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NASA NTRS1990

Critical exponent for viscosity

The critical exponent y characterizing the divergence of the viscosity for carbon dioxide and xenon has been measured. The values of y for both fluids fall within the range y = 0.041 + or - 0.001 and are consistent with the range y = 0.042 + or - 0.002 spanned by earlier data for four binary liquid mixtures. This agreement is the strongest evidence that pure fluids and binary liquids are in the same dynamic universality class; however, the results for y are inconsistent with the recent theoretical value of 0.032.

Berg, Robert F.↗

DOE OSTI2020

Scaling relationships for the elastic moduli and viscosity of mixed lipid membranes

The elastic and viscous properties of biological membranes play a vital role in controlling cell functions that require local reorganization of the membrane components as well as dramatic shape changes such as endocytosis, vesicular trafficking, and cell division. These properties are widely acknowledged to depend on the unique composition of lipids within the membrane, yet the effects of lipid mixing on the membrane biophysical properties remain poorly understood. Here, we present a comprehensive characterization of the structural, elastic, and viscous properties of fluid membranes composed of binary mixtures of lipids with different tail lengths. We show that the mixed lipid membrane properties are not simply additive quantities of the single-component analogs. Instead, the mixed membranes are more dynamic than either of their constituents, quantified as a decrease in their bending modulus, area compressibility modulus, and viscosity. While the enhanced dynamics are seemingly unexpected, we show that the measured moduli and viscosity for both the mixed and single-component bilayers all scale with the area per lipid and collapse onto respective master curves. This scaling links the increase in dynamics to mixing-induced changes in the lipid packing and membrane structure. More importantly, the results show that the membrane properties can be manipulated through lipid composition the same way bimodal blends of surfactants, liquid crystals, and polymers are used to engineer the mechanical properties of soft materials, with broad implications for understanding how lipid diversity relates to biomembrane function.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

General relativistic hydrodynamic simulations of binary strange star mergers

We perform fully general-relativistic simulations of binary strange star mergers considering two different approaches for thermal effects. The first uses a cold equation of state (EOS) derived from a modified version of the MIT bag model which is then supplemented by a Γ-law correction. The second approach employs a microphysical description of the finite-temperature effects. We describe results obtained with the two treatments, highlighting the influence of thermal effects. We find that the postmerger dynamics differs significantly in the two cases, leading to quantitative differences in the postmerger gravitational-wave spectrum and ejecta mass. The peak frequency of the postmerger gravitational-wave emission is consistent with the established quasi-universal relations for binary neutron star mergers and as a result, our simulations cannot distinguish between mergers of neutron stars and those of strange stars. Our models with realistic treatment of finite-temperature effects produce a significant amount of ejecta ≳0.02 M ⊙ . Here, the resulting flux of strangelets near the Earth, computed assuming that all neutron star mergers are in fact strange-stars mergers and that the binary considered here is representative, is in tension with experimental upper limits. As such, our results tentatively disfavor a scenario in which strange-quark matter is the lowest energy state of matter.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes

Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a permanent development of new simulation methods and optimization algorithms. In computational terms, those methods require parallelization schemes that make a productive use of computational resources for each simulation and from its genesis. Here, we introduce the heterogeneous domain decomposition approach, which is a combination of an heterogeneity-sensitive spatial domain decomposition with an a priori rearrangement of subdomain walls. Within this approach and paper, the theoretical modeling and scaling laws for the force computation time are proposed and studied as a function of the number of particles and the spatial resolution ratio. We also show the new approach capabilities, by comparing it to both static domain decomposition algorithms and dynamic load-balancing schemes. Specifically, two representative molecular systems have been simulated and compared to the heterogeneous domain decomposition proposed in this work. Finally, these two systems comprise an adaptive resolution simulation of a biomolecule solvated in water and a phase-separated binary Lennard-Jones fluid.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Asymptotic Limits for Transport in Binary Stochastic Mixtures

The Karhunen-Loeve stochastic spectral expansion of a random binary mixture of immiscible fluids in planar geometry is used to explore asymptotic limits of radiation transport in such mixtures. Under appropriate scalings of mixing parameters - correlation length, volume fraction, and material cross sections - and employing multiple- scale expansion of the angular flux, previously established atomic mix and diffusion limits are reproduced. When applied to highly contrasting material properties in the small cor- relation length limit, the methodology yields a nonstandard reflective medium transport equation that merits further investigation. Finally, a hybrid closure is proposed that produces both small and large correlation length limits of the closure condition for the material averaged equations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1978

