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Results for “Liquid dynamics”

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.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Evaluation of Methods for Molecular Dynamics Simulation of Ionic Liquid Electric Double Layers

We investigate how systematically increasing the accuracy of various molecular dynamics modeling techniques influences the structure and capacitance of ionic liquid electric double layers (EDLs). The techniques probed concern long-range electrostatic interactions, electrode charging (constant charge versus constant potential conditions), and electrolyte polarizability. Our simulations are performed on a quasi-two-dimensional, or slab-like, model capacitor, which is composed of a polarizable ionic liquid electrolyte, [EMIM][BF4], interfaced between two graphite electrodes. To ensure an accurate representation of EDL differential capacitance, we derive new fluctuation formulas that resolve the differential capacitance as a function of electrode charge or electrode potential. The magnitude of differential capacitance shows sensitivity to different long-range electrostatic summation techniques, while the shape of differential capacitance is affected by charging technique and the polarizability of the electrolyte. For long-range summation techniques, errors in magnitude can be mitigated by employing two-dimensional or corrected three dimensional electrostatic summations, which lead to electric fields that conform to those of a classical electrostatic parallel plate capacitor. With respect to charging, the changes in shape are a result of ions in the Stern layer (i.e. ions at the electrode surface) having a higher electrostatic affinity to constant potential electrodes than to constant charge electrodes. For electrolyte polarizability, shape changes originate from induced dipoles that soften the interaction of Stern layer ions with the electrode. The softening is traced to ion correlations vertical to the electrode surface that induce dipoles that oppose double layer formation. In general, our analysis indicates an accuracy dependent differential capacitance profile that transitions from the characteristic camel shape with coarser representations to a more diffuse profile with finer representations.

Haskins, Justin B.↗
DOE OSTI2024

Atomic dynamics of electrified solid–liquid interfaces in liquid-cell TEM

Electrified solid–liquid interfaces (ESLIs) play a key role in various electrochemical processes relevant to energy, biology and geochemistry. The electron and mass transport at the electrified interfaces may result in structural modifications that markedly influence the reaction pathways. For example, electrocatalyst surface restructuring during reactions can substantially affect the catalysis mechanisms and reaction products. Despite its importance, direct probing the atomic dynamics of solid–liquid interfaces under electric biasing is challenging owing to the nature of being buried in liquid electrolytes and the limited spatial resolution of current techniques for in situ imaging through liquids. Here, with our development of advanced polymer electrochemical liquid cells for transmission electron microscopy (TEM), we are able to directly monitor the atomic dynamics of ESLIs during copper (Cu)-catalysed CO 2 electroreduction reactions (CO 2 ERs). Our observation reveals a fluctuating liquid-like amorphous interphase. It undergoes reversible crystalline–amorphous structural transformations and flows along the electrified Cu surface, thus mediating the crystalline Cu surface restructuring and mass loss through the interphase layer. Furthermore, the combination of real-time observation and theoretical calculations unveils an amorphization-mediated restructuring mechanism resulting from charge-activated surface reactions with the electrolyte. Our results open many opportunities to explore the atomic dynamics and its impact in broad systems involving ESLIs by taking advantage of the in situ imaging capability.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine learning-driven descriptions of protein dynamics at solid-liquid interfaces

This chapter has described how ML has enabled quantitative analysis of HS-AFM data to discover the physical phenomena governing protein dynamics and ordering at solid-liquid interfaces. The research detailed in this chapter modeled the rotation models of protein nanorods, the discovery of which would otherwise not be possible. By tracking the trajectories of individual protein rods from frame to frame, it was possible to model Brownian type motion and behaviors and Levy-flight dynamics that had not previously been shown. We also described the application of the Python package AtomAI, which has been developed specifically to analyze and extract physical phenomena, providing exemplar code for training an ensemble of deep neural networks to produce the semantic segmentation of AFM data and functions for encoding and decoding local environments. We last described a combinatorial approach to analyze very noisy data with a densely covered substrate where the emergence of order for the protein liquid crystals could be elucidated. By combining the methods from Case 1 and 2, it was possible to obtain the center of mass and angle for each rod in the images and track the assembly of the rods over time into a 2D liquid crystal array on the surface of mica.

protein dynamics, solid-liquid interfaces, atomic ↗
NASA NTRS1987

Molecular dynamics of the water liquid-vapor interface

The results of molecular dynamics calculations on the equilibrium interface between liquid water and its vapor at 325 K are presented. For the TIP4P model of water intermolecular pair potentials, the average surface dipole density points from the vapor to the liquid. The most common orientations of water molecules have the C2 nu molecular axis roughly parallel to the interface. The distributions are quite broad and therefore compatible with the intermolecular correlations characteristic of bulk liquid water. All near-neighbor pairs in the outermost interfacial layers are hydrogen bonded according to the common definition adopted here. The orientational preferences of water molecules near a free surface differ from those near rigidly planar walls which can be interpreted in terms of patterns found in hexagonal ice 1. The mean electric field in the interfacial region is parallel to the mean polarization which indicates that attention cannot be limited to dipolar charge distributions in macroscopic descriptions of the electrical properties of this interface. The value of the surface tension obtained is 132 +/- 46 dyn/cm, significantly different from the value for experimental water of 68 dyn/cm at 325 K.

