study underscores the utility of radio observations for tracing the final evolutionary stage(s) of SN progenitor systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Preventing Data Ambiguity in Infectious Diseases with Four-Dimensional and Personalized Evaluations

Background Diagnostic errors can occur, in infectious diseases, when anti-microbial immune responses involve several temporal scales. When responses span from nanosecond to week and larger temporal scales, any pre-selected temporal scale is likely to miss some (faster or slower) responses. Hoping to prevent diagnostic errors, a pilot study was conducted to evaluate a four-dimensional (4D) method that captures the complexity and dynamics of infectious diseases. Methods Leukocyte-microbial-temporal data were explored in canine and human (bacterial and/or viral) infections, with: (i) a non-structured approach, which measures leukocytes or microbes in isolation; and (ii) a structured method that assesses numerous combinations of interacting variables. Four alternatives of the structured method were tested: (i) a noise reduction oriented version, which generates a single (one data point-wide) line of observations; (ii) a version that measures complex, three-dimensional (3D) data interactions; (iii) a non-numerical version that displays temporal data directionality (arrows that connect pairs of consecutive observations); and (iv) a full 4D (single line-, complexity-, directionality based) version. Results In all studies, the non-structured approach revealed non-interpretable (ambiguous) data: observations numerically similar expressed different biological conditions, such as recovery and lack of recovery from infections. Ambiguity was also found when the data were structured as single lines. In contrast, two or more data subsets were distinguished and ambiguity was avoided when the data were structured as complex, 3D, single lines and, in addition, temporal data directionality was determined. The 4D method detected, even within one day, changes in immune profiles that occurred after antibiotics were prescribed. Conclusions Infectious disease data may be ambiguous. Four-dimensional methods may prevent ambiguity, providing earlier, in vivo, dynamic, complex, and personalized information that facilitates both diagnostics and selection or evaluation of anti-microbial therapies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Detection of transcriptional triggers in the dynamics of microbial growth: application to the respiratorily versatile bacterium Shewanella oneidensis

The capacity of microorganisms to respond to variable external conditions requires a coordination of environment-sensing mechanisms and decision-making regulatory circuits. Here, we seek to understand the interplay between these two processes by combining high-throughput measurement of time-dependent mRNA profiles with a novel computational approach that searches for key genetic triggers of transcriptional changes. Our approach helped us understand the regulatory strategies of a respiratorily versatile bacterium with promising bioenergy and bioremediation applications, Shewanella oneidensis, in minimal and rich media. By comparing expression profiles across these two conditions, we unveiled components of the transcriptional program that depend mainly on the growth phase. Conversely, by integrating our time-dependent data with a previously available large compendium of static perturbation responses, we identified transcriptional changes that cannot be explained solely by internal network dynamics, but are rather triggered by specific genes acting as key mediators of an environment-dependent response. These transcriptional triggers include known and novel regulators that respond to carbon, nitrogen and oxygen limitation. Our analysis suggests a sequence of physiological responses, including a coupling between nitrogen depletion and glycogen storage, partially recapitulated through dynamic flux balance analysis, and experimentally confirmed by metabolite measurements. Our approach is broadly applicable to other systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

The Evolution and Mass Dependence of Galaxy Cluster Pressure Profiles at 0.05 ≤ z ≤ 0.60 and 4 × 10 14 M ⊙ ≤ M 500 ≤ 30 × 10 14 M ⊙

Abstract We have combined X-ray observations from Chandra with Sunyaev–Zel’dovich effect data from Planck and Bolocam to measure intracluster medium pressure profiles from 0.03 R 500 ≤ R ≤ 5 R 500 for a sample of 21 low- z galaxy clusters with a median redshift of 〈 z 〉 = 0.08 and a median mass of 〈 M 500 〉 = 6.1 × 10 14 M ⊙ and a sample of 19 mid- z galaxy clusters with 〈 z 〉 = 0.50 and 〈 M 500 〉 = 10.6 × 10 14 M ⊙ . The mean scaled pressure in the low- z sample is lower at small radii and higher at large radii, a trend that is accurately reproduced in similarly selected samples from The Three Hundred simulations. This difference appears to be primarily due to dynamical state at small radii, evolution at intermediate radii, and a combination of evolution and mass dependence at large radii. Furthermore, the overall flattening of the mean scaled pressure profile in the low- z sample compared to the mid- z sample is consistent with expectations due to differences in the mass accretion rate and the fractional impact of feedback mechanisms. In agreement with previous studies, the fractional scatter about the mean scaled pressure profile reaches a minimum of ≃20% near 0.5 R 500 . This scatter is consistent between the low- z and mid- z samples at all radii, suggesting it is not strongly impacted by sample selection, and this general behavior is reproduced in The Three Hundred simulations. Finally, analytic functions that approximately describe the mass and redshift trends in mean pressure profile shape are provided.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2000