High temperature solar photon engines

High temperature heat engines designed to make maximum use of the thermodynamic potential of concentrated solar radiation are described. Plasmas between 2000 K and 4000 K can be achieved by volumetric absorption of radiation in alkali metal vapors, leading to thermal efficiencies up to 75% for terrestrial solar power plants and up to 50% for space power plants. Two machines capable of expanding hot plasmas using practical technology are discussed. A binary Rankine cycle uses fluid mechanical energy transfer in a device known as the 'Comprex' or 'energy exchanger.' The second machine utilizes magnetohydrodynamics in a Brayton cycle for space applications. Absorption of solar energy and plasma radiation losses are investigated for a solar superheater using potassium vapor.

Hertzberg, A.↗

NASA NTRS1990

Critical exponent for the viscosity of carbon dioxide and xenon

The viscosities of carbon dioxide and xenon have been measured near their critical points and the critical exponent y characterizing the asymptotic divergence has been determined. Both fluids yielded exponents in the range y = 0.041 + or - 0.001 and thus also fell in the range y = 0.042 + or - 0.002 from an earlier study of four binary liquids. This agreement between experiments is the first evidence that pure fluids and binary liquids are in the same dynamic universality class. A recent theoretical value for y is 0.032. The 30 percent discrepancy is much greater than the combined errors from experiment and theory. The torsion oscillator viscometer operated at low frequency and low shear rate to avoid systematic errors caused by critical slowing down. Far from T(c) the analysis accounted for the crossover from critical to noncritical temperature dependence, where the latter was obtained from previously published correlations. Corrections for gravitational stratification were included close to T(c).

Berg, R. F.↗

DOE OSTI2014

Concentration fluctuations in miscible polymer blends: Influence of temperature and chain rigidity

In contrast to binary mixtures of small molecule fluids, homogeneous polymer blends exhibit relatively large concentration fluctuations that can strongly affect the transport properties of these complex fluids over wide ranges of temperatures and compositions. The spatial scale and intensity of these compositional fluctuations are studied by applying Kirkwood-Buff theory to model blends of linear semiflexible polymer chains with upper critical solution temperatures. The requisite quantities for determining the Kirkwood-Buff integrals are generated from the lattice cluster theory for the thermodynamics of the blend and from the generalization of the random phase approximation to compressible polymer mixtures. We explore how the scale and intensity of composition fluctuations in binary blends vary with the reduced temperature τ ≡ (T − T{sub c})/T (where T{sub c} is the critical temperature) and with the asymmetry in the rigidities of the components. Knowledge of these variations is crucial for understanding the dynamics of materials fabricated from polymer blends, and evidence supporting these expectations is briefly discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Equilibrium, stability, and orbital evolution of close binary systems

We present a new analytic study of the equilibrium and stability properties of close binary systems containing polytropic components. Our method is based on the use of ellipsoidal trial functions in an energy variational principle. We consider both synchronized and nonsynchronized systems, constructing the compressible generalizations of the classical Darwin and Darwin-Riemann configurations. Our method can be applied to a wide variety of binary models where the stellar masses, radii, spins, entropies, and polytropic indices are all allowed to vary over wide ranges and independently for each component. We find that both secular and dynamical instabilities can develop before a Roche limit or contact is reached along a sequence of models with decreasing binary separation. High incompressibility always makes a given binary system more susceptible to these instabilities, but the dependence on the mass ratio is more complicated. As simple applications, we construct models of double degenerate systems and of low-mass main-sequence star binaries. We also discuss the orbital evoltuion of close binary systems under the combined influence of fluid viscosity and secular angular momentum losses from processes like gravitational radiation. We show that the existence of global fluid instabilities can have a profound effect on the terminal evolution of coalescing binaries. The validity of our analytic solutions is examined by means of detailed comparisons with the results of recent numerical fluid calculations in three dimensions.