NASA Center ARC↗
NASA NTRS1980

Rotating Liquid Drops: Plateaus Experiment Revisited

The dynamics of liquid drops rotating in another liquid were studied experimentally with an oil drop suspended in a neutral buoyancy tank. New stable shapes not predicted by the theory were observed.

Tagg, R.↗
DOE OSTI2026

Electrochemical dynamics of imidazolium ionic liquids at graphene electrodes for energy storage applications

Electric double layer capacitors (EDLCs) are prominent energy storage systems that constitute the foundation of more reliable and sustainable energy infrastructures. Modern EDLCs often incorporate ionic liquids (ILs) as a key component in their electrolytes, leveraging the high electrochemical stability of ILs to enhance device performance. The performance and functionality of these capacitors also hinge on the interfacial behavior of ILs at electrode surfaces, which remain insufficiently understood. Here, we performed synchrotron infrared nanospectroscopy (SINS) in combination with density functional theory (DFT) calculations to investigate the electric double layers (EDLs) of three imidazolium-based ILs in a custom-designed graphene liquid cell. This approach revealed new insights into the dynamics of IL EDLs and the underpinning factors originating from the IL structures. Variations in anion size and structure were found to tune the ILs’ ability to form EDLs with compact and closely-correlated ion arrangements, which are critical for enhancing their capacitive performance. These findings highlight the intricate interactions between ions governed by their structures and charge behaviors, which underscores the opportunities for targeted design of IL-based electrolytes to optimize EDLC functionality.

Electric double layers↗
NASA NTRS1983

Theory of Compound Liquid Drops

Dynamic behavior is analyzed for drop within drop within infinite fluid. Report gives theoretical basis for understanding behavior of compound drops. Aids in planning and interpreting experiments in laboratory, spacecraft, and research aircraft. Provides insight into fabrication of target pellets for nuclear fusion.

Saffren, M. M.↗
NASA NTRS1991

Static shape and instability of an acoustically levitated liquid drop

Dynamical aspects of a drop drastically flattened by acoustic radiation stress are considered. Its static equilibrium has been studied, starting with a dislike shape and modeling the sound field and the associated radiation stress according to this geometry. It is suggested that, at low viscosity, the ripples are capillary waves generated by the parametric instability excited by the membrane vibration, which is driven by the sound pressure. Atomization occurs whenever the membrane becomes so thin that the vibration is sufficiently intense. Buckling occurs when an existent equilibrium is unstable to a radial oscillation of the membrane because of the Bernoulli effect. The radiation stress at the rim of the flattened drop is also destabilizing and leads to horizontal expansion and subsequent breakup.

Lee, C. P.↗
NASA NTRS1974

Analytical model for liquid rocket propellant feedline dynamics

A generalized analytical model and computer program have been developed to predict the frequency response of arbitrary liquid propellant feedline designs. The analytical model is based on an extension of an existing distributed parameter representation of a viscous fluid transmission line with laminar flow which was modified to include the effects of a turbulent mean flow. The effects of dissolved ullage gases, wall elasticity, localized gas or vapor bubbles, bellows, forced changes in length due to structural excitation, complex side branches, and structural mounting stiffness are also included. Each line component is written as a four-terminal, pressure-flow relationship in matrix form in the Laplace domain; the transfer function relating the pressure response at the line terminal (inducer inlet) to the external excitation is obtained in the computer program by sequential matrix substitution.

Holster, J. L.↗
NASA NTRS2014

Development, Verification and Validation of Parallel, Scalable Volume of Fluid CFD Program for Propulsion Applications

There are many instances involving liquid/gas interfaces and their dynamics in the design of liquid engine powered rockets such as the Space Launch System (SLS). Some examples of these applications are: Propellant tank draining and slosh, subcritical condition injector analysis for gas generators, preburners and thrust chambers, water deluge mitigation for launch induced environments and even solid rocket motor liquid slag dynamics. Commercially available CFD programs simulating gas/liquid interfaces using the Volume of Fluid approach are currently limited in their parallel scalability. In 2010 for instance, an internal NASA/MSFC review of three commercial tools revealed that parallel scalability was seriously compromised at 8 cpus and no additional speedup was possible after 32 cpus. Other non-interface CFD applications at the time were demonstrating useful parallel scalability up to 4,096 processors or more. Based on this review, NASA/MSFC initiated an effort to implement a Volume of Fluid implementation within the unstructured mesh, pressure-based algorithm CFD program, Loci-STREAM. After verification was achieved by comparing results to the commercial CFD program CFD-Ace+, and validation by direct comparison with data, Loci-STREAM-VoF is now the production CFD tool for propellant slosh force and slosh damping rate simulations at NASA/MSFC. On these applications, good parallel scalability has been demonstrated for problems sizes of tens of millions of cells and thousands of cpu cores. Ongoing efforts are focused on the application of Loci-STREAM-VoF to predict the transient flow patterns of water on the SLS Mobile Launch Platform in order to support the phasing of water for launch environment mitigation so that vehicle determinantal effects are not realized.

