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NASA NTRS1996

User's Manual for FOMOCO Utilities-Force and Moment Computation Tools for Overset Grids

In the numerical computations of flows around complex configurations, accurate calculations of force and moment coefficients for aerodynamic surfaces are required. When overset grid methods are used, the surfaces on which force and moment coefficients are sought typically consist of a collection of overlapping surface grids. Direct integration of flow quantities on the overlapping grids would result in the overlapped regions being counted more than once. The FOMOCO Utilities is a software package for computing flow coefficients (force, moment, and mass flow rate) on a collection of overset surfaces with accurate accounting of the overlapped zones. FOMOCO Utilities can be used in stand-alone mode or in conjunction with the Chimera overset grid compressible Navier-Stokes flow solver OVERFLOW. The software package consists of two modules corresponding to a two-step procedure: (1) hybrid surface grid generation (MIXSUR module), and (2) flow quantities integration (OVERINT module). Instructions on how to use this software package are described in this user's manual. Equations used in the flow coefficients calculation are given in Appendix A.

Chan, William M.↗

NASA NTRS2005

Regression Analysis of Long-Term Profile Ozone Data Set from BUV Instruments

We have produced a profile merged ozone data set (MOD) based on the SBUV/SBUV2 series of nadir-viewing satellite backscatter instruments, covering the period from November 1978 - December 2003. In 2004, data from the Nimbus 7 SBUV and NOAA 9, ll, and 16 SBUV/2 instruments were reprocessed using the Version 8 (V8) algorithm and most recent calibrations. More recently, data from the Nimbus 4 BUT instrument, which was operational from 1970 - 1977, were also reprocessed using the V8 algorithm. As part of the V8 profile calibration, the Nimbus 7 and NOAA 9 (1993-1997 only) instrument calibrations have been adjusted to match the NOAA 11 calibration, which was established based on comparisons with SSBUV shuttle flight data. Differences between NOAA 11, Nimbus 7 and NOAA 9 profile zonal means are within plus or minus 5% at all levels when averaged over the respective periods of data overlap. NOAA 16 SBUV/2 data have insufficient overlap with NOAA 11, so its calibration is based on pre-flight information. Mean differences over 4 months of overlap are within plus or minus 7%. Given the level of agreement between the data sets, we simply average the ozone values during periods of instrument overlap to produce the MOD profile data set. Initial comparisons of coincident matches of N4 BUV and Arosa Umkehr data show mean differences of 0.5 (0.5)% at 30km; 7.5 (0.5)% at 35 km; and 11 (0.7)% at 40 km, where the number in parentheses is the standard error of the mean. In this study, we use the MOD profile data set (1978-2003) to estimate the change in profile ozone due to changing stratospheric chlorine levels. We use a standard linear regression model with proxies for the seasonal cycle, solar cycle, QBO, and ozone trend. To account for the non-linearity of stratospheric chlorine levels since the late 1990s, we use a time series of Effective Chlorine, defined as the global average of Chlorine + 50 * Bromine at 1 hPa, as the trend proxy. The Effective Chlorine data are taken from the 3-D Goddard CTM. We will show the latest trend results using this statistical model. In addition, the Nimbus 4 BUV data offer an opportunity to test the physical properties of our statistical model. From ground-based comparisons we will establish an uncertainty range for the Nimbus 4 data. We then extrapolate our statistical model fit backwards in time and compare to the Nimbus 4 data. We compare the characteristics of the residual, defined as the difference between the data and statistical regression fit, during the Nimbus 4 time period and the 1978-2003 period over which the statistical model coefficients were estimated, and present these results.

