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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The role of sub-surface hydrogen on CO 2 reduction and dynamics on Ni(110): An ab initio molecular dynamics study

The catalytic reduction of carbon dioxide is a crucial step in many chemical industrial reactions, such as methanol synthesis, the reverse water-gas shift reaction (rWGS) and formic acid synthesis. Here, we investigate the role of bulk hydrogen, where hydrogen atoms are found deep inside a metal surface as opposed to subsurface ones, upon CO 2 reduction over a Ni(110) surface using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. While it has previously been shown that subsurface hydrogen stabilizes CO 2 and can aid in overcoming reaction barriers, the role of bulk hydrogen is less studied and thus unknown with regard to CO 2 reduction. Furthermore, we find that the presence of bulk hydrogen can significantly alter the electronic structure of the Ni(110) surface, particularly the work function and d-band center, such that CO 2 adsorbs more strongly to the surface and is more easily reduced. Our results show an enhanced CO 2 dissociation in the presence of bulk hydrogen, shedding light on a hitherto underappreciated mechanistic pathway for CO 2 reduction on metal surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Ab-initio vibrational dynamics study of silver nanoclusters

The size dependent structural, electronic and vibrational properties of silver metal clusters along with its bulk counterparts have been studied using the first principles calculations within density functional theory. The size effect was studied by calculating a series of clusters discussed in terms of the increase in band gap when going from the bulk to cluster. The phonon calculations show that the clusters with smaller size are dynamically stable. Our findings will give some reference to the insight understanding of the electronic and vibrational properties of size orientation dependent Ag metal cluster.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

X-ray and molecular dynamics study of the temperature-dependent structure of molten NaF-Zr⁢F 4

The local atomic structure of NaF-Zr⁢F 4 (53–47 mol%) molten system and its evolution with temperature are examined with x-ray scattering measurements which are then used to validate the quality of ab initio and neural network-based molecular dynamics (NNMD) calculations in the temperature range 515–700°⁢C. The machine-learning enhanced NNMD calculations offer improved efficiency while maintaining accuracy at higher distances compared to ab initio calculations. Looking at the evolution of the pair distribution function with increasing temperature, a fundamental change in the liquid structure within the selected temperature range, accompanied by a slight decrease in overall correlation is revealed. NNMD calculations indicate the coexistence of three different fluorozirconate complexes: [Zr⁢F 6 ] 2– , [Zr⁢F 7 ] 3– , and [Zr⁢F 8 ] 4– , with a shift in the dominant coordination state from the 7-coordinated Zr cation toward a 6-coordinated cation with increasing temperature. The study also highlights the metastability of different local coordination structures, with frequent interconversions between the 6- and 7-coordinate states. Analysis of the Zr-F-Zr angular distribution function reveals the presence of both “edge-sharing” and “corner-sharing” fluorozirconate complexes with specific bond angles and distances in accord with previous studies, while the next-nearest-neighbor cation-cation correlations demonstrate a clear preference for unlike cations as nearest-neighbor pairs, emphasizing nonrandom arrangement. Finally, these findings contribute to a comprehensive understanding of the complex local structure of the molten salt, providing insights into temperature-dependent preferences and correlations within the molten system.

36 MATERIALS SCIENCE↗
NASA NTRS2013

A Computational Fluid Dynamics Study of Swirling Flow Reduction by using Anti-vortex Baffle

An anti-vortex baffle is a liquid propellant management device placed adjacent to an outlet of the propellant tank. Its purpose is to substantially reduce or eliminate the formation of free surface dip and vortex, as well as prevent vapor ingestion into the outlet, as the liquid drains out through the flight. To design an effective anti-vortex baffle, Computational Fluid Dynamic (CFD) simulations were undertaken for the NASA Ares I vehicle LOX tank subjected to the simulated flight loads with and without the anti-vortex baffle. The Six Degree-Of-Freedom (6- DOF) dynamics experienced by the Crew Launch Vehicle (CLV) during ascent were modeled by modifying the momentum equations in a CFD code to accommodate the extra body forces from the maneuvering in a non-inertial frame. The present analysis found that due to large moments, the CLV maneuvering has significant impact on the vortical flow generation inside the tank. Roll maneuvering and side loading due to pitch and yaw are shown to induce swirling flow. The vortical flow due to roll is symmetrical with respect to the tank centerline, while those induced by pitch and yaw maneuverings showed two vortices side by side. The study found that without the anti-vortex baffle, the swirling flow caused surface dip during the late stage of drainage and hence early vapor ingestion. The flow can also be non-uniform in the drainage pipe as the secondary swirling flow velocity component can be as high as 10% of the draining velocity. An analysis of the vortex dynamics shows that the swirling flow in the drainage pipe during the Upper Stage burn is mainly the result of residual vortices inside the tank due to conservation of angular momentum. The study demonstrated that the swirling flow in the drainage pipe can be effectively suppressed by employing the anti-vortex baffle.

