Search NASA⌕ Search

SEARCH · Search NASA

Results for “Phase separation”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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

At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins

Biomolecular interactions are essential in many biological processes, including complex formation and phase separation processes. Coarse-grained computational models are especially valuable for studying such processes via simulation. Here, we present COCOMO2, an updated residue-based coarse-grained model that extends its applicability from intrinsically disordered peptides to folded proteins. This is accomplished with the introduction of a surface exposure scaling factor, which adjusts interaction strengths based on solvent accessibility, to enable the more realistic modeling of interactions involving folded domains without additional computational costs. COCOMO2 was parametrized directly with solubility and phase separation data to improve its performance on predicting concentration-dependent phase separation for a broader range of biomolecular systems compared to the original version. COCOMO2 enables new applications including the study of condensates that involve IDPs together with folded domains and the study of complex assembly processes. COCOMO2 also provides an expanded foundation for the development of multiscale approaches for modeling biomolecular interactions that span from residue-level to atomistic resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2013

Advancements in Spacecraft Brine Water Recovery: Development of a Radial Vaned Capillary Drying Tray

Technology improvements in the recovery of water from brine are critical to establishing closedloop water recovery systems, enabling long duration missions, and achieving a sustained human presence in space. A genre of 'in-place drying' brine water recovery concepts, collectively referred to herein as Brine Residual In-Containment (BRIC), are under development which aim to increase the overall robustness and reliability of the brine recovery process by performing drying inside the container used for final disposal of the solid residual waste. Implementation of in-place drying techniques have been demonstrated for applications where gravity is present and phase separation occurs naturally by buoyancy induced effects. In this work, a microgravity compatible analogue of the gravity-driven phase separation process is considered by exploiting capillarity in the form of surface wetting, surface tension, and container geometry. The proposed design consists of a series of planar radial vanes aligned about a central slotted core. Preliminary testing of the fundamental geometry in a reduced gravity environment has shown the device to spontaneously fill and saturate rapidly creating a free surface from which evaporation and phase separation can occur similar to a 1-g like 'cylindrical pool' of fluid. Mathematical modeling and analysis of the design suggest predictable rates of filling and stability of fluid containment as a function of relevant system dimensions, e.g., number of vanes, vane length, width, and thickness. A description of the proposed capillary design solution is presented along with preliminary results from testing, modeling and analysis of the system.

Callahan, Michael R.↗
NASA NTRS2005

Pre-biotic stage of life origin under non-photosynthetic conditions

Spontaneous assembling of a simplest bacterial cell even if all necessary molecules are present in a solution seems to be extremely rare event and from the scientific standpoint has to be considered as impossible. Therefore, a predecessor of a living cell has to be very simple for providing its self-assembling and at the same time it should be able of progressive increase in complexity. Now phase-separated particles, first of all micelles, are put forward as possible predecessors of living cell. According to the offered working concept only phase-separated particles possessing autocatalytic properties can be considered as predecessors of living cells. The first stage of evolution of these phase-separated autocatalytic systems is the appearance of pre-biotic metabolism providing synthesis of amphiphiles for formation of capsules of these systems. This synthesis is maintained by the energy of a base reaction being a component of a planet-chemical cycle. Catalytic system providing functioning of pre-biotic metabolism is based on multivariate oligomeric autocatalyst, which reproduces itself from monomers, penetrating the particles from the outside. Since the autocatalyst realizes random polymerization then a collection of other oligomers possessing different catalytic functions is produced. In the paper the functioning of multivariate oligomeric autocatalyst in flow reactor is analyzed. c2005 Published by Elsevier Ltd on behalf of COSPAR.

Biogenesis↗
DOE OSTI2026

Stabilization of Miscible Aqueous Phases via Diffusion‐Controlled Multifunctional Nanoparticle‐Ligand Complexation

Liquid‐in‐liquid structuring by harnessing miscible aqueous domains can be achieved by inducing thermodynamically defined phase separation using aqueous solutions of incompatible solutes, where immiscibility is dictated by the concentrations of the solutes. For instance, in aqueous two‐phase systems (ATPSs), the interfacial tension between the two different aqueous solutions is so small that it stabilizes the phase‐separated domains, but not their shape, thus falling short of designing tunable, robust structures. Here, we introduce a diffusion‐controlled strategy that enables liquid‐in‐liquid compartmentalization absent a thermodynamically defined interface or bulk liquid‐liquid phase separation using a barrier formed in situ at the initial contact boundary of an aqueous dispersion of multifunctional nanoparticles and a solution of multifunctional ligands in pure water or a water/alcohol mixture. The nanoparticles and ligands are entropically driven to disperse uniformly but interact at the initial contact boundary more rapidly than bulk mixing, forming a layer that establishes a barrier akin to a semi‐permeable membrane and allows the formation of tubular compartments. A wealth of opportunities is enabled by the proposed technique, where examples in separations, soft electronic devices, and ultralight porous electromagnetic shielding materials are shown.