Lai, Dong↗

DOE OSTI2021

Source term method for binary neutron stars initial data

The initial condition problem for a binary neutron star system requires a Poisson equation solver for the velocity potential with a Neumann-like boundary condition on the surface of the star. Difficulties that arise in this boundary value problem are: (a) the boundary is not known a priori, but constitutes part of the solution of the problem; (b) various terms become singular at the boundary. In this work, we present a new method to solve the fluid Poisson equation for irrotational/spinning binary neutron stars. The advantage of the new method is that it does not require complex fluid surface fitted coordinates and it can be implemented in a Cartesian grid, which is a standard choice in numerical relativity calculations. This is accomplished by employing the source term method proposed by Towers, where the boundary condition is treated as a jump condition and is incorporated as additional source terms in the Poisson equation, which is then solved iteratively. The issue of singular terms caused by vanishing density on the surface is resolved with an additional separation that shifts the computation boundary to the interior of the star. We present two-dimensional tests to show the convergence of the source term method, and we further apply this solver to a realistic three-dimensional binary neutron star problem. By comparing our solution with the one coming from the initial data solver cocal, we demonstrate agreement to approximately 1%. We report our method can be used in other problems with non-smooth solutions like in magnetized neutron stars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Bridging confined phase behavior of CH 4 -CO 2 binary systems across scales

Phase behavior of confined fluids may deviate significantly from that of the bulk fluid due to the fluid-wall interactions being a significant portion of all intermolecular interactions under confinement. Despite recent advancements in understanding confined phase behavior of pure fluids, confined phase behavior of mixtures remains an understudied topic. In this work, we examine the confined phase behavior of a CH 4 -CO 2 binary system by combining Monte Carlo (MC) simulations, a cubic equation of state (EoS), and the lattice Boltzmann method (LBM). First, the effects of confinement on density and phase distribution in nano-size pores are established using Gibbs Ensemble MC calculations, which produce precise results of liquid and vapor confined pressures and account for the modification of the phase change location. By comparing the phase envelopes of bulk and confined mixtures at a fixed temperature, here it is observed that the phase envelopes shrink with reductions in pore size. Based on this observation, we extend a modified Peng-Robinson EoS, which was originally developed for pure fluids under confinement, to mixtures via van-der-Waals-type mixing rules and by accounting for shifts in the critical properties of confined CH 4 -CO 2 . The resulting phase envelopes are in good agreement with the MC data. In addition, a local density model is used in combination with the confined EoS to calculate adsorption isotherms of CH 4 -CO 2 mixtures and to characterize the behavior of confined matter in nanopores. Finally, we incorporate this EoS in a multicomponent multiphase LBM that uses a pseudopotential model to represent intermolecular forces. This workflow utilizes multiscale simulation techniques to bridge the behavior of multicomponent systems across scales and to shed light on the confined phase behavior of CH 4 -CO 2 binary systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Dynamic Binary Complexes (DBC) as Super-Adjustable Viscosity Modifiers for Hydraulic Fracturing Fluids

In the preceding project year two, we refined three DBC formulations from a selection of over 50 different chemistries. The optimization study primarily encompassed testing for (i) reversibility extent, (ii) performance in the presence of chemical additives, (iii) adhesion and friction behavior during displacement in wellbores and pipelines, (iv) corrosion protection performance, and (v) injection performance with model fracture systems at the laboratory scale. Highly promising results obtained from all these tests signify the significant potential of DBCs in enhancing hydrocarbon recovery from unconventional reservoirs. The primary activities in the third project year included publishing experimental findings across multiple articles and conducting outreach initiatives. Throughout the year, we undertook tasks such as replicating experimental results, further optimizing various formulations and their associated experimental sets, and conducting additional tests to address missing components based on reviewer feedback and suggestions. We also explored the surfactant and friction-reduction aspects of selected formulations through drag reduction tests. In addition, we constructed an improved fracturing performance setup and performed flow injection tests. The specific DBC formulations focused on during this project period were A8/B1, A12/B5, and A10/B12. We also obtained results for additional DBC formulations and a select few commercial fracturing fluids for the purpose of comparison. Within the project's scope, we aim to enhance the experimental findings with the development of various models. The first two years focused on two key aspects: (i) the creation of a high-fidelity hydraulic fracturing model for non-Newtonian fluids to gain insights into the implementation of DBC fluids in fracking environments, and (ii) the development of a multiphase flow simulator for estimating total production, fluid saturation in the reservoir, and the creation of a fracture propagation model and kinetic Monte Carlo (kMC) models for diverse applications. In the third year, we delved into the fundamental nanostructural properties of DBCs, exploring aspects such as material chemistry, pH tunability, and control of DBC formation and stability. Subsequently, in the extension year, we conducted a systematic investigation of various building blocks containing primary, secondary, and tertiary amine functional groups to understand their impact on rheological and viscoelastic properties. Furthermore, we explored a Dissipative Particle Dynamics (DPD) model to simulate self-assembly processes with precision, creating a high-fidelity representation of relevant nanostructures. The tasks performed this year with the significant results obtained have been discussed in Section 2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Enhanced quantum spin fluctuations in a binary Bose-Einstein condensate