West, Jeff↗
NASA NTRS1999

Hydrodynamic Instability and Thermal Coupling in a Dynamic Model of Liquid-Propellant Combustion

For liquid-propellant combustion, the Landau/Levich hydrodynamic models have been combined and extended to account for a dynamic dependence of the burning rate on the local pressure and temperature fields. Analysis of these extended models is greatly facilitated by exploiting the realistic smallness of the gas-to-liquid density ratio rho. Neglecting thermal coupling effects, an asymptotic expression was then derived for the cellular stability boundary A(sub p)(k) where A(sub p) is the pressure sensitivity of the burning rate and k is the disturbance wavenumber. The results explicitly indicate the stabilizing effects of gravity on long-wave disturbances, and those of viscosity and surface tension on short-wave perturbations, and the instability associated with intermediate wavenumbers for critical negative values of A(sub p). In the limit of weak gravity, hydrodynamic instability in liquid-propellant combustion becomes a long-wave, instability phenomenon, whereas at normal gravity, this instability is first manifested through O(1) wavenumbers. In addition, surface tension and viscosity (both liquid and gas) each produce comparable effects in the large-wavenumber regime, thereby providing important modifications to the previous analyses in which one or more of these effects was neglected. For A(sub p)= O, the Landau/Levich results are recovered in appropriate limiting cases, although this typically corresponds to a hydrodynamically unstable parameter regime for p << 1. In addition to the classical cellular form of hydrodynamic stability, there exists a pulsating form corresponding to the loss of stability of steady, planar burning to time-dependent perturbations. This occurs for negative values of the parameter A(sub p), and is thus absent from the original Landau/Levich models. In the extended model, however, there exists a stable band of negative pressure sensitivities bounded above by the Landau type of instability, and below by this pulsating form of hydrodynamic instability. Indeed, nonsteady modes of combustion have been observed at low pressures in hydroxylammonium nitrate (HAN)-based liquid propellants, which often exhibit negative pressure sensitivities. While nonsteady combustion may correspond to secondary and higher-order bifurcations above the cellular boundary, it may also be a manifestation of this pulsating type of hydrodynamic instability. In the present work, a nonzero temperature sensitivity is incorporated into our previous asymptotic analyses. This entails a coupling of the energy equation to the previous purely hydrodynamic problem, and leads to a significant modification of the pulsating boundary such that, for sufficiently large values of the temperature-sensitivity parameter, liquid-propellant combustion can become intrinsically unstable to this alternative form of hydrodynamic instability. For simplicity, further attention is confined here to the inviscid version of the problem since, despite the fact that viscous and surface-tension effects are comparable, the qualitative nature of the cellular boundary remains preserved in the zero-viscosity limit, as does the existence of the pulsating boundary. The mathematical model adopts the classical assumption that there is no distributed reaction in either the liquid or gas phases, but now the reaction sheet, representing either a pyrolysis reaction or an exothermic decomposition at the liquid/gas interface, is assumed to depend on local conditions there.

Margolis, S. B.↗
DOE OSTI2024

Phonon dynamics in the chiral Kitaev spin liquid

Here, we investigate the effect of a magnetic field on the extended Kitaev spin-liquid state through phonon dynamics. Using a constrained fermionic self-consistent mean field method, we analyze the quantum spin liquid (QSL) ground state for the extended Kitaev model with both the Zeeman term and the perturbative three-spin interaction term 𝜅. Our results demonstrate the dependence of the stability of the Kitaev QSL state on the field direction, consistent with findings in the literature. Additionally, we calculate the phonon dynamics for acoustic phonons coupled to the Majorana fermion excitations of the Kitaev spin-liquid state, discussing the temperature and field evolution of these quantities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Dynamics of binary phase separation in liquid He-3-He-4 mixtures

Binary phase-separation dynamics in liquid mixtures of He-3 and He-4 has been investigated near the tricritical point with laser-light scattering techniques. Rapid decompression of the mixtures results in quenches into the miscibility gap so that both the metastable and unstable (spinodal) regions can be probed. Quenches into the unstable region allowed measurements of the normalized dynamic structure factor S(k,t) that confirm the dynamical scaling hypotheses for spinodal decomposition. Measurements made for concentrations well away from the tricritical value show different behavior and suggest the presence of a spinodal boundary. Forward scattering intensities for shallow quenches probe nucleation phenomena and permit quantitative measurements of anomalous super-cooling as a function of quench rate. Comparisons with data in organic binary mixtures are given.

Hoffer, J. K.↗
NASA NTRS1991

Observations of dynamic stall phenomena using liquid crystal coatings

Novel, shear stress-sensitive/temperature-insensitive liquid crystal coatings have been applied to the surface of an oscillating airfoil in order to ascertain the unsteady fluid physics associated with the dynamic-stall process. Surface microtufts and laser sheet/smoke-particle flow visualization were used to compare the liquid-crystal results. Boundary-layer transition and turbulent separation locations were measured as a function of geometric angle of attack. The results obtained are compared with Eppler (1980) aerodynamic design code predictions.

Reda, Daniel C.↗