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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Folding and translocation of the undecamer of poly-L-leucine across the water-hexane interface. A molecular dynamics study

The undecamer of poly-L-leucine at the water-hexane interface is studied by molecular dynamics simulations. This represents a simple model relevant to folding and insertion of hydrophobic peptides into membranes. The peptide, initially placed in a random coil conformation on the aqueous side of the system, rapidly translocates toward the hexane phase and undergoes interfacial folding into an alpha-helix in the subsequent 36 ns. Folding is nonsequential and highly dynamic. The initially formed helical segment at the N-terminus of the undecamer becomes transiently broken and, subsequently, reforms before the remainder of the peptide folds from the C-terminus. The formation of intramolecular hydrogen bonds during the folding of the peptide is preceded by a dehydration of the participating polar groups, as they become immersed in hexane. Folding proceeds through a short-lived intermediate, a 3(10)-helix, which rapidly interconverts to an alpha-helix. Both helices contribute to the equilibrium ensemble of folded structures. The helical peptide is largely buried in hexane, yet remains adsorbed at the interface. Its preferred orientation is parallel to the interface, although the perpendicular arrangement with the N-terminus immersed in hexane is only slightly less favorable. In contrast, the reversed orientation is highly unfavorable, because it would require dehydration of C-terminus carbonyl groups that do not participate in intramolecular hydrogen bonding. For the same reason, the transfer of the undecamer from the interface to the bulk hexane is also unfavorable. The results suggest that hydrophobic peptides fold in the interfacial region and, simultaneously, translocate into the nonpolar side of the interface. It is further implied that peptide insertion into the membrane is accomplished by rotating from the parallel to the perpendicular orientation, most likely in such a way that the N-terminus penetrates the bilayer.

NASA Discipline Exobiology↗
NASA NTRS1997

Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study

The free energy profiles of methanol and ethanol at the water liquid-vapor interface at 310K were calculated using molecular dynamics computer simulations. Both alcohols exhibit a pronounced free energy minimum at the interface and, therefore, have positive adsorption at this interface. The surface excess was computed from the Gibbs adsorption isotherm and was found to be in good agreement with experimental results. Neither compound exhibits a free energy barrier between the bulk and the surface adsorbed state. Scattering calculations of ethanol molecules from a gas phase thermal distribution indicate that the mass accommodation coefficient is 0.98, and the molecules become thermalized within 10 ps of striking the interface. It was determined that the formation of the solvation structure around the ethanol molecule at the interface is not the rate-determining step in its uptake into water droplets. The motion of an ethanol molecule in a water lamella was followed for 30 ns. The time evolution of the probability distribution of finding an ethanol molecule that was initially located at the interface is very well described by the diffusion equation on the free energy surface.

NASA Discipline Exobiology↗
NASA NTRS2000

The Dynamics of Miscible Interfaces: A Space Flight Experiment

Experiments as well as accompanying simulations are described that serve in preparation of a space flight experiment to study the dynamics of miscible interfaces. The investigation specifically addresses the importance of both nonsolenoidal effects as well as nonconventional Korteweg stresses in flows that give rise to steep but finite concentration gradients. The investigation focuses on the flow in which a less viscous fluid displaces one of higher viscosity and different density within a narrow capillary tube. The fluids are miscible in all proportions. An intruding finger forms that occupies a fraction of the total tube diameter. Depending on the flow conditions, as expressed by the Peclet number, a dimensionless viscosity ratio, and a gravity parameter, this fraction can vary between approximately 0.9 and 0.2. For large Pe values, a quasi-steady finger forms, which persists for a time of O(Pe) before it starts to decay, and Poiseuille flow and Taylor dispersion are approached asymptotically. Depending on the specific flow conditions, we observe a variety of topologically different streamline patterns, among them some that leak fluid from the finger tip. For small Pe values, the flow decays from the start and asymptotically reaches Taylor dispersion after a time of O(Pe). Comparisons between experiments and numerical simulations based on the 'conventional' assumption of solenoidal velocity fields and without Korteweg stresses yield poor agreement as far as the Pe value is concerned that distinguishes these two regimes. As one possibility, we attribute this lack of agreement to the disregard of these terms. An attempt is made to use scaling arguments in order to evaluate the importance of the Korteweg stresses and of the assumption of solenoidality. While these effects should be strongest in absolute terms when steep concentration fronts exist, i.e., at large Pe, they may be relatively most important at lower values of Pe. We subsequently compare these conventional simulations to more complete simulations that account for nonvanishing divergence as well as Korteweg stresses. While the exact value of the relevant stress coefficients are not known, ballpark numbers do exist, and their use in the simulations indicates that these stresses may indeed be important. We plan to evaluate these issues in detail by means of comparing a space experiment with corresponding simulations, in order to extract more accurate Korteweg stress coefficients, and to confirm or deny the importance of such stresses.