cryogels↗
NASA NTRS2014

Advances in Spacecraft Brine Water Recovery: Development of a Radial Vaned Capillary Drying Tray

Technology improvements in the recovery of water from brine are critical to establishing closed-loop water recovery systems, enabling long-duration missions, and achieving a sustained human presence in space. A genre of 'in-place drying' brine water recovery concepts, collectively referred to herein as Brine Residual In-Containment, are under development. These brine water recovery concepts aim to increase the overall robustness and reliability of the brine recovery process by performing drying inside the container used for final disposal of the solid residual waste. Implementation of in-place drying techniques have been demonstrated for applications where gravity is present and phase separation occurs naturally by buoyancy-induced effects. In this work, a microgravity-compatible analogue of the gravity-driven phase separation process is considered by exploiting capillarity in the form of surface wetting, surface tension, and container geometry. The proposed design consists of a series of planar radial vanes aligned about a central slotted core. Preliminary testing of the fundamental geometry in a reduced gravity environment has shown the device to spontaneously fill and saturate rapidly, thereby creating a free surface from which evaporation and phase separation can occur similar to a terrestrial-like 'cylindrical pool' of fluid. Mathematical modeling and analysis of the design suggest predictable rates of filling and stability of fluid containment as a function of relevant system dimensions; e.g., number of vanes, vane length, width, and thickness. A description of the proposed capillary design solution is presented along with preliminary results from testing, modeling, and analysis of the system.

Callahan, Michael R.↗
NASA NTRS1979

Investigations on transparent liquid-miscibility gap systems

Sedimentation and phase separation is a well known occurrence in monotectic or miscibility gap alloys. Previous investigations indicate that it may be possible to prepare such alloys in a low-gravity space environment but recent experiments indicate that there may be nongravity dependent phase separation processes which can hinder the formation of such alloys. Such phase separation processes are studied using transparent liquid systems and holography. By reconstructing holograms into a commercial-particle-analysis system, real time computer analysis can be performed on emulsions with diameters in the range of 5 micrometers or greater. Thus dynamic effects associated with particle migration and coalescence can be studied. Characterization studies on two selected immiscible systems including an accurate determination of phase diagrams, surface and interfacial tension measurements, surface excess and wetting behavior near critical solution temperatures completed.

Lacy, L. L.↗
NASA NTRS1989

Fluid flow in solidifying monotectic alloys

Use of a two-wavelength holographic technique results in a simultaneous determination of temperature and composition profiles during directional solidification in a system with a miscibility gap. The relationships among fluid flow, phase separation, and mass transport during the solidification of the monotectic alloy are discussed. The primary sources of fluid motion in this system are buoyancy and thermocapillary forces. These forces act together when phase separation results in the formation of droplets (this occurs at the solid-liquid interface and in the bulk melt). In the absence of phase separation, buoyancy results from density gradients related to temperature and compositional gradients in the single-phase bulk melt. The effects of buoyancy are especially evident in association with water- or ethanol-rich volumes created at the solid-liquid growth interface.

Ecker, A.↗
DOE OSTI2022

Versatile Sequential Casting Processing for Highly Efficient and Stable Binary Organic Photovoltaics

Forming an ideal bulk heterojunction (BHJ) morphology is a critical issue governing the photon to electron process in organic solar cells (OSCs). Complementary to the widely-used blend casting (BC) method for BHJ construction, sequential casting (SC) can also enable similar or even better morphology and device performance for OSCs. Here, BC and SC methods on three representative donor:acceptor (D:A) blends are utilized, that is, PM6:PC 71 BM, PM6:IT-4F and PM6:L8-BO. Higher power conversion efficiencies (PCEs) in all cases by taking advantage of beneficial morphology from SC processing are achieved, and a champion PCE of 18.86% (certified as 18.44%) based on the PM6:L8-BO blend is reached, representing the record value among binary OSCs. The observations on phase separation and vertical distribution inspire the proposal of the swelling–intercalation phase-separation model to interpret the morphology evolution during SC processing. Further, the vertical phase segregation is found to deliver an improvement of device performance via affecting the charge transport and collection processes, as evidenced by the D:A-ratio-dependent photovoltaic properties. Besides, OSCs based on SC processing show advantages on device photostability and upscale fabrication. Finally, this work demonstrates the versatility and efficacy of the SC method for BHJ-based OSCs.