Stolarski, Richard S.↗

NASA NTRS2008

WGM Resonators for Terahertz-to-Optical Frequency Conversion

Progress has been made toward solving some practical problems in the implementation of terahertz-to-optical frequency converters utilizing whispering-gallery-mode (WGM) resonators. Such frequency converters are expected to be essential parts of non-cryogenic terahertz- radiation receivers that are, variously, under development or contemplated for a variety of applications in airborne and spaceborne instrumentation for astronomical and military uses. In most respects, the basic principles of terahertz-to-optical frequency conversion in WGM resonators are the same as those of microwave (sub-terahertz)-to-optical frequency conversion in WGM resonators, various aspects of which were discussed in the three preceeding articles. To recapitulate: In a receiver following this approach, a preamplified incoming microwave signal (in the present case, a terahertz signal) is up-converted to an optical signal by a technique that exploits the nonlinearity of the electromagnetic response of a whispering-gallery-mode (WGM) resonator made of LiNbO3 or another suitable electro-optical material. Upconversion takes place by three-wave mixing in the resonator. To ensure the required interaction among the optical and terahertz signals, the WGM resonator must be designed and fabricated to function as an electro-optical modulator while simultaneously exhibiting (1) resonance at the required microwave and optical operating frequencies and (2) phase matching among the microwave and optical signals circulating in the resonator. Downstream of the WGM resonator, the up-converted signal is processed photonically by use of a tunable optical filter or local oscillator and is then detected. The practical problems addressed in the present development effort are the following: Satisfaction of the optical and terahertz resonance-frequency requirement is a straightforward matter, inasmuch as the optical and terahertz spectra can be measured. However, satisfaction of the phase-matching requirement is more difficult. The approach followed in the present development is to perform computer simulations of the microwave and optical signals circulating in the resonator to test for phase matching. To enable excitation of the terahertz WGM resonator mode, it is also necessary to ensure phase matching between that mode and the incoming terahertz radiation. In the present development, the incoming signal is coupled into the WGM resonator via a tapered waveguide in the form of a fused silica rod. The phase-matching requirement is satisfied at one point along the taper; the rod is positioned with this point in proximity to the WGM resonator. To maximize the conversion efficiency, it is necessary to maximize the spatial overlap among the terahertz and optical modes in the WGM resonator. In the absence of a special design effort to address this issue, there would be little such overlap because, as a consequence of a large difference between wavelengths, the optical and terahertz modes would be concentrated at different depths from the rim of a WGM resonator. In the present development, overlap is ensured by constructing the WGM resonator as a ring (see figure) so thin that the optical and terahertz modes are effectively forced to overlap.

Strekalov,Dmitry↗

NASA NTRS2012

Evidence of Multiple Reconnection Lines at the Magnetopause from Cusp Observations

Recent global hybrid simulations investigated the formation of flux transfer events (FTEs) and their convection and interaction with the cusp. Based on these simulations, we have analyzed several Polar cusp crossings in the Northern Hemisphere to search for the signature of such FTEs in the energy distribution of downward precipitating ions: precipitating ion beams at different energies parallel to the ambient magnetic field and overlapping in time. Overlapping ion distributions in the cusp are usually attributed to a combination of variable ion acceleration during the magnetopause crossing together with the time-of-flight effect from the entry point to the observing satellite. Most "step up" ion cusp structures (steps in the ion energy dispersions) only overlap for the populations with large pitch angles and not for the parallel streaming populations. Such cusp structures are the signatures predicted by the pulsed reconnection model, where the reconnection rate at the magnetopause decreased to zero, physically separating convecting flux tubes and their parallel streaming ions. However, several Polar cusp events discussed in this study also show an energy overlap for parallel-streaming precipitating ions. This condition might be caused by reopening an already reconnected field line, forming a magnetic island (flux rope) at the magnetopause similar to that reported in global MHD and Hybrid simulations

flux transfer events↗

NASA NTRSDate not supplied

RESIDUAL DEFORMATION ANALYSIS IN COMPOSITE SHELL STRUCTURES MANUFACTURED USING AUTOMATED FIBER PLACEMENT

The manufacturing of composites typically produces residual stresses that can significantly affect the final shape of the structure. The process of automated fiber placement (AFP) has become a prominent manufacturing technique in developing layups with tailored, variable stiffness morphology. The steered patterns of fiber tows with and without overlaps produce residual deformations that are distinctive from traditional layups. Digital image correlation was used to measure the AFP lamina coefficients of thermal expansion, which were incorporated into finite element analyses (FEA) to model the cooling phase of the cure cycle. The effects of nonlinear analysis and temperature-dependent lamina properties calculated using self-consistent field micromechanics, on the resulting residual deformation of shells, were also modeled. The predicted residual deformation was analyzed by considering out-of-roundness in cylindrical shells and compared to the experimental results. The shell FEA results were well-correlated with the overall deformed shape of the AFP cylinder with overlaps, while the shell FEA model of the AFP cylinder without overlaps did not show as good of qualitative match of the deformation pattern. Analytical correlation with measured results were insensitive to material softening at elevated temperatures, geometric nonlinearities, and variations in measured lamina thermal properties. To improve the accuracy of the residual deformation analysis, these results suggest that the thermo-chemical shrinkages preceding the cooldown should be considered, as well as possible variations in ply level microstructure due to the presence of the embedded fiber tow gaps and overlaps.