Yang, H. Q.↗
NASA NTRS2017

A Computational Fluid Dynamics Study of Swirling Flow Reduction by Using Anti-Vortex Baffle

An anti-vortex baffle is a liquid propellant management device placed adjacent to an outlet of the propellant tank. Its purpose is to substantially reduce or eliminate the formation of free surface dip and vortex, as well as prevent vapor ingestion into the outlet, as the liquid drains out through the flight. To design an effective anti-vortex baffle, Computational Fluid Dynamic (CFD) simulations were undertaken for the NASA Ares I vehicle LOX tank subjected to the simulated flight loads with and without the anti-vortex baffle. The Six Degree-Of-Freedom (6-DOF) dynamics experienced by the Crew Launch Vehicle (CLV) during ascent were modeled by modifying the momentum equations in a CFD code to accommodate the extra body forces from the maneuvering in a non-inertial frame. The present analysis found that due to large moments, the CLV maneuvering has a significant impact on the vortical flow generation inside the tank. Roll maneuvering and side loading due to pitch and yaw are shown to induce swirling flow. The vortical flow due to roll is symmetrical with respect to the tank centerline, while those induced by pitch and yaw maneuverings showed two vortices side by side. The study found that without the anti-vortex baffle, the swirling flow caused surface dip during the late stage of drainage and hence early vapor ingestion. The flow can also be non-uniform in the drainage pipe as the secondary swirling flow velocity component can be as high as 10% of the draining velocity. An analysis of the vortex dynamics shows that the swirling flow in the drainage pipe during the Upper Stage burn is mainly the result of residual vortices inside the tank due to the conservation of angular momentum. The study demonstrated that the swirling flow in the drainage pipe can be effectively suppressed by employing the anti-vortex baffle.

Yang, H. Q.↗
NASA NTRS2017

A Computational Fluid Dynamics Study of Swirling Flow Reduction by Using Anti-Vortex Baffle

An anti-vortex baffle is a liquid propellant management device placed adjacent to an outlet of the propellant tank. Its purpose is to substantially reduce or eliminate the formation of free surface dip and vortex, as well as prevent vapor ingestion into the outlet, as the liquid drains out through the flight. To design an effective anti-vortex baffle, Computational Fluid Dynamic (CFD) simulations were undertaken for the NASA Ares I vehicle LOX tank subjected to the simulated flight loads with and without the anti-vortex baffle. The Six Degree-Of-Freedom (6-DOF) dynamics experienced by the Crew Launch Vehicle (CLV) during ascent were modeled by modifying the momentum equations in a CFD code to accommodate the extra body forces from the maneuvering in a non-inertial frame. The present analysis found that due to large moments, the CLV maneuvering has a significant impact on the vortical flow generation inside the tank. Roll maneuvering and side loading due to pitch and yaw are shown to induce swirling flow. The vortical flow due to roll is symmetrical with respect to the tank centerline, while those induced by pitch and yaw maneuverings showed two vortices side by side. The study found that without the anti-vortex baffle, the swirling flow caused surface dip during the late stage of drainage and hence early vapor ingestion. The flow can also be non-uniform in the drainage pipe as the secondary swirling flow velocity component can be as high as 10% of the draining velocity. An analysis of the vortex dynamics shows that the swirling flow in the drainage pipe during the Upper Stage burn is mainly the result of residual vortices inside the tank due to the conservation of angular momentum. The study demonstrated that the swirling flow in the drainage pipe can be effectively suppressed by employing the anti-vortex baffle.

Yang, H. Q.↗
DOE OSTI2016

Molecular dynamics study of mechanical properties of carbon nanotube reinforced aluminum composites

Atomistic simulations were conducted to estimate the effect of the carbon nanotube (CNT) reinforcement on the mechanical behavior of CNT-reinforced aluminum (Al) nanocomposite. The periodic system of CNT-Al nanocomposite was built and simulated using molecular dynamics (MD) software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). The mechanical properties of the nanocomposite were investigated by the application of uniaxial load on one end of the representative volume element (RVE) and fixing the other end. The interactions between the atoms of Al were modeled using embedded atom method (EAM) potentials, whereas Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential was used for the interactions among carbon atoms and these pair potentials are coupled with the Lennard-Jones (LJ) potential. The results show that the incorporation of CNT into the Al matrix can increase the Young’s modulus of the nanocomposite substantially. In the present case, i.e. for approximately 9 with % reinforcement of CNT can increase the axial Young’s modulus of the Al matrix up to 77 % as compared to pure Al.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