14 SOLAR ENERGY↗
DOE OSTI2026

Miscibility and Cocrystallization in Ethylene–Vinyl Alcohol Copolymer Blends

The compatibility among different ethylene−vinyl alcohol (EVOH) copolymer grades plays a crucial role in determining how easily they can be recycled when present together in a mixed waste stream. In this work, melt miscibility and cocrystallization in 50/50 wt/wt binary blends of EVOH copolymers with differing ethylene content were studied. Blends with up to a 21 mol % difference in composition were analyzed. Thin films of miscible blends appeared homogeneous in the melt as observed under an optical microscope, whereas AFM height images showed that immiscible blends underwent surface roughening due to phase separation. For copolymers with modest composition differences, the blend behaved as a single component, showing single, narrow melting and crystallization peaks in DSC thermograms, indicating cocrystallization at the level of crystal stems. Interestingly, even phase-separated blends demonstrated partial cocrystallization due to partial miscibility of the components in the molten phase-separated domains. The extent of cocrystallization is governed by the difference in freezing points of the components; rapid cooling increased cocrystallization in the blends. The maximum compositional difference allowed for miscibility is not constant but depends on the blend’s average comonomer content, in agreement with the “miscibility window” calculated from literature pressure−volume−temperature behavior for the individual EVOH copolymers and regular mixing theory. This study helps illuminate the effect of copolymer composition on miscibility, as well as cocrystallization behavior in blends of random copolymers with cocrystallizable units.

Cocrystallization↗
DOE OSTI2017

Cation–Eutectic Transition via Sublattice Melting in CuInP 2 S 6 /In 4/3 P 2 S 6 van der Waals Layered Crystals

Single crystals of the van der Waals layered ferrielectric material CuInP 2 S 6 spontaneously phase separate when synthesized with Cu deficiency. In this paper, we identify a route to form and tune intralayer heterostructures between the corresponding ferrielectric (CuInP 2 S 6 ) and paraelectric (In 4/3 P 2 S 6 ) phases through control of chemical phase separation. We conclusively demonstrate that Cu-deficient Cu 1–x In 1+x/3 P 2 S 6 forms a single phase at high temperature. We also identify the mechanism by which the phase separation proceeds upon cooling. Above 500 K both Cu + and In 3+ become mobile, while P 2 S 6 4– anions maintain their structure. We therefore propose that this transition can be understood as eutectic melting on the cation sublattice. Such a model suggests that the transition temperature for the melting process is relatively low because it requires only a partial reorganization of the crystal lattice. As a result, varying the cooling rate through the phase transition controls the lateral extent of chemical domains over several decades in size. At the fastest cooling rate, the dimensional confinement of the ferrielectric CuInP 2 S 6 phase to nanoscale dimensions suppresses ferrielectric ordering due to the intrinsic ferroelectric size effect. Finally, intralayer heterostructures can be formed, destroyed, and re-formed by thermal cycling, thus enabling the possibility of finely tuned ferroic structures that can potentially be optimized for specific device architectures.

2D ferrielectric↗
NASA NTRS1994

Surfactant-based critical phenomena in microgravity

The objective of this research project is to characterize by experiment and theoretically both the kinetics of phase separation and the metastable structures produced during phase separation in a microgravity environment. The particular systems we are currently studying are mixtures of water, nonionic surfactants, and compressible supercritical fluids at temperatures and pressures where the coexisting liquid phases have equal densities (isopycnic phases). In this report, we describe experiments to locate equilibrium isopycnic phases and to determine the 'local' phase behavior and critical phenomena at nearby conditions of temperature, pressure, and composition. In addition, we report the results of preliminary small angle neutron scattering (SANS) experiments to characterize microstructures that exist in these mixtures at different fluid densities.