Maxworthy, Tony↗
NASA NTRS1997

Interactions of anesthetics with the water-hexane interface. A molecular dynamics study

The free energy profiles characterizing the transfer of nine solutes across the liquid-vapor interfaces of water and hexane and across the water-hexane interface were calculated from molecular dynamics simulations. Among the solutes were n-butane and three of its halogenated derivatives, as well as three halogenated cyclobutanes. The two remaining molecules, dichlorodifluoromethane and 1,2-dichloroperfluoroethane, belong to series of halo-substituted methanes and ethanes, described in previous studies (J. Chem. Phys. 1996, 104, 3760; Chem. Phys. 1996, 204, 337). Each series of molecules contains structurally similar compounds that differ greatly in anesthetic potency. The accuracy of the simulations was tested by comparing the calculated and the experimental free energies of solvation of all nine compounds in water and in hexane. In addition. the calculated and the measured surface excess concentrations of n-butane at the water liquid-vapor interface were compared. In all cases, good agreement with experimental results was found. At the water-hexane interface, the free energy profiles for polar molecules exhibited significant interfacial minima, whereas the profiles for nonpolar molecules did not. The existence of these minima was interpreted in terms of a balance between the free energy contribution arising from solute-solvent interactions and the work to form a cavity that accommodates the solute. These two contributions change monotonically, but oppositely, across the interface. The interfacial solubilities of the solutes, obtained from the free energy profiles, correlate very well with their anesthetic potencies. This is the case even when the Meyer-Overton hypothesis, which predicts a correlation between anesthetic potency and solubility in oil, fails.

NASA Center ARC↗
NASA NTRS2020

Ultrafast Melting at Metal-Semiconductor Interfaces: A Molecular Dynamics Study

Quantifying the thermodynamics of interfacial melting is important for several applications such as laser machining and designing radiation hardened electronic devices. Due to the short time and length scales that are involved in the process, molecular simulations provide an ideal path for understating the interfacial melting phenomena. In this work we investigate tungsten (W) – silicon carbide (SiC) interfaces which are relevant in modern high-power electronic devices. Classical molecular dynamics simulations along with the two-temperature model (TTM) were used to study the radiation induced melting of the interface while a neural network-based machine learning framework was used to track the transient re-crystallization process. The damage endured by the semiconductor at the interface following the radiation event is discussed in detail while the re-crystallization of the metal is described in terms of the classical nucleation theory.

Ashwin Ravichandran↗
NASA NTRS1991

Interaction of monovalent ions with the water liquid-vapor interface - A molecular dynamics study

Results of molecular dynamics calculations are presented for a series of ions at infinite dilution near the water liquid-vapor interface. The free energies of ion transfer from the bulk to the interface are discussed, as are the accompanying changes of water structure at the surface and ion mobilities as a function of their proximity to the interface. It is shown that simple dielectric models do not provide an accurate description of ions at the water surface. The results of the study should be useful in the development of better models incorporating the shape and molecular structure of the interface.

Wilson, Michael A.↗
NASA NTRS1993

Structure and energetics of model amphiphilic molecules at the water liquid-vapor interface - A molecular dynamics study

A molecular dynamics study of adsorption of p-n-pentylphenol at infinite dilution at the water liquid-vapor interface is reported. The calculated free energy of adsorption is -8.8 +/- 0.7 kcal/mol, in good agreement with the experimental value of -7.3 kcal/mol. The transition between the interfacial region and the bulk solution is sharp and well-defined by energetic, conformational, and orientational criteria. At the water surface, the phenol head group is mostly immersed in aqueous solvent. The most frequent orientation of the hydrocarbon tail is parallel to the interface, due to dispersion interactions with the water surface. This arrangement of the phenol ring and the alkyl chain requires that the chain exhibits a kink. As the polar head group is being moved into the solvent, the chain length increases and the tail becomes increasingly aligned toward the surface normal, such that the nonpolar part of the molecule exposed to water is minimized. The same effect was achieved when phenol was replaced by a more polar head group, phenolate.