A Brownian dynamics study on ferrofluid colloidal dispersions using an iterative constraint method to satisfy Maxwell’s equations

Ferrofluids are often favored for their ability to be remotely positioned via external magnetic fields. The behavior of particles in ferromagnetic clusters under uniformly applied magnetic fields has been computationally simulated using the Brownian dynamics, Stokesian dynamics, and Monte Carlo methods. However, few methods have been established that effectively handle the basic principles of magnetic materials, namely, Maxwell’s equations. An iterative constraint method was developed to satisfy Maxwell’s equations when a uniform magnetic field is imposed on ferrofluids in a heterogeneous Brownian dynamics simulation that examines the impact of ferromagnetic clusters in a mesoscale particle collection. This was accomplished by allowing a particulate system in a simple shear flow to advance by a time step under a uniformly applied magnetic field, then adjusting the ferroparticles via an iterative constraint method applied over sub-volume length scales until Maxwell’s equations were satisfied. The resultant ferrofluid model with constraints demonstrates that the magnetoviscosity contribution is not as substantial when compared to homogeneous simulations that assume the material’s magnetism is a direct response to the external magnetic field. This was detected across varying intensities of particle-particle interaction, Brownian motion, and shear flow. Ferroparticle aggregation was still extensively present but less so than typically observed.

42 ENGINEERING↗
DOE OSTI2014

Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water

The NaCl salt–solution interface often serves as an example of an uncharged surface. However, recent laser-Doppler electrophoresis has shown some evidence that the NaCl crystal is positively charged in its saturated solution. Using molecular dynamics (MD) simulations, we have investigated the NaCl salt–solution interface system, and calculated the solubility of the salt using the direct method and free energy calculations, which are kinetic and thermodynamic approaches, respectively. The direct method calculation uses a salt–solution combined system. When the system is equilibrated, the concentration in the solution area is the solubility. In the free energy calculation, we separately calculate the chemical potential of NaCl in two systems, the solid and the solution, using thermodynamic integration with MD simulations. When the chemical potential of NaCl in the solution phase is equal to the chemical potential of the solid phase, the concentration of the solution system is the solubility. The advantage of using two different methods is that the computational methods can be mutually verified. We found that a relatively good estimate of the solubility of the system can be obtained through comparison of the two methods. Furthermore, we found using microsecond time-scale MD simulations that the positively charged NaCl surface was induced by a combination of a sodium-rich surface and the orientation of the interfacial water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Water dynamics in hydrated amorphous materials: a molecular dynamics study of the effects of dehydration in amorphous calcium carbonate

Amorphous calcium carbonate (ACC) is often a critical transient phase in the formation of crystalline phases of CaCO 3 via dehydration of hydrated ACC. The behavior of the water molecules plays a pivotal role in this transformation. We report here the dynamics of water molecules in ACC at hydration levels from CaCO 3 ·1H 2 O to CaCO 3 ·0.25H 2 O using molecular dynamics (MD) simulations. Due to the presence of highly hydrophilic Ca 2+ and the strong H-bond acceptor CO 3 2- , most of the water molecules in our simulations have restricted translational and orientational dynamics. These are referred here as ‘slow water’. However, a small fraction of them show high diffusivity at all hydration states and are referred here as ‘fast water’. The computed diffusion coefficients of the slow waters, as extrapolated from simulation results, yield diffusion distances of the order of μm on the 1 hour time scale, consistent with rapid dehydration of ACC nano-particles in the laboratory. We correlate our fast waters with the water molecules in the percolating water-rich, Ca 2+ -deficient nano-pores in the structure of Goodwin et al. [Chem. Mater., 2010, 22, 3197], obtained by analysis of X-ray scattering data, and our slow waters with those in the Ca 2+ -rich volumes with less water in their model. The fast waters can be considered to be free rotors on the ns time scale and have orders of magnitude shorter rotational relaxation times than the slow waters.

