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NASA NTRS1999

Multiphysics Simulation of Active Hypersonic Lip Cooling

This article describes the application of the Multidisciplinary Analysis (MDA) solver, Spectrum, in analyzing a hydrogen-cooled hypersonic cowl leading-edge structure. Spectrum, a multiphysics simulation code based on the finite element method, addresses compressible and incompressible fluid flow, structural, and thermal modeling, as well as the interactions between these disciplines. Fluid-solid-thermal interactions in a hydrogen impingement-cooled leading edge are predicted using Spectrum. Two- and semi-three-dimensional models are considered for a leading edge impingement coolant, concept under either specified external heat flux or aerothermodynamic heating from a Mach 5 external flow interaction. The solution accuracy is demonstrated from mesh refinement analysis. With active cooling, the leading edge surface temperature is drastically reduced from 1807 K of the adiabatic condition to 418 K. The internal coolant temperature profile exhibits a sharp gradient near channel/solid interface. Results from two different cooling channel configurations are also presented to illustrate the different behavior of alternative active cooling schemes.

Melis, Matthew E.↗

DOE OSTI2013

Acoustically Driven Vibrations in Cylindrical Structures

The purpose of this investigation is to explore the interaction of acoustics and vibration in fluid-filled cylindrical structures. Our emphasis is on describing longitudinal (axial) propagation within the structure for acoustic signals that enter externally. This paper reviews the historical and theoretical treatments of the relevant phenomenon important to the propagation of these signals along pipe structures. Our specific contribution is a detailed analysis of how external acoustic signals are coupled to a free standing pipe. There have been numerous phenomena for which these analyses are applicable. They have ranged from physical property measurements, to indoor environmental noise abatement, and onto quite significant explorations of active and passive submerged structures.

42 ENGINEERING↗

DOE OSTI2025

Probing Carbon Mineralization Mechanisms in Pore and Bulk Fluids by Harnessing Architected Calcium Silicates

The ability to synthesize materials with well-controlled pore structures gives us unprecedented control over probing fluid interactions with reactive interfaces and advancing calibrated insights into coupled chemo-morphological interactions. One of the primary challenges in developing crystalline silicate materials lies in achieving ordered pore structures. Existing approaches of producing amorphous mesoporous metal silicates via sol–gel methods and heat-treatment of these materials to produce crystalline phases cause the pore structures in the amorphous phases to collapse. To overcome this challenge, carbon coating of amorphous mesoporous calcium silicate particles is carried out to retain the pore structure, while the material is heated to produce crystalline calcium silicate with calcium sulfate inclusions. The pore diameter in these materials is about 3.9 nm, with a surface area and a pore volume of 28.75 m 2 /g and 0.092 cm 2 /g, respectively. The mechanisms of carbon mineralization are investigated by reacting architected calcium silicate with 1 M Na 2 CO 3 and monitoring the evolution in the structural phases using operando wide-angle X-ray scattering (WAXS) measurements. Formation of stable calcium carbonate polymorph or calcite and metastable calcium carbonate polymorph or vaterite in pore and bulk fluids, respectively, resulting from the reaction between Na 2 CO 3 and CaSiO 3 , are noted. The mechanisms associated with carbon mineralization are delineated using ReaxFF molecular dynamics (MD) simulations. The surface dissolution reaction is initiated by 2H + ions that replace a Ca 2+ ion in the Ca–silicate matrix. Ca 2+ ions in the solution initially react with water to form calcium hydroxide and eventually form calcium (bi)carbonate. A slow and gradual increase in the formation of sodium silicate in the solution resulting from the reactions of silicic acid or the silicon dioxide reaction with sodium hydroxide is noted. When carbon mineralization occurs in environments bearing interfacial fluids, calcite is the dominant calcium carbonate polymorph, as determined using experiments with pore fluids and molecular-scale simulations. In conclusion, these studies provide fundamental insights into the mechanisms underlying the carbon mineralization of calcium silicate informed by experiments and molecular-scale simulations.

