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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Ion transport in sub-5-nm graphene nanopores

Graphene nanopore is a promising device for single molecule sensing, including DNA bases, as its single atom thickness provides high spatial resolution. To attain high sensitivity, the size of the molecule should be comparable to the pore diameter. However, when the pore diameter approaches the size of the molecule, ion properties and dynamics may deviate from the bulk values and continuum analysis may not be accurate. In this paper, we investigate the static and dynamic properties of ions with and without an external voltage drop in sub-5-nm graphene nanopores using molecular dynamics simulations. Ion concentration in graphene nanopores sharply drops from the bulk concentration when the pore radius is smaller than 0.9 nm. Ion mobility in the pore is also smaller than bulk ion mobility due to the layered liquid structure in the pore-axial direction. Our results show that a continuum analysis can be appropriate when the pore radius is larger than 0.9 nm if pore conductivity is properly defined. Since many applications of graphene nanopores, such as DNA and protein sensing, involve ion transport, the results presented here will be useful not only in understanding the behavior of ion transport but also in designing bio-molecular sensors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Thermodynamic and kinetic anisotropies in octane thin films

Confinement breaks the translational symmetry of materials, making all thermodynamic and kinetic quantities functions of position. Such symmetry breaking can be used to obtain configurations that are not otherwise accessible in the bulk. Here, we use computer simulations to explore the effect of substrate-liquid interactions on thermodynamic and kinetic anisotropies induced by a solid substrate. We consider n-octane nano-films that are in contact with substrates with varying degrees of attraction, parameterized by an interaction parameter ϵ{sub S}. Complete freezing of octane nano-films is observed at low temperatures, irrespective of ϵ{sub S}, while at intermediate temperatures, a frozen monolayer emerges at solid-liquid and vapor-liquid interfaces. By carefully inspecting the profiles of translational and orientational relaxation times, we confirm that the translational and orientational degrees of freedom are decoupled at these frozen monolayers. At sufficiently high temperatures, however, free interfaces and solid-liquid interfaces close to loose (low-ϵ{sub S}) substrates undergo “pre-freezing,” characterized by mild peaks in several thermodynamic quantities. Two distinct dynamic regimes are observed at solid-liquid interfaces. The dynamics is accelerated in the vicinity of loose substrates, while sticky (high-ϵ{sub S}) substrates decelerate dynamics, sometimes by as much as two orders of magnitude. These two distinct dynamical regimes have been previously reported by Haji-Akbari and Debenedetti [J. Chem. Phys. 141, 024506 (2014)] for a model atomic glass-forming liquid. We also confirm the existence of two correlations—proposed in the above-mentioned work—in solid-liquid subsurface regions of octane thin films, i.e., a correlation between atomic density and normal stress, and between atomic translational relaxation time and lateral stress. Finally, we inspect the ability of different regions of an octane film to explore the potential energy landscape by performing inherent structure calculations, and observe no noticeable difference between the free surface and the bulk in efficiently exploring the potential energy landscape. This is unlike the films of model atomic glass formers that tend to sample their respective landscape more efficiently at free surfaces. We discuss the implications of this finding to the ability of octane—and other n-alkanes—to form ultrastable glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Dynamics of soft Nanomaterials captured by transmission electron microscopy in liquid water

In this paper we present in situ transmission electron microscopy (TEM) of soft, synthetic nanoparticles with a comparative analysis using conventional TEM methods. This comparison is made with the simple aim of describing what is an unprecedented example of in situ imaging by TEM. However, we contend the technique will quickly become essential in the characterization of analogous systems, especially where dynamics are of interest in the solvated state. In this case, particles were studied which were obtained from the direct polymerization of an oxaliplatin analog, designed for an ongoing program in novel chemotherapeutic delivery systems. The resulting nanoparticles provided sufficient contrast for facile imaging in situ, and point toward key design parameters that enable this new characterization approach for organic nanomaterials. We describe the preparation of the synthetic micellar nanoparticles to- gether with their characterization in liquid water.