Pohorille, Andrew↗
NASA NTRS2009

The Effect of Water on the Work of Adhesion at Epoxy Interfaces by Molecular Dynamics Simulation

Molecular dynamics simulation can be used to explore the detailed effects of chemistry on properties of materials. In this paper, two different epoxies found in aerospace resins are modeled using molecular dynamics. The first material, an amine-cured tetrafunctional epoxy, represents a composite matrix resin, while the second represents a 177 C-cured adhesive. Surface energies are derived for both epoxies and the work of adhesion values calculated for the epoxy/epoxy interfaces agree with experiment. Adding water -- to simulate the effect of moisture exposure -- reduced the work of adhesion in one case, and increased it in the other. To explore the difference, the various energy terms that make up the net work of adhesion were compared and the location of the added water was examined.

Hinkley, J.A.↗
NASA NTRS1987

The crustal dynamics intelligent user interface anthology

The National Space Science Data Center (NSSDC) has initiated an Intelligent Data Management (IDM) research effort which has, as one of its components, the development of an Intelligent User Interface (IUI). The intent of the IUI is to develop a friendly and intelligent user interface service based on expert systems and natural language processing technologies. The purpose of such a service is to support the large number of potential scientific and engineering users that have need of space and land-related research and technical data, but have little or no experience in query languages or understanding of the information content or architecture of the databases of interest. This document presents the design concepts, development approach and evaluation of the performance of a prototype IUI system for the Crustal Dynamics Project Database, which was developed using a microcomputer-based expert system tool (M. 1), the natural language query processor THEMIS, and the graphics software system GSS. The IUI design is based on a multiple view representation of a database from both the user and database perspective, with intelligent processes to translate between the views.

Short, Nicholas M., Jr.↗
NASA NTRS1992

Dynamics of growing interfaces

We propose a stochastic differential equation for the growth of interfaces that is invariant under reparametrization and thus incorporates the change in local time scales resulting from nonlinear distortions. In its most general form, the equation accommodates overhanging configurations and in the nearly planar limit it reduces to previously proposed interface evolution models. The new features are relevant and lead to qualitatively new behavior at long times.

Maritan, Amos↗
NASA NTRS2005

The Dynamics of Miscible Interfaces: A Space Flight Experiment

This report presents experiments of a less viscous liquid displaced by a more viscous, miscible liquid in a vertical tube of small diameter. The liquids used are silicone oils of various viscosities. The more viscous fluid has a higher density than the less viscous fluid. The experiments showed that the interface between the liquids can be unstable and exhibits an asymmetric, sinuous shape for downward displacement. The Reynolds number is negligibly small in these experiments and the Peclet number for mass transfer is O(50)-0(l0(exp 5)). The influence of gravity is characterized by the dimensionless parameter F=g(Delta)(rho)d(sup 2)/(mu)U where g is the acceleration due to gravity, Delta(rho) is the density difference between the fluids, d is the tube diameter, mu is the viscosity of the more viscous fluid, and U is the displacement speed. Visualization and PIV measurement of the unstable linger are reported. Experiments were also conducted to study immiscible displacements in tubes in order to compare with previously obtained results for miscible fluids.

Maxworthy, Tony↗
NASA NTRS1989

Interaction of a sodium ion with the water liquid-vapor interface

Molecular dynamics results are presented for the density profile of a sodium ion near the water liquid-vapor interface at 320 K. These results are compared with the predictions of a simple dielectric model for the interaction of a monovalent ion with this interface. The interfacial region described by the model profile is too narrow and the profile decreases too abruptly near the solution interface. Thus, the simple model does not provide a satisfactory description of the molecular dynamics results for ion positions within two molecular diameters from the solution interface where appreciable ion concentrations are observed. These results suggest that surfaces associated with dielectric models of ionic processes at aqueous solution interfaces should be located at least two molecular diameters inside the liquid phase. A free energy expense of about 2 kcal/mol is required to move the ion within two molecular layers of the free water liquid-vapor interface.