Calcium↗

DOE OSTI2021

Building Neutron Scattering Infrastructure in Louisiana for Advanced Materials (Final Report)

The main objective of the Louisiana Consortium for Neutron Scattering (LaCNS) is to build a major neutron scattering infrastructure capable of treating both soft and hard materials. The goal is to create a sustainable effort having the quality, breadth, and depth necessary to produce competitive proposals including collaborative and center type proposals. Our scientific aim is to understand the role of coupling in emergent complex materials and its impact on the structure/property relationship and to explore how to tune the key couplings to guide the design of materials with the desired properties. This naturally includes building a base of users of the Spallation Neutron Source (SNS) and the High Flux Isotope Reactor (HFIR) in Louisiana; to train highly talented graduate and post-doctoral students in synthesis, neutron scattering, and simulation and modeling techniques, thereby helping to produce the next generation of scientist who use neutron scattering techniques as a crucial part of their research. The goal of our hard matter program is to understand the interplay between spin, charge, orbital, and lattice degrees of freedom in carefully selected complex materials. We have made considerable progress on number of complex systems including the oxide Sr3(Ru1-xMnx)2O7 where short-range magnetic ordering with anisotropic spin texture is initiated at the metal-insulator transition that clearly indicates a strong spin-charge coupling. Another critical area is in quantum materials. For example, in the topological semimetal BaMnSb2, we found a 3D canted antiferromagnetic Weyl semimetal with a 2D electronic structure and a nontrivial Berry phase. In addition, in the hexagonal chiral Mn1/3NbS2 system, we found soliton/soliton and soliton/antisoliton domain walls where the application of small fields or small currents can be used to control nanoscopic magnetic domains where the control of domain walls is crucially important for information storage. In addition, chemical transformation investigations were performed on the VISION instrument at Spallation Neutron Source (SNS). The soft matter effort was focused on understanding the role of non-covalent interactions on the structure and dynamics of fluid-based soft matter. One key focus was on sequence-defined (SD) amphiphilic peptoid polymers that allow encoding of molecular interactions and thereby systematic investigations of how charge directs the solution self-assembly of amphiphilic polymers in water. Another important area was on the dynamics of lipids self-assembled into membranes for exploring the permeability and mechanical using both neutron spin echo (NSE) spectroscopy and quasielastic neutron scattering (QENS) to distinguished between viscoelasticity and permeability at the molecular scale. Overall, the LaCNS project was quite successful, generating 145 publications and 245 presentations. Our graduate and post-doctoral students were well trained resulting in positions in national laboratories (Oak Ridge National Laboratory (ORNL), Argonne National Laboratory and Los Alamos National Laboratory), major research universities, and industry. We also developed a uniaxial pressure cell along with ORNL for SNS. A critical goal of this project was to establish a foundation for competing nationally in federally funded research programs. To this end, we were quite successful in generating over twenty-two federally and non-federally funded grants including awards from NSF, DOE, and DOD, and two early career awards. Equally important, we were able to secure a key major piece of instrumentation via a large ARO grant for a state-of-the-art electron microscope.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Technology Benefit Estimator (T/BEST): User's Manual