Environmental Molecular Sciences Laboratory↗
NASA NTRS1992

Liquid draining shut-off induced geyser and slosh wave excitation at suction dip during draining in microgravity

The dynamical behavior of vapor ingestion, liquid residual at the incipience of suction dip, liquid hydrogen shut-off at the incipience of suction dip, and slosh wave excitation under normal and various reduced gravity environments and different flow rates of liquid during draining have been investigated. It shows that the liquid residual at the incipience of suction dip increases as the values of gravity environment decrease from normal gravity to lower reduced gravity, and also that the liquid residual increases as the flow rates of liquid increase during the courses of liquid hydrogen draining. It also shows that slosh waves accompanied by strong geyser are developed for surge-related flowfields at the moment of liquid hydrogen shut-off. Slosh wave excitation, during the liquid hydrogen shut-off, shift the fluid mass distribution in the container which imposes time-dependent variation in spacecraft moment of inertia.

Hung, R. J.↗
DOE OSTI2012

Icosahedral short-range order in amorphous Cu80Si20 by ab initio molecular dynamics simulation study

Short-range order in liquid and amorphous structures of Cu80Si20 is studied by ab initio molecular dynamics simulations. We performed the simulations at 1140 and 300 K respectively to investigate the local structure change from liquid to amorphous. The result of structure factor in comparison with experimental data indicates that our simulation of amorphous Cu80Si20 is reliable. By using the bond-angle distribution function, Honeycutt–Andersen index, Voronoi tessellation method, and the atomistic cluster alignment method, the icosahedral short-range order in the system is revealed. Strong Cu–Si interaction was also observed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interpreting dynamic-compression experiments to uncover the time dependence of freezing: Application to gallium

Using pulsed-power magnetic field sources to compress gallium to gigapascal pressures on nanosecond timescales, we report here experiments on shockless dynamic compression of a liquid metal. Time-resolved velocimetry data reveal signatures of rapid freezing from a metastable liquid state, and we demonstrate that the kinetics of this nonequilibrium solidification can be accurately simulated with a computational modeling framework we have developed in previous studies, where classical nucleation theory is coupled with hydrodynamics. Notably, velocity traces in some of our experiments show evidence of a phase transition, while others do not, even though other types of evidence suggest that solidification may be occurring in all of them. We explain how predictions made by our models regarding the presence or absence of these phase-transition signatures motivated additional experiments that later confirmed the theoretical predictions. Our analysis shows that due to the rapid, quasi-isentropic nature of the loading path, our experiments were able to compress liquid gallium to metastable states that are undercooled below the equilibrium melt temperature by more than 300 K and exhibit pressures that approach five times the equilibrium melt pressure. The understanding gained in this study should form the basis for future dynamic-compression experiments aimed at interrogating melt curves at high pressures.

gallium↗
DOE OSTI2017

Switching off hydrogen-bond-driven excitation modes in liquid methanol

Hydrogen bonding plays an essential role on intermolecular forces, and consequently on the thermodynamics of materials defined by this elusive bonding character. It determines the property of a vital liquid as water as well as many processes crucial for life. The longstanding controversy on the nature of the hydrogen bond (HB) can be settled by looking at the effect of a vanishing HB interaction on the microscopic properties of a given hydrogen-bonded fluid. This task suits the capabilities of computer simulations techniques, which allow to easily switch off HB interactions. We then use molecular dynamics to study the microscopic properties of methanol, a prototypical HB liquid. Fundamental aspects of the dynamics of methanol at room temperature were contextualised only very recently and its rich dynamics was found to have striking analogies with that of water. The lower temperature (200 K) considered in the present study led us to observe that the molecular centre-of-mass dynamics is dominated by four modes. Most importantly, the computational ability to switch on and off hydrogen bonds permitted us to identify which, among these modes, have a pure HB-origin. This clarifies the role of hydrogen bonds in liquid dynamics, disclosing new research opportunities and unexplored interpretation schemes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Some Recent Observations on the Burning of Isolated N-Heptane and Alcohol Droplets