Kaler, Eric W.↗
DOE OSTI2023

Multiscale dynamics of charging and plating in graphite electrodes coupling operando microscopy and phase-field modelling

The phase separation dynamics in graphitic anodes significantly affects lithium plating propensity, which is the major degradation mechanism that impairs the safety and fast charge capabilities of automotive lithium-ion batteries. In this study, we present comprehensive investigation employing operando high-resolution optical microscopy combined with non-equilibrium thermodynamics implemented in a multi-dimensional (1D+1D to 3D) phase-field modeling framework to reveal the rate-dependent spatial dynamics of phase separation and plating in graphite electrodes. Here we visualize and provide mechanistic understanding of the multistage phase separation, plating, inter/intra-particle lithium exchange and plated lithium back-intercalation phenomena. A strong dependence of intra-particle lithiation heterogeneity on the particle size, shape, orientation, surface condition and C-rate at the particle level is observed, which leads to early onset of plating spatially resolved by a 3D image-based phase-field model. Moreover, we highlight the distinct relaxation processes at different state-of-charges (SOCs), wherein thermodynamically unstable graphite particles undergo a drastic intra-particle lithium redistribution and inter-particle lithium exchange at intermediate SOCs, whereas the electrode equilibrates much slower at low and high SOCs. These physics-based insights into the distinct SOC-dependent relaxation efficiency provide new perspective towards developing advanced fast charge protocols to suppress plating and shorten the constant voltage regime.

25 ENERGY STORAGE↗
DOE OSTI2017

Recovering Rare Earth Elements from Aqueous Solution with Porous Amine–Epoxy Networks

Recovering aqueous rare earth elements (REEs) from domestic water sources is one key strategy to diminish the U.S.’s foreign reliance of these precious commodities. Herein, we synthesized an array of porous, amine–epoxy monolith and particle REE recovery sorbents from different polyamine, namely tetraethylenepentamine, and diepoxide (E2), triepoxide (E3), and tetra-epoxide (E4) monomer combinations via a polymer-induced phase separation (PIPS) method. The polyamines provided -NH 2 (primary amine) plus -NH (secondary amine) REE adsorption sites, which were partially reacted with C–O–C (epoxide) groups at different amine/epoxide ratios to precipitate porous materials that exhibited a wide range of apparent porosities and REE recoveries/affinities. Specifically, polymer particles (ground monoliths) were tested for their recovery of La 3+ , Nd 3+ , Eu 3+ , Dy 3+ , and Yb 3+ (Ln 3+ ) species from ppm-level, model REE solutions (pH ≈ 2.4, 5.5, and 6.4) and a ppb-level, simulated acid mine drainage (AMD) solution (pH ≈ 2.6). Screening the sorbents revealed that E3/TEPA-88 (88% theoretical reaction of -NH 2 plus -NH) recovered, overall, the highest percentage of Ln 3+ species of all particles from model 100 ppm- and 500 ppm-concentrated REE solutions. Water swelling (monoliths) and ex situ, diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) (ground monoliths/particles) data revealed the high REE uptake by the optimized particles was facilitated by effective distribution of amine and hydroxyl groups within a porous, phase-separated polymer network. In situ DRIFTS results clarified that phase separation, in part, resulted from polymerization of the TEPA-E3 (N-N-diglycidyl-4-glycidyloxyaniline) species in the porogen via C–N bond formation, especially at higher temperatures. Most importantly, the E3/TEPA-88 material cyclically recovered >93% of ppb-level Ln 3+ species from AMD solution in a recovery–strip–recovery scheme, highlighting the efficacy of these materials for practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Nucleation in aqueous NaCl solutions shifts from 1-step to 2-step mechanism on crossing the spinodal

Here, we use large-scale molecular dynamics simulations coupled to free energy calculations to identify for the first time a limit of stability (spinodal) and a change in the nucleation mechanism in aqueous NaCl solutions. This is a system of considerable atmospheric, geological, and technical significance. We find that the supersaturated metastable NaCl solution reaches its limit of stability at sufficiently high salt concentrations, as indicated by the composition dependence of the salt chemical potential, indicating the transition to a phase separation by spinodal decomposition. However, the metastability limit of the NaCl solution does not correspond to spinodal decomposition with respect to crystallization. We find that beyond this spinodal, a liquid/amorphous separation occurs in the aqueous solution, whereby the ions first form disordered clusters. We term these clusters as “amorphous salt.” We also identify a transition from one- to two-step crystallization mechanism driven by a spinodal. In particular, crystallization from aqueous NaCl solution beyond the spinodal is a two-step process, in which the ions first phase-separate into disordered amorphous salt clusters, followed by the crystallization of ions in the amorphous salt phase. By contrast, in the aqueous NaCl solution at concentrations lower than the spinodal, crystallization occurs via a one-step process as the ions aggregate directly into crystalline nuclei. The change of mechanism with increasing supersaturation underscores the importance of an accurate determination of the driving force for phase separation. The study has broader implications on the mechanism for nucleation of crystals from solutions at high supersaturations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Chemical and Morphological Origins of Improved Ion Conductivity in Perfluoro Ionene Chain Extended Ionomers