The Technology Benefit Estimator (T/BEST) system is a formal method to assess advanced technologies and quantify the benefit contributions for prioritization. T/BEST may be used to provide guidelines to identify and prioritize high payoff research areas, help manage research and limited resources, show the link between advanced concepts and the bottom line, i.e., accrued benefit and value, and to communicate credibly the benefits of research. The T/BEST software computer program is specifically designed to estimating benefits, and benefit sensitivities, of introducing new technologies into existing propulsion systems. Key engine cycle, structural, fluid, mission and cost analysis modules are used to provide a framework for interfacing with advanced technologies. An open-ended, modular approach is used to allow for modification and addition of both key and advanced technology modules. T/BEST has a hierarchical framework that yields varying levels of benefit estimation accuracy that are dependent on the degree of input detail available. This hierarchical feature permits rapid estimation of technology benefits even when the technology is at the conceptual stage. As knowledge of the technology details increases the accuracy of the benefit analysis increases. Included in T/BEST's framework are correlations developed from a statistical data base that is relied upon if there is insufficient information given in a particular area, e.g., fuel capacity or aircraft landing weight. Statistical predictions are not required if these data are specified in the mission requirements. The engine cycle, structural fluid, cost, noise, and emissions analyses interact with the default or user material and component libraries to yield estimates of specific global benefits: range, speed, thrust, capacity, component life, noise, emissions, specific fuel consumption, component and engine weights, pre-certification test, mission performance engine cost, direct operating cost, life cycle cost, manufacturing cost, development cost, risk, and development time. Currently, T/BEST operates on stand-alone or networked workstations, and uses a UNIX shell or script to control the operation of interfaced FORTRAN based analyses. T/BEST's interface structure works equally well with non-FORTRAN or mixed software analysis. This interface structure is designed to maintain the integrity of the expert's analyses by interfacing with expert's existing input and output files. Parameter input and output data (e.g., number of blades, hub diameters, etc.) are passed via T/BEST's neutral file, while copious data (e.g., finite element models, profiles, etc.) are passed via file pointers that point to the expert's analyses output files. In order to make the communications between the T/BEST's neutral file and attached analyses codes simple, only two software commands, PUT and GET, are required. This simplicity permits easy access to all input and output variables contained within the neutral file. Both public domain and proprietary analyses codes may be attached with a minimal amount of effort, while maintaining full data and analysis integrity, and security. T/BESt's sotware framework, status, beginner-to-expert operation, interface architecture, analysis module addition, and key analysis modules are discussed. Representative examples of T/BEST benefit analyses are shown.

Generazio, Edward R.↗

DOE OSTI2021

Influence of microstructure on replacement and porosity generation during experimental dolomitization of limestones

Replacement reactions commonly alter the multiscale pore structures of rocks during fluid-rock interactions. Analysis of these processes in various model fluid-rock systems during controlled laboratory experiments provides insights into the origins of microstructures found in natural materials. This study focused on understanding the effects of initial starting material permeability and resultant differences in transport pathways on porosity and mineralogical changes during limestone dolomitization.A series of replacement experiments (32–317 days in duration) have been conducted in which 1.59 cm (5/8 in.) diameter cores of two different limestones were reacted with saturated MgCl2 solutions at 200 °C. The Texas Cream (Austin Chalk) is a high-porosity, high-permeability limestone, whereas both the porosity and permeability of the Carthage Marble (Burlington Limestone) are relatively low. Altered limestones were imaged using scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM-EDX), Time-of-Flight Secondary Ion Mass Spectrometry (ToF–SIMS) and electron microprobe analysis (EMPA). A representative grain boundary of the low-porosity limestone was targeted for a focused ion beam (FIB) lift-out and characterized using transmission electron microscopy (TEM). These results were coupled with analyses of radial changes in the porosity distribution of the core derived from X-ray and neutron small- and ultra-small angle scattering ((U)SANS/(U)SAXS).The high-porosity/permeability limestone showed a four times faster bulk replacement rate than the lower-porosity/permeability material, and a different mechanism of porosity development. For the low-porosity limestone, a two-stage replacement occurred, with the reacted region of the core consisting of an inner rim in which the limestone was replaced by two calcite-dolomite solid solutions, and an outer rim in which the dolomite was replaced by magnesite. Elongated pores formed along grain boundaries at the initial limestone/dolomite reaction interface, and additional nanometer-scale porosity was formed at the secondary magnesite replacement rim. Grain boundaries were identified as preferential pathways for transport leading to dolomitization and a grain boundary diffusion rate was calculated based on microstructural characterization. In contrast, replacement in the high-porosity limestone was accompanied by porosity generation through replacement of individual grains by dolomite throughout the sample and, in longer runs, magnesite in outer parts of the core. These observations emphasize that both the mechanisms of the replacement reaction and the microstructure and chemistry of the replaced product are contingent on the initial structure of the starting material.