In a joint program involving Prof. F.A. Williams of the University of California, San Diego and Dr. V. Nayagam of the National Center for Microgravity Research on Combustion and Fluid Dynamics, the combustion of liquid fuel droplets of n-heptane, n-decane, methanol, methanol-water, ethanol and ethanol-water having initial diameters between about 1 mm and 6 mm continues to be studied. The objectives of the work are to improve fundamental knowledge of droplet combustion dynamics for pure fuels and fuel-water mixtures through microgravity experiments and theoretical analyses. The Princeton contributions to the collaborative program supports the engineering design, data analysis, and data interpretation requirements for the study of initially single component, spherically symmetric, isolated droplet combustion studies through experiments and numerical modeling. The complementary UCSD contributions apply asymptotic theoretical analyses and are described in the published literature and in a companion communication in this conference. The combined program continues to focus on analyses of results obtained from Fiber Supported Droplet Combustion (FSDC) experiments (FSDC-2, STS- 94) conducted with the above fuels in shuttle cabin air and Droplet Combustion Experiment (DCE) data obtained for unsupported and fiber supported droplets of n-heptane in Helium-Oxygen mixtures and cabin air (STS-83, STS-94). The program is preparing for a second DCE experimental mission using methanol/methanol-water as fuels and helium-oxygen-nitrogen environments. DCE-2 is to be conducted aboard the International Space Station. Emphases of recent Princeton work are on the study of simple alcohols (methanol, ethanol) and alcohol/water mixtures as fuels, with time-dependent measurements of drop size, flame-standoff, liquid-phase composition, and finally, extinction. Ground based experiments have included bench-scale studies at Princeton and collaborative experimental studies in the 2.2 second drop tower at NASA-Glenn Research Center.

Dryer, F. L.↗
DOE OSTI2019

Direct Observation of Early Stages of Growth of Multilayered DNA-Templated Au-Pd-Au Core-Shell Nanoparticles in Liquid Phase

We report here on direct observation of early stages of formation of multilayered bimetallic Au-Pd core-shell nanocubes and Au-Pd-Au core-shell nanostars in liquid phase using low-dose in situ scanning transmission electron microscopy (S/TEM) with the continuous flow fluid cell. The reduction of Pd and formation of Au-Pd core-shell is achieved through the flow of the reducing agent. Initial rapid growth of Pd on Au along <111> direction is followed by a slower rearrangement of Pd shell. We propose the mechanism for the DNA-directed shape transformation of Au-Pd core-shell nanocubes to adopt a nanostar-like morphology in the presence of T 30 DNA and discuss the observed nanoparticle motion in the confined volume of the fluid cell. The growth of Au shell over Au-Pd nanocube is initiated at the vertices of the nanocubes, leading to the preferential growth of the {111} facets and resulting in formation of nanostar-like particles. While the core-shell nanostructures formed in a fluid cell in situ under the low-dose imaging conditions closely resemble those obtained in solution syntheses, the reaction kinetics in the fluid cell is affected by the radiolysis of liquid reagents induced by the electron beam, altering the rate-determining reaction steps. We discuss details of the growth processes and propose the reaction mechanism in liquid phase in situ .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence

Alchemical free energy calculations via molecular dynamics have been applied to obtain thermodynamic properties related to solid–liquid equilibrium conditions, such as melting points. In recent years, the pseudo-supercritical path (PSCP) method has proved to be an important approach to melting point prediction due to its flexibility and applicability. In the present work, we propose improvements to the PSCP alchemical cycle to make it more compact and efficient through a concerted evaluation of different potential energies. The multistate Bennett acceptance ratio (MBAR) estimator was applied at all stages of the new cycle to provide greater accuracy and uniformity, which is essential concerning uncertainty calculations. In particular, for the multistate expansion stage from solid to liquid, we employed the MBAR estimator with a reduced energy function that allows affine transformations of coordinates. Free energy and mean derivative profiles were calculated at different cycle stages for argon, triazole, propenal, and the ionic liquid 1-ethyl-3-methyl-imidazolium hexafluorophosphate. Comparisons showed a better performance of the proposed method than the original PSCP cycle for systems with higher complexity, especially the ionic liquid. Furthermore, a detailed study of the expansion stage revealed that remapping the centers of mass of the molecules or ions is preferable to remapping the coordinates of each atom, yielding better overlap between adjacent states and improving the accuracy of the methodology.