Composites↗

NASA NTRS2021

The role of analysis error in the convergence of reanalysis production streams in MERRA-2

Due to production time constraints, most reanalyses are produced in multiple parallel streams instead of a single continuous one. These streams cover separate segments of the reanalysis time period with short overlaps to allow reconstruction of the official record. A fundamental assumption justifying this approach is that the streams will be assimilating the same observations during the periods where they overlap, and so will eventually converge to a similar atmospheric state, making discontinuities at stream junctions negligible. This assumption is revisited in this work by examining the impact of analysis error on the differences between MERRA-2 overlapping streams in three historical periods. Comparison results are shown in terms of standard deviations of stream differences as well as the spectral decomposition of the variance of their differences. Residual differences were found at the end of each year of overlap, with larger values observed in the earlier segments of the presatellite era. By drawing parallels with analysis error statistics estimated from the GMAO OSSE system, these differences are shown to reflect the varying constraint of data with the varying observing network, and to further carry the imprint of errors that the data assimilation process is not able to mitigate. As such, they are unlikely to be reduced by longer spinup periods. The ability of data assimilation to ensure continuity in the parallel streams is put into question when the observing system coverage is inadequate or simply when the data assimilation system as a whole is suboptimal.

Amal El Akkraoui↗

DOE OSTI2026

Exact chiral symmetry with quantum signal processing

We give a quantum signal processing (QSP) algorithm for the overlap fermion Hamiltonian which preserves the Ginsparg-Wilson relation up to a controllable error $ε_e$. Quantum simulations of Dirac fermions with exact chiral symmetry are thus nearly free: applying the overlap Hamiltonian costs only a factor logarithmic in $ε_e$ more than the Wilson-Dirac Hamiltonian. Comparing to domain-wall fermions, a mild overhead is found in circuit complexity while reducing qubit costs. We show how QSP effectively constructs an extra dimension when simulating the overlap operator, illustrating that the scaling of quantum algorithms reflects the deeper physics of overlap fermions arising at the boundary of domain-wall fermions.

Lamm, Henry [Fermilab] (ORCID:0000000330330791)↗

DOE OSTI2022

Conversion of Classical Light Emission from a Nanoparticle‐Strained WSe 2 Monolayer into Quantum Light Emission via Electron Beam Irradiation

Abstract Solid‐state single photon emitters (SPEs) within atomically thin transition metal dichalcogenides (TMDs) have recently attracted interest as scalable quantum light sources for quantum photonic technologies. Among TMDs, WSe 2 monolayers (MLs) are promising for the deterministic fabrication and engineering of SPEs using local strain fields. The ability to reliably produce isolatable SPEs in WSe 2 is currently impeded by the presence of numerous spectrally overlapping states that occur at strained locations. Here nanoparticle (NP) arrays with precisely defined positions and sizes are employed to deterministically create strain fields in WSe 2 MLs, thus enabling the systematic investigation and control of SPE formation. Using this platform, electron beam irradiation at NP‐strained locations transforms spectrally overlapped sub‐bandgap emission states into isolatable, anti‐bunched quantum emitters. The dependence of the emission spectra of WSe 2 MLs as a function of strain magnitude and exposure time to electron beam irradiation is quantified and provides insight into the mechanism for SPE production. Excitons selectively funnel through strongly coupled sub‐bandgap states introduced by electron beam irradiation, which suppresses spectrally overlapping emission pathways and leads to measurable anti‐bunched behavior. The findings provide a strategy to generate isolatable SPEs in 2D materials with a well‐defined energy range.