36 MATERIALS SCIENCE↗

DOE OSTI2018

An Ultrahigh CO 2 -Loaded Silicalite-1 Zeolite: Structural Stability and Physical Properties at High Pressures and Temperatures

We report the formation of an ultrahigh CO 2 -loaded pure-SiO 2 silicalite-1 structure at high pressure (0.7 GPa) from the interaction of empty zeolite and fluid CO 2 medium. The CO 2 -filled structure was characterized in situ by means of synchrotron powder X-ray diffraction. Rietveld refinements and Fourier recycling allowed the location of 16 guest carbon dioxide molecules per unit cell within the straight and sinusoidal channels of the porous framework to be analyzed. The complete filling of pores by CO 2 molecules favors structural stability under compression, avoiding pressure-induced amorphization below 20 GPa, and significantly reduces the compressibility of the system compared to that of the parental empty one. Additionally, the structure of CO 2 -loaded silicalite-1 was monitored at high pressures and temperatures, and its thermal expansivity was estimated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Controls of Microstructure and Chemical Reactivity on the Replacement of Limestone by Fluorite Studied Using Spatially Resolved Small Angle X-ray and Neutron Scattering

Fluid-mineral interactions can alter the pore structure and mineral composition of earth materials, sometimes leading to complete replacement of one mineral phase by another. A quantitative understanding of these processes is needed for the prediction of contaminant transport in nuclear waste management, oil and gas exploration, geothermal energy production and in many geological processes. Currently, a detailed understanding of how the original microstructure and chemical reactivity is affecting the replacement rate and porosity development is lacking which would enable the prediction of contaminant transport. Here, we present a systematic experimental study of limestone replacement in the model system calcite-fluorite varying both the texture and chemical reactivity of the parent rock. By combining X-ray ((U)SAXS) and neutron (ultra) small-angle scattering ((U)SANS) we quantified changes in the porosity as a function of depth within the sample and time. By shielding the samples with a set of annular Cd-masks during neutron scattering, we obtained spatially-resolved porosity information. Microstructural changes were investigated using scanning electron microscopy (SEM), and composition changes were accessed using chemical imaging by Time-of-Flight Secondary Ion Mass Spectrometry (ToF—SIMS) and SEM-Energy-Dispersive X-Ray Spectroscopy (SEM-EDX). The replacement of limestone via fluorite takes place via advantageous pathways enhancing the available reactive surface area, e.g. fractures, accessible, interconnected porosity, non-connected porosity grain boundaries and twin boundaries. The results presented in this paper emphasize the importance of a detailed structural and textural assessment of the starting material both in experimental studies and in nature to make accurate predictions about reaction rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations

Phosphatidylserine (PS) lipids play essential roles in biological processes, including enzyme activation and apoptosis. We report on the molecular structure and atomic scale interactions of a fluid bilayer composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylserine (POPS). A scattering density profile model, aided by molecular dynamics (MD) simulations, was developed to jointly refine different contrast small-angle neutron and X-ray scattering data, which yielded a lipid area of 62.7 A2 at 25 C. MD simulations with POPS lipid area constrained at different values were also performed using all-atom and aliphatic united-atom models. The optimal simulated bilayer was obtained using a model-free comparison approach. Examination of the simulated bilayer, which agrees best with the experimental scattering data, reveals a preferential interaction between Na+ ions and the terminal serine and phosphate moieties. Long-range inter-lipid interactions were identified, primarily between the positively charged ammonium, and the negatively charged carboxylic and phosphate oxygens. The area compressibility modulus KA of the POPS bilayer was derived by quantifying lipid area as a function of surface tension from area-constrained MD simulations. It was found that POPS bilayers possess a much larger KA than that of neutral phosphatidylcholine lipid bilayers. We propose that the unique molecular features of POPS bilayers may play an important role in certain physiological functions.