Saharay, Moumita↗
DOE OSTI2021

IOTA Run 2 Beam Dynamics Studies in Nonlinear Integrable Systems

Nonlinear integrable optics is a promising design approach for suppressing fast collective instabilities. To study it experimentally, a new storage ring, the Integrable Optics Test Accelerator (IOTA), was built at Fermilab. IOTA has recently completed its second scientific run, incorporating many hardware and instrumentation improvements. This report presents the results of the two integrable optics experiments - the quasi-integrable Henon-Heiles octupole system and the fully integrable Danilov-Nagaitsev system. We demonstrate tune spread and dynamic aperture in agreement with tracking simulations, and a stable crossing of the integer resonance. Based on recovered single-particle phase space dynamics, we show improved invariant jitter consistent with intended effective Hamiltonian. We conclude by outlining future plans and efforts towards proton studies and larger designs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M 2 (dobdc) Metal–Organic Frameworks

We investigate the diffusion of methane in the metal-organic frameworks M 2 (dobdc) (M = Mg, Ni, Zn; dobdc 4- = 2,5-dioxido-1,4-benzenedicarboxylate) as a function of methane loading through a combination of nuclear magnetic resonance and molecular dynamics simulations. At low gas densities, our results suggest that favorable CH 4 -CH 4 interactions lower the free energy barrier for methane hopping between coordinatively unsaturated metal sites and thus enhance the translational motion of methane down the c -axis. At higher gas densities, CH 4 -CH 4 interactions become more significant, CH 4 -CH 4 collisions become more frequent, and the gas self-diffusion begins to decrease. Lastly, we determine that the self-diffusion coefficient of methane is inversely related to the binding energy at the coordinatively unsaturated metal sites, such that diffusion is most rapid in the Zn 2 (dobdc) framework.

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

Molecular dynamics study of the mechanical loss in amorphous pure and doped silica

Gravitational wave detectors and other precision measurement devices are limited by the thermal noise in the oxide coatings on the mirrors of such devices. We have investigated the mechanical loss in amorphous oxides by calculating the internal friction using classical, atomistic molecular dynamics simulations. We have implemented the trajectory bisection method and the non-local ridge method in the DL-POLY molecular dynamics simulation software to carry out those calculations. These methods have been used to locate the local potential energy minima that a system visits during a molecular dynamics trajectory and the transition state between any two consecutive minima. Using the numerically calculated barrier height distributions, barrier asymmetry distributions, relaxation times, and deformation potentials, we have calculated the internal friction of pure amorphous silica and silica mixed with other oxides. The results for silica compare well with experiment. Finally, we use the numerical calculations to comment on the validity of previously used theoretical assumptions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Role of point defects in stress-induced martensite transformations in NiTi shape memory alloys: A molecular dynamics study

Shape-memory properties of equiatomic NiTi rely on the thermal- or stress-induced reversible martensitic phase transformation between the $\textit{B}$2 and $\textit{B}$19' phases. Irradiation defects suppress thermal-induced transformations, but their effects on stress-induced transformations are poorly understood. In this work, we use molecular dynamics to investigate the effect of vacancies, vacancy clusters, interstitials, and antisite defects on stress-induced transformations. All defects suppress the transformation, but vacancy clusters do so to the greatest extent, while antisite defects do so to the least extent. The responsible mechanisms are grain boundary pinning and chemical disordering.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Molecular Dynamics Study of the Bulk and Interface Properties of Frother and Oil with Saltwater and Air

For water treatment purposes, the separation processes involving surfactants and crude oil at seawater-air interfaces are of importance for chemical and energy industries. Little progress has been made in understanding the nanoscale phenomena of surfactants on oily saltwater-air interfaces. This work focuses on using molecular dynamics with a united-atom force field to simulate the interface of linear alkane oil, saltwater, and air with three surfactant frothers: methyl isobutyl carbinol (MIBC), terpineol, and ethyl glycol butyl ether (EGBE). For each frother, although the calculated diffusivities and viscosities are lower than the expected experimental values, our results showed that diffusivity trends between each frother agree with experiments but was not suitable for viscosity. Binary combinations of liquid (frother or saltwater)-air and liquid-liquid interfaces are equilibrated to study the density profiles and interfacial tensions. The calculated surface tensions of the frothers-air interfaces are like that of oil-air, but lower than that of saltwater-air. Only MIBC-air and terpineol-air interfaces agreed with our experimental measurements. For frother-saltwater interfaces, the calculated results showed that terpineol has interfacial tensions higher than those of the MIBC-saltwater. Here, the simulated results indicated that the frother-oil systems underwent mixing such that the density profiles depicted large interfacial thicknesses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Liquid helium fluid dynamics studies. Final Technical Report