NASA Center ARC↗
NASA NTRS1993

Isomerization reaction dynamics and equilibrium at the liquid-vapor interface of water. A molecular-dynamics study

The gauche-trans isomerization reaction of 1,2-dichloroethane at the liquid-vapor interface of water is studied using molecular-dynamics computer simulations. The solvent bulk and surface effects on the torsional potential of mean force and on barrier recrossing dynamics are computed. The isomerization reaction involves a large change in the electric dipole moment, and as a result the trans/gauche ratio is considerably affected by the transition from the bulk solvent to the surface. Reactive flux correlation function calculations of the reaction rate reveal that deviation from the transition-state theory due to barrier recrossing is greater at the surface than in the bulk water. This suggests that the system exhibits non-Rice-Ramsperger-Kassel-Marcus behavior due to the weak solvent-solute coupling at the water liquid-vapor interface.

Benjamin, Ilan↗
NASA NTRS1987

Decoupled dynamic analysis of combined systems by iterative determination of interface accelerations

A dynamic analysis technique is presented that can be used to determine the response of a discrete model of a large linear structural system composed of multiple substructures. The technique circumvents the costly computation of the modal characteristics of the combined system. This is accomplished by relying on a predictor-corrector scheme to converge iteratively to the interface accelerations of the combined system, while the equations of motions of the individual structures are integrated separately. In this regard, the temporal slopes of the interface accelerations (jerks) are computed at each time point of integration to predict the interface accelerations at the next time point. The proposed technique is exemplified by conducting a Space Shuttle landing loads analysis; the obtained numerical data demonstrate its reliability and efficiency.

Spanos, P. D.↗
NASA NTRS2001

Novel Shapes of Miscible Interfaces Observed

The dynamics of miscible displacements in a cylindrical tube are being investigated experimentally and numerically, with a view to understand the complex processes that occur, for example, in enhanced oil recovery, hydrology, and filtration. We have observed complex shapes of the interface between two liquids that mix with each other when the less viscous liquid is displaced by the more viscous one in a tube. A less viscous fluid that displaces a more viscous fluid is known to propagate in the form of a "finger," and a flight experiment proposed by Maxworthy et al. to investigate the miscible-interface dynamics is currently being developed by NASA. From the current theory of miscible displacements, which was developed for a porous medium satisfying Darcy's law, it can be shown that in the absence of gravity the interface between the fluids is destabilized and thus susceptible to fingering only when a more viscous fluid is displaced by a less viscous one. Therefore, if the interface is initially flat and the more viscous fluid displaces the less viscous fluid, the interface ought to be stable and remain flat. However, numerical simulations by Chen and Meiburg for such displacement in a cylindrical tube show that the interface is unstable and a finger of the more viscous fluid is indeed formed. Preliminary experiments performed at the NASA Glenn Research Center show that not only can fingering occur when the more viscous fluid displaces a less viscous one in a cylindrical tube, but also that under certain conditions the advancing finger achieves a sinuous or snakelike shape. These experiments were performed using silicone oils in a vertical pipette of small diameter. In the initial configuration, the more viscous fluid rested on top of the less viscous one, and the interface was nominally flat. A dye was added to the upper liquid for ease of observation of the interface between the fluids. The flow was initiated by draining the lower fluid from the bottom of the pipette, at speeds less than 0.1 mm/sec.

Balasubramaniam, Ramaswamy↗
NASA NTRS2018

Recent Advances to Estimation of Fixed-Interface Modal Models Using Dynamic Substructuring

In 2010, Allen & Mayes proposed to estimate the fixed-interface modes of a structure by measuring the modes of the structure bolted to a fixture and then applying constraints to the fixture using the transmission simulator method. While the method proved useful, and has indeed been used in studies since that point, a few peculiarities were noted. First, in some cases the estimated fixed-base natural frequencies were observed to converge very slowly to the true values (in simulated experiments) as the number of constraints was increased. To formulate these constraints, prior studies used only the free-interface modes of the fixture or the measured modes of the assembly. This work extends that to consider other sets of constraints, showing improved results. Furthermore, in some prior studies it has been observed that there were errors of more than 10% in the natural frequencies even when the fixture motion was hundreds of times smaller than the motion of the structure of interest (and so it had presumably been removed). This work explores this phenomenon, seeking to use the strain energy in the fixture, to the extent that it can be estimated using a test-analysis model for the fixture, as a metric to predict frequency error. The proposed methods are explored by applying them to simulated measurements from a beam and from the NASA Space Launch System coupled to the Mobile Launcher.

Allen, Mathew S.↗