biomembranes↗

DOE OSTI2014

Fish Passage though Hydropower Turbines: Simulating Blade Strike using the Discrete Element Method

mong the hazardous hydraulic conditions affecting anadromous and resident fish during their passage though turbine flows, two are believed to cause considerable injury and mortality: collision on moving blades and decompression. Several methods are currently available to evaluate these stressors in installed turbines, i.e. using live fish or autonomous sensor devices, and in reduced-scale physical models, i.e. registering collisions from plastic beads. However, a priori estimates with computational modeling approaches applied early in the process of turbine design can facilitate the development of fish-friendly turbines. In the present study, we evaluated the frequency of blade strike and nadir pressure environment by modeling potential fish trajectories with the Discrete Element Method (DEM) applied to fish-like composite particles. In the DEM approach, particles are subjected to realistic hydraulic conditions simulated with computational fluid dynamics (CFD), and particle-structure interactions—representing fish collisions with turbine blades—are explicitly recorded and accounted for in the calculation of particle trajectories. We conducted transient CFD simulations by setting the runner in motion and allowing for better turbulence resolution, a modeling improvement over the conventional practice of simulating the system in steady state which was also done here. While both schemes yielded comparable bulk hydraulic performance, transient conditions exhibited a visual improvement in describing flow variability. We released streamtraces (steady flow solution) and DEM particles (transient solution) at the same location from where sensor fish (SF) have been released in field studies of the modeled turbine unit. The streamtrace-based results showed a better agreement with SF data than the DEM-based nadir pressures did because the former accounted for the turbulent dispersion at the intake but the latter did not. However, the DEM-based strike frequency is more representative of blade-strike probability than the steady solution is, mainly because DEM particles accounted for the full fish length, thus resolving (instead of modeling) the collision event.

CFD↗

DOE OSTI2014

Investigating Flow-Structure Interactions in Cerebral Aneurysms

Visualization of blood flow in a cerebral aneurysm. Streamlines (colored by fluid velocity magnitude) reveal the complexity of the flow, isocontours of vorticity show blood vortex structures (colored by pressure), and the flexible arterial wall is colored by the stress magnitude, where regions in red indicate areas of high stress. Credits: Science: Paris Perdikaris, Yue Yu, George Em. Karniadakis and Leopold Grinberg Visualization: Joseph A. Insley and Michael E. Papka

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1992

Mobility power flow analysis of coupled plate structure subjected to mechanical and acoustic excitation

The mobility power flow approach that was previously applied in the derivation of expressions for the vibrational power flow between coupled plate substructures forming an L configuration and subjected to mechanical loading is generalized. Using the generalized expressions, both point and distributed mechanical loads on one or both of the plates can be considered. The generalized approach is extended to deal with acoustic excitation of one of the plate substructures. In this case, the forces (acoustic pressures) acting on the structure are dependent on the response of the structure because of the scattered pressure component. The interaction between the plate structure and the acoustic fluid leads to the derivation of a corrected mode shape for the plates' normal surface velocity and also for the structure mobility functions. The determination of the scattered pressure components in the expressions for the power flow represents an additional component in the power flow balance for the source plate and the receiver plate. This component represents the radiated acoustical power from the plate structure. For a number of coupled plate substrates, the acoustic pressure generated by one substructure will interact with the motion of another substructure. That is, in the case of the L-shaped plate, acoustic interaction exists between the two plate substructures due to the generation of the acoustic waves by each of the substructures. An approach to deal with this phenomena is described.

Cuschieri, J. M.↗

DOE OSTI2021

Structure and Dispersion of Free and Grafted Polymer in Nanoparticle Organic Hybrid Materials-Based Solutions by Small-Angle Neutron Scattering