2D material↗

DOE OSTI2020

Covalency in Actinide Compounds

Covalency in actinides has emerged as a resounding research topic on account of the technological importance in separating minor actinides from lanthanides for spent nuclear fuel processing, and utilization of their distinct bonding properties has been realized as a route towards overcoming this challenge. Because of the limited radial extent of the 4f orbitals, there is almost no 4f electron participation in bonding in lanthanides; this is not the case for the actinides, which have extended 5f orbitals that are capable of overlapping with ligand orbitals, although not to the degree of overlap as in the d orbitals of transition metals. In this concept paper, we provide a general description of covalency in actinide compounds. After introducing two main approaches to enhance covalency, either by exploiting increased orbital overlap or decreasing energy differences between the orbitals causing orbital energy degeneracy, we show the current state of the field using several examples from the recent literature. Here, we will conclude by proposing the use of actinide chalcogenides as a convenient auxiliary tool to study covalency in actinide compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Measuring Thread Timing to Assess the Feasibility of Early-Bird Message Delivery Across Systems and Scales

Early-bird communication is a communication/computation overlap technique that leverages fine-grained communication to improve application run-time. Communication is divided such that each individual thread can initiate transmission of its portion of the data upon completion rather than waiting for a dedicated communication phase. The benefit of early-bird communication depends on the completion timing of the individual threads: On the one hand, if all threads are complete at nearly the same time, the overheads of sending multiple messages will accumulate, leading to performance that is worse than if a single message had been sent. On the other hand, if thread completions are spread out in time, those that complete earlier can send data while others continue working, leading to performance that is better than if a single message had been sent. The challenge is that the completion times are currently unknown and can vary based on application, problem size, system software, and underlying hardware. In this paper, we address this lacuna by measuring and evaluating the potential overlap afforded by early-bird communication for a selection of proxy applications. These measurements help us understand whether a given application could benefit from early-bird communication. Here, we present our technique for gathering this data and evaluate data collected from three proxy applications: MiniFE, MiniMD, and MiniQMC. Each application is run on three systems with distinct CPU architectures and strong scales across three run sizes. To characterize the behavior of these workloads, we study the trends of thread timings at both a macro level, across all threads across all runs of an application, and a micro level, that is, within a single process of a single run. We observe that our tested applications exhibit significantly different thread arrival distributions. The machine used had a significant impact, with the window of potential overlap varying by as much as an order of magnitude.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Nonoverlapping block smoothers for the Stokes equations

Overlapping block smoothers efficiently damp the error contributions from highly oscillatory components within multigrid methods for the Stokes equations but they are computationally expensive. This paper is concentrated on the development and analysis of new block smoothers for the Stokes equations that are discretized on staggered grids. These smoothers are nonoverlapping and therefore desirable due to reduced computational costs. Traditional geometric multigrid methods are based on simple pointwise smoothers. However, using multigrid methods to efficiently solve more difficult problems such as the Stokes equations leads to computationally more expensive smoothers, for example, overlapping block smoothers. Nonoverlapping smoothers are less expensive, but have been considered less efficient in the literature. In this paper, we develop new nonoverlapping smoothers, the so-called triad-wise smoothers, and show their efficiency within multigrid methods to solve the Stokes equations. In addition, we compare overlapping and nonoverlapping smoothers by measuring their computational costs and analyzing their behavior by the use of local Fourier analysis.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Strongly vs. weakly coupled in-medium showers: energy stopping in large-Nf QED

Abstract Inside a medium, showers originating from a very high-energy particle may develop via medium-induced splitting processes such as hard bremsstrahlung or pair production. During shower development, two consecutive splittings sometimes overlap quantum mechanically, so that they cannot be treated independently. Some of these effects can be absorbed into an effective value of a medium parameter known as$$ \hat{q} $$ q ̂ . Previous calculations (with certain simplifying assumptions) have found that, after adjusting the value of$$ \hat{q} $$ q ̂ , the leftover effect of overlapping splittings is quite small for purely gluonic large-N c showers but is very much larger for large-N f QED showers, at comparable values ofNα. Those works did not quite make for apples-to-apples comparisons: the gluon shower work investigated energy deposition from a gluon-initiated shower, whereas the QED work investigated charge-deposition from an electron-initiated shower. As a first step to tighten up the comparison, this paper investigates energy deposition in the QED case. Along the way, we develop a framework that should be useful in the future to explore whether the very small effect of overlapping splitting in purely gluonic showers is an artifact of having ignored quarks.