Transverse Mode Dynamics of VCSELs Undergoing Current Modulation

Transverse mode dynamics of a 20-micron-diameter vertical-cavity surface-emitting laser (VCSEL) undergoing gain switching by deep current modulation is studied numerically. The direct current (dc) level is set slightly below threshold and is modulated by a large alternating current (ac). The resulting optical pulse train and transverse-mode patterns are obtained numerically. The ac frequency is varied from 2.5 GHz to 10 GHz, and the ac amplitude is varied from one-half to four times that of the dc level. At high modulation frequencies, a regular pulse train is not generated unless the ac amplitude is large enough. At all modulation frequencies, the transverse spatial profile switches from single-mode to multiple-mode pattern as the ac pumping level is increased. Optical pulse widths vary in the range 5-30 ps. with the pulse width decreasing when either the frequency is increased or the ac amplitude is decreased. The numerical modeling uses an approximation form of the semiconductor Maxwell-Bloch equations. Temporal evolution of the spatial profiles of the laser (and of carrier density) is determined without any assumptions about the type or number of modes. Keywords: VCSELs, current modulation, gain switching, transverse mode dynamics, computational modeling

Goorjian, Peter M.↗
DOE OSTI2024

Effects of low-frequency voltage on nonlinear standing wave excitation, plasma uniformity, and ion dynamics in dual-frequency asymmetric capacitive discharges

Abstract It is known that in very-high-frequency (VHF) capacitively coupled plasmas, the higher harmonics generated by nonlinear sheath motion can enhance the standing wave effect (SWE), which can lead to center-peaked plasma density profiles. In this work, an improved nonlinear electromagnetic model incorporating a transmission line model, an electron momentum balance model, a bulk plasma model, a collisionless nonlinear numerical sheath model, and an ion Monte-Carlo collision (MCC) model is developed to study the effects of low-frequency (LF) voltage V L on the nonlinear standing wave excitation, plasma uniformity, and ion energy and angular distribution functions (IEDFs and IADFs) in dual-frequency (DF) asymmetric capacitive argon discharges at relatively low pressure of 3 Pa. The plasma diffusion in the radial direction and ion dynamics within the LF oscillating sheath are self-consistently considered. The LF voltage V L at 2 MHz varies from 0 to 700 V while the HF voltage V H at 60 MHz is fixed at 100 V. Simulation results indicate that without the addition of an LF source (i.e. V L = 0 V), there are a considerable number of high-order harmonics with short wavelengths, leading to significant SWE and central peak in the radial plasma density profile. Nevertheless, the high-order harmonic excitations tend to be weakened and merely occur around the phase of the full LF sheath collapse due to a shorter characteristic damping time of the surface waves as V L increases. This, combined with increased surface wavelengths of both the driving frequency and the higher harmonics at a higher V L , leads to suppressed standing waves and improved plasma uniformity. Meanwhile, the simulations show that both the low and the high energy peaks of IEDF move towards higher energies, and the energy peak separation width ΔEbecomes wider with the increase of V L . The IEDF at the radial center of the powered electrode exhibits a broader ΔEthan that at the edge. For the IADF, an increased V L results in more ions incident on the electrode with a smaller deflection angle. Because of a thinner sheath and a higher sheath voltage at the electrode center, the peak value of IADF at the electrode center is greater than that at the edge.

Physics↗
DOE OSTI2016

The Free Energy of Small Solute Permeation through the Escherichia coli Outer Membrane Has a Distinctly Asymmetric Profile

Permeation of small molecules across cell membranes is a ubiquitous process in biology and is dependent on the principles of physical chemistry at the molecular level. Here we use atomistic molecular dynamics simulations to calculate the free energy of permeation of a range of small molecules through a model of the outer membrane of Escherichia coli, an archetypical Gram-negative bacterium. The model membrane contains lipopolysaccharide (LPS) molecules in the outer leaflet and phospholipids in the inner leaflet. Our results show that the energetic barriers to permeation through the two leaflets of the membrane are distinctly asymmetric; the LPS headgroups provide a less energetically favorable environment for organic compounds than do phospholipids. In summary, we provide the first reported estimates of the relative free energies associated with the different chemical environments experienced by solutes as they attempt to cross the outer membrane of a Gram-negative bacterium. Furthermore, these results provide key insights for the development of novel antibiotics that target these bacteria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