For quantum fluids, the role of quantum fluctuations may be significant in several regimes such as when the dimensionality is low, the density is high, the interactions are strong, or for low particle numbers. In this paper, we propose a fundamentally different regime for enhanced quantum fluctuations without being restricted by any of the above conditions. Instead, our scheme relies on the engineering of an effective attractive interaction in a dilute, two-component Bose-Einstein condensate (BEC) consisting of thousands of atoms. In such a regime, the quantum spin fluctuations are significantly enhanced (atom bunching with respect to the noninteracting limit) since they act to reduce the interaction energy, a remarkable property given that spin fluctuations are normally suppressed (antibunching) at zero temperature. In contrast to the case of true attractive interactions, our approach is not vulnerable to BEC collapse. Here, we numerically demonstrate that these quantum fluctuations are experimentally accessible by either spin or single-component Bragg spectroscopy, offering a useful platform on which to test beyond-mean-field theories. We also develop a variational model and use it to analytically predict the shift of the immiscibility critical point, finding good agreement with our numerics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Supramolecular dynamic binary complexes with pH and salt-responsive properties for use in unconventional reservoirs

Hydraulic fracturing of unconventional reservoirs has seen a boom in the last century, as a means to fulfill the growing energy demand in the world. The fracturing fluid used in the process plays a substantial role in determining the results. Hence, several research and development efforts have been geared towards developing more sustainable, efficient, and improved fracturing fluids. Herein, we present a dynamic binary complex (DBC) solution, with potential to be useful in the hydraulic fracturing domain. It has a supramolecular structure formed by the self-assembly of low molecular weight viscosifiers (LMWVs) oleic acid and diethylenetriamine into an elongated entangled network under alkaline conditions. With less than 2 wt% constituents dispersed in aqueous solution, a viscous gel that exhibits high viscosities even under shear was formed. Key features include responsiveness to pH and salinity, and a zero-shear viscosity that could be tuned by a factor of ~280 by changing the pH. Furthermore, its viscous properties were more pronounced in the presence of salt. Sand settling tests revealed its potential to hold up sand particles for extended periods of time. In conclusion, this DBC solution system has potential to be utilized as a smart salt-responsive, pH-switchable hydraulic fracturing fluid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Absorption/Desorption based high efficiency Supercritical Carbon Dioxide Power Cycles - Final Scientific/Technical Report

The team of Southwest Research Institute® (SwRI®) and Thar Energy LLC (Thar) are advancing the state of the art in fossil-fired closed Brayton supercritical carbon dioxide (sCO 2 ) power cycles. This current effort is focused on evaluating the integration of a fossil-based thermal system with closed Brayton sCO 2 power blocks to understand the impact of thermal integration on plant performance and identification of current technology gaps. This effort is extending the current understanding of how fossil-based thermal systems may best be integrated with recuperated closed Brayton cycles based on the overall impact on the integrated plant efficiency, cost, and operating characteristics. System Engineering Design and Thermodynamic Analysis is being utilized to (1) identify technical challenges impacting the integration of fossil-based thermal sources with highly recuperated closed Brayton sCO 2 power cycles, (2) evaluate the impact of boiler design and sCO 2 cycle configuration on integrated plant performance, cost, and operability, and (3) evaluate technology readiness of the integrated system and identify specific technologies requiring development of advanced fossil-based sCO 2 cycles. Engineering evaluation is being applied to coal- and natural gas-fired thermal systems for sCO 2 power cycles to evaluate current boiler technologies and challenges associated with adapting those to a sCO 2 based configuration. This includes technical evaluation of the sCO 2 heat exchanger design and anticipated performance impacts on the thermal system. In addition to the general evaluation of indirect fossil fires closed Brayton sCO 2 cycles, this effort is also evaluating a novel indirect sCO 2 power cycle that utilizes an absorption/desorption circuit to minimize compression work by 40% to 65%. This translates to a thermodynamic cycle efficiency improvement of 3.2 points for a simple recuperated cycle using a binary CO 2 + Acetone working fluid.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2021