Liquid-like Nanoscale Organic Hybrid Materials or NOHMs consisting of polymer grafted nanoparticles have shown great promise in applications, such as electrochemistry and gas separation, due to their enhanced conductivity, tunability, and negligible vapor pressure. Recently, NOHMs are considered to be used as novel electrolytes in Redox Flow Batteries (RFBs). However, to employ NOHMs in redox flow batteries as electrolytes, it is important to understand the conformation and dispersion of NOHMs in the electrochemical milieu. In this work, we report the use of small-angle neutron scattering to probe the structure and dispersion of Jeffamine M2070 polymer grafted to a SiO 2 nanoparticle in an aqueous solution with and without the presence of a supporting electrolyte. Our results indicate that, in the aqueous environment, there exists a large amount of free polymer in the solution that is not grafted to the functionalized nanoparticles. These protonated free polymers, dispersed in the aqueous solvent, may also strongly interact with the grafted polymer layer and greatly affect the neat structure of NOHMs. Thus, there also exist polymers identified as “interacting” polymers to distinguish them from tethered or truly free polymers in the fluid system. The presence of supporting electrolyte shows a greater effect on the structure of NOHMs-based fluid as it not only alters the structure of the free polymer but also hinders the interaction of the polymer with the functionalized nanoparticles. Moreover, the change in the interaction of the Jeffamine M2070 with the functionalized nanoparticles due to the addition of supporting electrolyte has revealed a drastic change in the viscosities of NOHM solutions. Overall, the dispersion of the free polymer, the interaction of the interacting polymer with grafted polymer, and the change in conformation of free polymer and grafted layers with the addition of supporting electrolyte provide valuable insight into the overall scenario of the electrochemical environment of NOHMs. These results can be applied to fine-tune the structure of liquid-like NOHMs and will aid in a better understanding of their performance as potential electrolytes in RFBs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Tuning structure and mobility of solvation shells surrounding tracer additives

Molecular dynamics simulations and a stochastic Fokker-Planck equation based approach are used to illuminate how position-dependent solvent mobility near one or more tracer particle(s) is affected when tracer-solvent interactions are rationally modified to affect corresponding solvation structure. For tracers in a dense hard-sphere fluid, we compare two types of tracer-solvent interactions: (1) a hard-sphere-like interaction, and (2) a soft repulsion extending beyond the hard core designed via statistical mechanical theory to enhance tracer mobility at infinite dilution by suppressing coordination-shell structure [Carmer et al., Soft Matter 8, 4083–4089 (2012)]. For the latter case, we show that the mobility of surrounding solvent particles is also increased by addition of the soft repulsive interaction, which helps to rationalize the mechanism underlying the tracer’s enhanced diffusivity. However, if multiple tracer surfaces are in closer proximity (as at higher tracer concentrations), similar interactions that disrupt local solvation structure instead suppress the position-dependent solvent dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1998

The Role of Multiphysics Simulation in Multidisciplinary Analysis

This article describes the applications of the Spectrum(Tm) Solver in Multidisciplinary Analysis (MDA). Spectrum, a multiphysics simulation software based on the finite element method, addresses compressible and incompressible fluid flow, structural, and thermal modeling as well as the interaction between these disciplines. Multiphysics simulation is based on a single computational framework for the modeling of multiple interacting physical phenomena. Interaction constraints are enforced in a fully-coupled manner using the augmented-Lagrangian method. Within the multiphysics framework, the finite element treatment of fluids is based on Galerkin-Least-Squares (GLS) method with discontinuity capturing operators. The arbitrary-Lagrangian-Eulerian method is utilized to account for deformable fluid domains. The finite element treatment of solids and structures is based on the Hu-Washizu variational principle. The multiphysics architecture lends itself naturally to high-performance parallel computing. Aeroelastic, propulsion, thermal management and manufacturing applications are presented.

Rifai, Steven M.↗

NASA NTRS1995

Development of a Prototype Simulation Executive with Zooming in the Numerical Propulsion System Simulation