Physics↗

DOE OSTI2025

Cosmohedra

It has been a long-standing challenge to find a geometric object underlying the cosmological wavefunction for Tr(ϕ 3 ) theory, generalizing associahedra and surfacehedra for scattering amplitudes. In this note, we describe a new class of polytopes — “cosmohedra” — that provide a natural solution to this problem. The faces of associahedra capture the combinatorics of non-overlapping chords of the momentum polygon, reflecting all partial factorizations of amplitudes. Cosmohedra are far richer — instead of non-overlapping chords, their faces capture the “russian doll” structure of non-overlapping subpolygons that determine the wavefunction. We show that cosmohedra are intimately related to associahedra, obtained by “blowing up” faces of the associahedron in a simple way. We give a full combinatorial description of cosmohedron faces and their factorization properties, and provide an explicit realization in terms of facet inequalities that further “shave” the facet inequalities of the associahedron. We also discuss a novel way for computing the wavefunction from cosmohedron geometry that extends the usual connection with polytope canonical forms. We illustrate cosmohedra with examples at tree-level and one loop; the close connection to surfacehedra suggests the generalization to all loop orders. Moving beyond the wavefunction, we briefly describe “cosmological correlahedra” for full correlators, which are one higher-dimensional polytopes, interpolating between associahedra and cosmohedra on opposite facets in an extra direction associated with the total energy. We speculate on how the existence of cosmohedra might suggest a “stringy” formulation for the cosmological wavefunction/correlators, generalizing the way in which the Minkowski sum decomposition of associahedra naturally extend particle to string amplitudes.

Scattering Amplitudes↗

DOE OSTI2024

Grain structure and texture selection regimes in metal powder bed fusion

Additive manufacturing (AM) offers opportunities to produce complex part geometries not possible with conventional processing and in some cases even improve part performance. However, adoption has been slowed by difficulties assessing microstructure variability and there is no straightforward approach to relate processing to grain structure characteristics. In this study, datasets from AdditiveFOAM heat transport simulations of laser powder bed fusion (LPBF) are used to drive ExaCA simulations of grain structure. The GPU utilization of ExaCA and an algorithmic update for modeling melt pool overlap region solidification enabled rapid and parallel simulation across a wider range of process conditions than previously explored with cellular automata-based solidification models. A texture selection angle $θ_s$ is defined based on melt pool overlap geometry, and the range of $θ_s$ over which a commonly observed texture transition occurs in characterized AM builds was well-reproduced by ExaCA simulations over a wide range of melt pool shape, hatch spacing, and layer height. ExaCA simulations with 90 degree rotation of the scan direction on every other layer reproduced a number of trends from the AM literature including grain refinement, the dominance of layers with larger melt pools on the final grain structure, and the weakening or strengthening of texture depending on odd and even layer melt pool overlap geometry. EBSD data from a benchmark AM part is used to validate the simulated mechanism of a layer rotation-induced texture strengthening effect. Importantly, these results expand the understanding of the mechanisms for texture selection in alloys with cubic crystal symmetry and offer an approach to easily evaluate processing conditions. With this new understanding, these modeling tools will enable anticipation of previously unexpected variations in grain structure and target specific microstructures and properties.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A heuristic tool to assess regional impacts of renewable energy infrastructure on conservation areas

Wind and hydropower are important renewable components of national energy portfolios, but their infrastructure negatively affects biodiversity. Regional development requires identification of scenarios that minimize the cumulative impacts of multiple facilities. We introduce the cumulative impact plot (CIP) to quantify cumulative impacts of renewable energy development within a region. Summed impacts of facilities are plotted as a function of the number of facilities, with facilities ranked by increasing (the best-case scenario) or decreasing (worst-case scenario) individual impact. These curves represent lower and upper bounds to which alternative development scenarios (e.g., facilities ranked by generating capacity) can be compared. We used CIPs to assess overlap of potential wind and hydropower facilities with two types of conservation area in the United States: (1) federally protected lands and (2) critical habitats of federally threatened and endangered species. Here, we evaluated two alternative scenarios: facilities ranked by (A) decreasing generating capacity and (B) increasing distance from urban centers. Differences between the best-case and worst-case scenarios were large, thus revealing opportunities to develop facilities with limited impact on conservation areas. Alternative scenarios maximizing energy density generally resulted in conservation area overlap intermediate to best-case and worst-case scenarios. CIPs can also identify the proportion of wind versus hydropower favored under alternative scenarios. Build-out scenarios aimed at minimizing conservation area overlap favor hydropower, whereas alternative scenarios favor wind power. We conclude that CIPs can (1) complement—but should not replace—project-level environmental impact assessment, (2) integrate strategic, cumulative, and scenario-based assessments, and (3) harness rapidly growing geospatial data.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Accelerating Multivariate Functional Approximation Computation with Domain Decomposition Techniques⋆