25 ENERGY STORAGE↗
NASA NTRS2004

Novel Optical Diagnostic Techniques for Studying Particle Contact and Deposition Upon a Large Cylinder in a Sheared Suspension

The objectives of this research project were: 1) To study the fluid dynamics of sheared particle-liquid suspensions and the impact of differential particle-fluid inertia; 2) To develop new techniques for observing suspension particle contact and deposition upon solid surfaces. Dr. Yoda was supported by the NASA Office of Biological and Physical Research on a four-year grant from March 2000 through November 2004 for a ground-based study on the fluid dynamics of sheared particle-liquid suspensions and the impact of differential particle-fluid inertia on such flows. Such inertial effects can only be observed in reduced-gravity environments since they are overwhelmed by buoyancy effects on Earth. Moreover, these inertial effects will have a significant impact upon suspension flows in microgravity. Suspension dynamics are of importance in a wide variety of advanced life systems applications, including water reclamation and dust mitigation in confined habitats.

Rashidnia, Nasser↗
DOE OSTI2015

Microfluidic sorting of protein nanocrystals by size for X-ray free-electron laser diffraction

The advent and application of the X-ray free-electron laser (XFEL) has uncovered the structures of proteins that could not previously be solved using traditional crystallography. While this new technology is powerful, optimization of the process is still needed to improve data quality and analysis efficiency. One area is sample heterogeneity, where variations in crystal size (among other factors) lead to the requirement of large data sets (and thus 10–100 mg of protein) for determining accurate structure factors. To decrease sample dispersity, we developed a high-throughput microfluidic sorter operating on the principle of dielectrophoresis, whereby polydisperse particles can be transported into various fluid streams for size fractionation. Using this microsorter, we isolated several milliliters of photosystem I nanocrystal fractions ranging from 200 to 600 nm in size as characterized by dynamic light scattering, nanoparticle tracking, and electron microscopy. Sorted nanocrystals were delivered in a liquid jet via the gas dynamic virtual nozzle into the path of the XFEL at the Linac Coherent Light Source. We obtained diffraction to ∼4 Å resolution, indicating that the small crystals were not damaged by the sorting process. We also observed the shape transforms of photosystem I nanocrystals, demonstrating that our device can optimize data collection for the shape transform-based phasing method. Using simulations, we show that narrow crystal size distributions can significantly improve merged data quality in serial crystallography. From this proof-of-concept work, we expect that the automated size-sorting of protein crystals will become an important step for sample production by reducing the amount of protein needed for a high quality final structure and the development of novel phasing methods that exploit inter-Bragg reflection intensities or use variations in beam intensity for radiation damage-induced phasing. This method will also permit an analysis of the dependence of crystal quality on crystal size.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Liquid hydrogen suction dip and slosh wave excitation during draining under normal and reduced gravity environments

The paper discusses the dynamical behavior of vapor ingestion, liquid residual at the incipience of suction dip, slosh wave excitation under normal and reduced gravity and different flow rates during liquid hydrogen draining. Liquid residuals at the incipience of suction dip increase as the values of gravity decrease. Also liquid residuals increase with the draining flow rates. Lower ratio of Bond number and Weber number are unable to excite slosh waves. Lower flow rates and higher gravity excites waves with lower frequencies and higher wave amplitude slosh waves.