A major difficulty in designing aeropropulsion systems is that of identifying and understanding the interactions between the separate engine components and disciplines (e.g., fluid mechanics, structural mechanics, heat transfer, material properties, etc.). The traditional analysis approach is to decompose the system into separate components with the interaction between components being evaluated by the application of each of the single disciplines in a sequential manner. Here, one discipline uses information from the calculation of another discipline to determine the effects of component coupling. This approach, however, may not properly identify the consequences of these effects during the design phase, leaving the interactions to be discovered and evaluated during engine testing. This contributes to the time and cost of developing new propulsion systems as, typically, several design-build-test cycles are needed to fully identify multidisciplinary effects and reach the desired system performance. The alternative to sequential isolated component analysis is to use multidisciplinary coupling at a more fundamental level. This approach has been made more plausible due to recent advancements in computation simulation along with application of concurrent engineering concepts. Computer simulation systems designed to provide an environment which is capable of integrating the various disciplines into a single simulation system have been proposed and are currently being developed. One such system is being developed by the Numerical Propulsion System Simulation (NPSS) project. The NPSS project, being developed at the Interdisciplinary Technology Office at the NASA Lewis Research Center is a 'numerical test cell' designed to provide for comprehensive computational design and analysis of aerospace propulsion systems. It will provide multi-disciplinary analyses on a variety of computational platforms, and a user-interface consisting of expert systems, data base management and visualization tools, to allow the designer to investigate the complex interactions inherent in these systems. An interactive programming software system, known as the Application Visualization System (AVS), was utilized for the development of the propulsion system simulation. The modularity of this system provides the ability to couple propulsion system components, as well as disciplines, and provides for the ability to integrate existing, well established analysis codes into the overall system simulation. This feature allows the user to customize the simulation model by inserting desired analysis codes. The prototypical simulation environment for multidisciplinary analysis, called Turbofan Engine System Simulation (TESS), which incorporates many of the characteristics of the simulation environment proposed herein, is detailed.

Reed, John A.↗

DOE OSTI2015

Mixtures of ions and amphiphilic molecules in slit-like pores: A density functional approach

We investigate microscopic structure and thermodynamic properties of a mixture that contains amphiphilic molecules and charged hard spheres confined in slit-like pores with uncharged hard walls. The model and the density functional approach are the same as described in details in our previous work [Pizio et al., J. Chem. Phys. 140, 174706 (2014)]. Our principal focus is in exploring the effects brought by the presence of ions on the structure of confined amphiphilic particles. We have found that for some cases of anisotropic interactions, the change of the structure of confined fluids occurs via the first-order transitions. Moreover, if anions and cations are attracted by different hemispheres of amphiphiles, a charge at the walls appears at the zero value of the wall electrostatic potential. For a given thermodynamic state, this charge is an oscillating function of the pore width.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Dijet Acoplanarity in CUJET3 as a Probe of the Nonperturbative Color Structure of QCD Perfect Fluids

Using the CUJET3=DGLV+VISHNU jet-medium interaction framework, we show that dijet azimuthal acoplanarity in high energy A + A collisions is sensitive to possible non-perturbative enhancement of the jet transport coefficient, $\hat{q}$(T,E), in the QCD crossover temperature T ~ 150–300 MeV range. With jet-medium couplings constrained by global RHIC& LHC χ 2 fits to nuclear modification data on R AA (p T > 20) GeV, we compare predictions of the medium induced dijet transverse momentum squared, $Q_s^2~\langle \hat{q}L\rangle~ΔΦ^2E^2$, in two models of the temperature, T, and jet energy E dependence of the jet medium transport coefficient, $\hat{q}$(T,E)). In one model, wQGP, the chromo degrees of freedom (dof) are approximated by a perturbative dielectric gas of quark and gluons dof. In the second model, sQGMP, we consider a nonperturbative partially confined semi-Quark-Gluon-Monopole-Plasma with emergent color magnetic dof constrained by lattice QCD data. Unlike the slow variation of the scaled jet transport coefficient, $\hat{q}_{wQGP}/T^3$, the sQGMP model $\hat{q}_{sQGMP}/T^3$ features a sharp maximum in the QCD confinement crossover T range. We show that the dijet path averaged medium induced azimuthal acoplanarity, Δφ 2 , in sQGMP is robustly ~ 2 times larger than in perturbative wQGP. even though the radiative energy loss in both models is very similar as needed to fit the same R AA data. Future A+A dijet acoplanarity measurements constrained together with single jet R AA and ν n measurements therefore appears to be a promising strategy to search for possible signatures of critical opalescence like phenomena in the QCD confinement temperature range.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