The performance of ion-conducting polymer membranes is complicated by an intricate interplay between chemistry and morphology that is challenging to understand. In this paper, we report on perfuoro ionene chain extended (PFICE) ionomers that contain either one or two bis(sulfonyl)imide groups on the side-chain in addition to a terminal sulfonic acid group. PFICE ionomers exhibit greater water uptake and conductivity compared to prototypical perfluorinated sulfonic acid ionomers. Advanced in situ synchrotron characterization reveals insights into the connections between molecular structure and morphology that dictate performance. Guided by first-principles calculations, X-ray absorption spectroscopy at the sulfur K-edge can discern distinct protogenic groups and be sensitive to hydration level and configurations that dictate proton dissociation. In situ resonant X-ray scattering at the sulfur K-edge reveals that PFICE ionomers have a phase-separated morphology with enhanced short-range order that persists in both dry and hydrated states. The enhanced conductivity of PFICE ionomers is attributed to a unique multi-acid side-chain chemistry and structure that facilitates proton dissociation at low water content in combination with a well-ordered phase-separated morphology with nanoscale transport pathways. Overall, these results provide insights for the design of new ionomers with tunable phase separation and improved transport properties as well as demonstrating the efficacy of X-rays with elemental sensitivity for unraveling structural features in chemically heterogeneous functional materials for electrochemical energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Phase segregation due to simultaneous migration and coalescence

The primary objective of the research is to perform ground-based analysis and experiments on the interaction and coalescence of drops (or bubbles) leading to macroscopic phase separation. Migration of the drops occurs as a result of the individual and collective action of gravity and thermocapillary effects. Larger drops migrate faster than smaller ones, leading to the possibility of collisions and coalescence. Coalescence increases the rate of macroscopic phase separation, since the result is larger drops with higher migration rates. It is hoped that the understanding gained will lead to the design of microgravity experiments to further elucidate the mechanisms governing coalescence and phase separation.

Davis, Robert H.↗
DOE OSTI2018

Fluid-enhanced surface diffusion controls intraparticle phase transformations

Phase transformations driven by compositional change require mass flux across a phase boundary. In some anisotropic solids, however, the phase boundary moves along a non-conductive crystallographic direction. One such material is Li X FePO 4 , an electrode for lithium-ion batteries. With poor bulk ionic transport along the direction of phase separation, it is unclear how lithium migrates during phase transformations. Here, we show that lithium migrates along the solid/liquid interface without leaving the particle, whereby charge carriers do not cross the double layer. X-ray diffraction and microscopy experiments as well as ab initio molecular dynamics simulations show that organic solvent and water molecules promote this surface ion diffusion, effectively rendering Li X FePO 4 a three-dimensional lithium-ion conductor. Phase-field simulations capture the effects of surface diffusion on phase transformation. Lowering surface diffusivity is crucial towards supressing phase separation. In conclusion, this work establishes fluid-enhanced surface diffusion as a key dial for tuning phase transformation in anisotropic solids.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Quantum Alternating Operator Ansatz for Satisfiability Problems

Here, we comparatively study, through large-scale numerical simulation, the performance across a large set of Quantum Alternating Operator Ansatz (QAOA) implementations for finding approximate and optimum solutions to unconstrained combinatorial optimization problems. Our survey includes over 100 different mixing unitaries, and we combine each mixer with both the standard phase separator unitary representing the objective function and a thresholded version. Our numerical tests for randomly chosen instances of the unconstrained optimization problems Max 2-SAT and Max 3-SAT reveal that the traditional transverse-field mixer with the standard phase separator performs best for problem sizes of 8 through 14 variables, while the recently introduced Grover mixer with thresholding wins at problems of size 6. This result (i) corrects earlier work suggesting that the Grover mixer is a superior mixer based only on results from problems of size 6, thus illustrating the need to push numerical simulation to larger problem sizes to more accurately predict performance; and (ii) it suggests that more complicated mixers and phase separators may not improve QAOA performance.

97 MATHEMATICS AND COMPUTING↗