Hung, R. J.↗
NASA NTRS2015

Preliminary Simulations of the Ullage Dynamics in Microgravity during the Jet Mixing Portion of Tank Pressure Control Experiments

The results of CFD simulations of microgravity tank pressure control experiments performed on the Space Shuttle are presented. A 13.7 liter acrylic model tank was used in these experiments. The tank was filled to an 83 percent fill fraction with Freon refrigerant to simulate cryogenic propellants stored in space. In the experiments, a single liquid jet near the bottom of the tank was used for mixing the tank. Simulations at a range of jet Weber numbers were performed. Qualitative comparisons of the liquid and gas interface dynamics observed and recorded in the experiments and those computed are shown and discussed. The simulations were able to correctly capture jet penetration of the ullage, qualitatively reproduce ullage shapes and dynamics, as well as the final equilibrium position of the ullage.

jet mixing↗
NASA NTRS2015

Preliminary Simulations of the Ullage Dynamics in Microgravity During the Jet Mixing Portion of Tank Pressure Control Experiments

The results of CFD simulations of microgravity tank pressure control experiments performed on the Space Shuttle are presented. A 13.7 liter acrylic model tank was used in these experiments. The tank was filled to an 83 percent fill fraction with Freon refrigerant to simulate cryogenic propellants stored in space. In the experiments, a single liquid jet near the bottom of the tank was used for mixing the tank. Simulations at a range of jet Weber numbers were performed. Qualitative comparisons of the liquid and gas interface dynamics observed and recorded in the experiments and those computed are shown and discussed. The simulations were able to correctly capture jet penetration of the ullage, qualitatively reproduce ullage shapes and dynamics, as well as the final equilibrium position of the ullage.

simulation↗
DOE OSTI2017

Delocalization and stretch-bend mixing of the HOH bend in liquid water

Liquid water’s rich sub-picosecond vibrational dynamics arise from the interplay of different high- and low-frequency modes evolving in a strong yet fluctuating hydrogen bond network. Recent studies of the OH stretching excitations of H 2 O indicate that they are delocalized over several molecules, raising questions about whether the bending vibrations are similarly delocalized. In this paper, we take advantage of an improved 50 fs time-resolution and broadband infrared (IR) spectroscopy to interrogate the 2D IR lineshape and spectral dynamics of the HOH bending vibration of liquid H2O. Indications of strong bend-stretch coupling are observed in early time 2D IR spectra through a broad excited state absorption that extends from 1500 cm -1 to beyond 1900 cm -1 , which corresponds to transitions from the bend to the bend overtone and OH stretching band between 3150 and 3550 cm -1 . Pump-probe measurements reveal a fast 180 fs vibrational relaxation time, which results in a hot-ground state spectrum that is the same as observed for water IR excitation at any other frequency. The fastest dynamical time scale is 80 fs for the polarization anisotropy decay, providing evidence for the delocalized or excitonic character of the bend. Finally, normal mode analysis conducted on water clusters extracted from molecular dynamics simulations corroborate significant stretch-bend mixing and indicate delocalization of δ HOH on 2-7 water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Role of excited state solvent fluctuations on time-dependent fluorescence Stokes shift

We explore the connection between the solvation dynamics of a chromophore upon photon excitation and equilibrium fluctuations of the solvent. Using molecular dynamics simulations, fluorescence Stokes shift for the tryptophan in Staphylococcus nuclease was examined using both nonequilibrium calculations and linear response theory. When the perturbed and unperturbed surfaces exhibit different solvent equilibrium fluctuations, the linear response approach on the former surface shows agreement with the nonequilibrium process. This agreement is excellent when the perturbed surface exhibits Gaussian statistics and qualitative in the case of an isomerization induced non-Gaussian statistics. However, the linear response theory on the unperturbed surface breaks down even in the presence of Gaussian fluctuations. Experiments also provide evidence of the connection between the excited state solvent fluctuations and the total fluorescence shift. These observations indicate that the equilibrium statistics on the excited state surface characterize the relaxation dynamics of the fluorescence Stokes shift. Our studies specifically analyze the Gaussian fluctuations of the solvent in the complex protein environment and further confirm the role of solvent fluctuations on the excited state surface. The results are consistent with previous investigations, found in the literature, of solutes dissolved in liquids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