Modeling large datasets through Multivariate Functional Approximations (MFA) provide an elegant way to handle many visualization and scientific analysis workflows. The process necessitates scalable data partitioning methods to compute MFA representations efficiently without compromising the accuracy or continuity of the reconstructed solution. We propose a domain -decomposed method for computing the MFA with B -spline bases, which reduces the total work per task and uses a restricted Additive Schwarz (RAS) method to converge the control point data degrees -of -freedom along subdomain boundaries. We provide an in-depth analysis of the parallel approach with domain decomposition solvers, aiming to minimize local subdomain error residuals and recover high -order continuity at subdomain interfaces with appropriate choices of knot overlaps. The communication cost, determined by the overlap regions in the RAS implementation, is optimized to recover the numerical error profile of the single subdomain case. Our proposed method stands in contrast to previous methods, which typically only recover either C 0 or at best C 1 continuity for arbitrary B -spline degree expansions, or those that require post -processing to blend discontinuities in the reconstructed data. We demonstrate the effectiveness of our approach using analytical and real -world datasets in 1D, 2D, and 3D through both strong and weak scaling studies. The performance results indicate that the overall cost of computing the approximation is directly proportional to the underlying nearest -neighbor communication implementation, and is only weakly dependent on the overlap region size that determines the size of the messages. This finding underscores the efficiency and scalability of our proposed method, making it a promising solution for handling large datasets in scientific workflows.

additive Schwarz solvers↗

DOE OSTI2024

Elucidating Anomalous Intensity Ratios in Chlorine L-Edge X-ray Absorption Spectroscopy: Multiplet Effects and Core Rydberg Transitions

A relativistic core–valence-separated equation-of-motion coupled cluster (CVS-EOM-CC) study of chlorine L 2,3 -edge X-ray absorption near-edge structure (XANES) spectra using CH 3 Cl and CH 2 ICl as representative molecules is reported. The nearly identical intensity for the main features in the L 2 - and L 3 -edge XANES spectra is attributed to multiplet effects and the overlap between core–valence and core Rydberg transitions. The multiplet effects originating from the interaction between the core hole and the C–Cl σ* orbitals account for around half of the deviation of the L 3 and L 2 intensity ratio from the 2:1 ratio of the numbers of 2p 3/2 and 2p 1/2 electrons. The 2p 3/2 → 4s core Rydberg transitions are shown to overlap with the 2p 1/2 → σ* transitions and contribute to the other half of the intensity anomaly. Here, we demonstrate that triple excitations in CVS-EOM-CC calculations play important roles in accurate simulation of the overlap between the 2p 1/2 → σ* and 2p 3/2 → 4s transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Hydrophilic and Apolar Hydration in Densely Grafted Cationic Brushes and Counterions with Large Mobilities

We employ all-atom molecular dynamics (MD) simulation framework to unravel water microstructure and ion properties for cationic [Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride] (PMETAC) brushes with chloride ions as counterions. First, we identify locally separate water domains (or first hydration shells) each around the {N(CH 3 ) 3 } + and the C=O functional groups of the PMETAC chain and one around the Cl - ion. These first hydration shells around the respective moieties overlap and the extent of the overlap depends on the nature of the species triggering it. Second, despite the overlap, the water molecules in these domains demonstrate disparate properties dictated by the properties of the atoms/groups around which they are located. For example, the presence of the methyl groups make the {N(CH 3 ) 3 } + group trigger apolar hydration as evidenced by the corresponding orientation of the dipole of the water molecules around the {N(CH 3 ) 3 } + moiety. These water molecules around the N(CH 3 ) 3 } + group also have enhanced tetrahedrality as compared to the water molecules constituting the hydration layer around the C=O group and the Cl - counterion. Our simulations also identify that there is an intervening water layer between the Cl - ion and {N(CH 3 ) 3 } + group: this layer prevents the Cl - ion from coming very close to the {N(CH 3 ) 3 } + group. As a consequence, there is a significantly large mobility of the Cl - ions inside the PMETAC brush layer. Furthermore, the C=O group of the PE chain, due to the partial negative charge on the oxygen atom and the specific structure of the PMETAC brush system, demonstrates strongly hydrophilic behavior and enforces a specific dipole response of water molecules analogous to that experienced by water around anionic species of high charge density. As a result, our findings confirm that PMETAC brushes undergo hydrophilic hydration at one site, apolar hydration at another site, and ensures large mobility of the supported Cl- counterions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