Closures and Simulation for Thermal Radiation Transport in Stochastic Media with Nonlinear Temperature Dependence

Because of the practical challenge of rendering very complex realistic spatial structures for numerical work, it is common practice to resort to characterizing such media as stochastic mixtures of materials, ideally parametrized with low order statistics such as the mean, variance, and correlation functions of the now random material properties. This enables realizations of the medium to be repeatedly generated and radiation transport computations to, in principle, be performed for a large ensemble of these realizations to obtain a statistically well-characterized radiation field. Statistical post-processing yields desired quantities such as conditional and unconditional mean radiation flux and probability distributions of transmitted radiation. However, such computations prove expensive for all but the simplest stochastic geometries and are most suited for benchmarking approximate models. The most common approximations lead to homogenized media so that transport computations are required only on a single medium realization but by construct provide only limited statistical information on the radiation field. Almost all approximate approaches to this problem attempt to develop equations for low order moments of the radiation intensity (mean, second moment, correlation function) but inevitably encounter a closure problem: the equation for any statistical moment will contain terms depending on unknown higher-order moments. Thus, the challenge shifts to one of developing closure relations that relate the unknown moments to the lower order moments. Under very special conditions, an exact closure can be derived but in general closures are heuristically stated constitutive relations. Also, closure approaches depend on whether the mixing statistics are spatially and/or temporally continuous as in fluctuating turbulent fields, or discontinuous as in randomly mixed solid chunks of material. Thus, unconditional averaging is generally applied in the former case but conditional averaging is more appropriate when the mixing is discontinuous. In this work, the emphasis is on binary statistical mixtures of immiscible fluids as as such the quantities of interest are averages (flux, temperature) conditioned on the material type.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2005

AirShow 1.0 CFD Software Users' Guide

AirShow is visualization post-processing software for Computational Fluid Dynamics (CFD). Upon reading binary PLOT3D grid and solution files into AirShow, the engineer can quickly see how hundreds of complex 3-D structured blocks are arranged and numbered. Additionally, chosen grid planes can be displayed and colored according to various aerodynamic flow quantities such as Mach number and pressure. The user may interactively rotate and translate the graphical objects using the mouse. The software source code was written in cross-platform Java, C++, and OpenGL, and runs on Unix, Linux, and Windows. The graphical user interface (GUI) was written using Java Swing. Java also provides multiple synchronized threads. The Java Native Interface (JNI) provides a bridge between the Java code and the C++ code where the PLOT3D files are read, the OpenGL graphics are rendered, and numerical calculations are performed. AirShow is easy to learn and simple to use. The source code is available for free from the NASA Technology Transfer and Partnership Office.

Mohler, Stanley R., Jr.↗

NASA NTRS1994

A study of angular momentum loss in binaries using the free Lagrange method

The evolution of a binary star system depends greatly on the angular momentum losses in the system brought about by gravitational radiation and mass outflow (e.g., evaporating winds and magnetic braking) from the secondary component of the binary. Using a three-dimensional hydrodynamic fluid code based on the free Lagrange method, we study the loss of specific angular momentum from a binary system due to an evaporative wind from the companion of a millisecond pulsar. We consider binaries of different mass ratios and winds of different initial velocities and in particular attempt to model the system PSR 1957+20. We are in the process of incorporating the effect of the radiation force from the pulsar and the magnetic field of the companion on the mass outflow. The latter effect would also enable us to study magnetic braking in cataclysmic variables and low-mass X-ray binaries.

Rajasekhar, A. M.↗