Future high energy physics accelerators depend on a number of advanced technologies to open the many doors of scientific discovery. Among these advanced technologies, superconducting magnets and superconducting radio frequency (SRF) cavities are the backbone of the accelerator and detector systems. But all these low temperature systems depend critically on successful and reliable operation of their supporting technologies, among which the liquid helium cooling system is of the utmost importance. To improve the quality of these systems both in terms of efficiency and reliability, a robust helium cryogenics research and development (R&D) effort is required. The proposed research to be conducted by the FSU cryogenics group aims to produce fundamental knowledge that meets this R&D need. The projects that we have completed over the past grant period at Florida State University consist of experimental research on liquid helium fluid dynamics and heat transfer problems relevant to the development of future superconducting particle physics accelerators. Liquid helium is the coolant used in all such facilities and in many of these facilities He II (the low temperature phase of liquid helium also known as superfluid helium) is preferred due to its outstanding heat transfer characteristics. The work consists of two main experimental studies that probe both fundamental as well as practical aspects of liquid helium cooling. The first is a broad and fundamental study of the heat and mass transfer processes that can occur during a sudden catastrophic loss of vacuum (SCLV) incident in a superconducting accelerator. SCLV refers to the remote but extremely critical accident scenario where atmospheric pressure air is allowed to flood into the insulating vacuum system and impinge on the liquid helium cooled surfaces in the accelerator. Safe performance and recovery from such accidents is essential to the reliable operation of superconducting accelerators. The dynamics of this process is quite complex and so our approach is to conduct a series of well-orchestrated experiments that probe the various physical phenomena that can occur during an SCLV event. The experiments are coupled with analytic and numerical analysis in an effort to develop a general understanding of the process and to assist with future accelerator design and development. The second activity is directed toward fundamental understanding of heat and mass transfer in He II, which is essential to the design of superconducting magnets and radio frequency cavities in accelerators. The work consists of flow visualization of the dynamics of He II using laser assisted techniques. Two complementary techniques are used to study the fundamentals of the turbulent state. The first technique uses neutrally buoyant solid hydrogen particles to probe the flow fields of the superfluid and normal fluid components. The other technique uses laser excited He2* molecules as tracers of the normal fluid motion within the He II. The activities also included an effort to use visualization techniques to locate transient hot spots in radio frequency superconducting cavities. Such work provides valuable information about the heat transfer process in He II and its impact on the performance of superconducting devices. The research effort at Florida State University is not directly in support of a specific high energy physics experiment or facility. Rather, the work is general and coordinated with HEP accelerator laboratories to provide valuable insight that can assist with future accelerator development.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl–Au(111) → HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs

The reaction between an impinging H atom and a Cl atom adsorbed on Au(111), which is a prototype for the Eley-Rideal mechanism, is investigated using ab initio molecular dynamics at different incidence angles. The reaction yielding gaseous HCl with large internal excitation proceeds via both direct and hot-atom mechanisms. Significant energy exchange with both surface phonons and electron-hole pairs has been observed. Furthermore, their impact on the reactivity and final state distributions was found to be limited, thanks to the large exothermicity and small barrier of the reaction.

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

Resting myocardial blood flow quantification using contrast-enhanced magnetic resonance imaging in the presence of stenosis: A computational fluid dynamics study

Purpose: The extent to which atherosclerotic plaques affect contrast agent (CA) transport in the coronary arteries and, hence, quantification of myocardial blood flow (MBF) using magnetic resonance imaging (MRI) is unclear. The purpose of this work was to evaluate the influence of plaque induced stenosis both on CA transport and on the accuracy of MBF quantification. Methods: Computational fluid dynamics simulations in a high-detailed realistic vascular model were employed to investigate CA bolus transport in the coronary arteries. The impact of atherosclerosis was analyzed by inserting various medium- to high-grade stenoses in the vascular model. The influence of stenosis morphology was examined by varying the stenosis shapes but keeping the area reduction constant. Errors due to CA bolus transport were analyzed using the tracer-kinetic model MMID4. Results: Dispersion of the CA bolus was found in all models and for all outlets, but with a varying magnitude. The impact of stenosis was complex: while high-grade stenoses amplified dispersion, mild stenoses reduced the effect. Morphology was found to have a marked influence on dispersion for a small number of outlets in the post-stenotic region. Despite this marked influence on the concentration–time curves, MBF errors were less affected by stenosis. In total, MBF was underestimated by −7.9% to −44.9%. Conclusions: The presented results reveal that local hemodynamics in the coronary vasculature appears to have a direct impact on CA bolus dispersion. Inclusion of atherosclerotic plaques resulted in a complex alteration of this effect, with both degree of area reduction and stenosis morphology affecting the amount of dispersion. This strong influence of vascular transport effects impairs the accuracy of MRI-based MBF quantification techniques and, potentially, other bolus-based perfusion measurement techniques like computed tomography perfusion imaging.

60 APPLIED LIFE SCIENCES↗