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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

28. Dynamics of Molecular Collisions Conference

The DMC meeting, since 1965, has a great history of providing a unique platform and focal point for the gathering of experimentalists and theoreticians in the field of chemical dynamics. At this biannual conference which spans five days, the latest developments in bimolecular reactions, unimolecular reactions, reactions in clusters and solutions, reactions at interfaces, reactions in combustion, atmospheres, and interstellar media, as well as cold chemistry, new spectroscopic techniques and non-adiabatic reactions will be discussed by experts in these fields. The 2021 meeting was postponed due to Covid but is back in 2023 including the traditional awarding of two Herschbach Medals, honoring important contributions to the fields of theoretical and experimental dynamics respectively. The 2023 meeting will be organized by Richard Dawes (Chair) and Amy Mullin (Vice Chair). The DMC format encourages participation of young scientists through invited and contributed talks as well as posters. This proposal seeks support for students, post-docs and invited scientists to attend the meeting.

2021 conference↗
NASA NTRS2021

Sputtering of Surfaces by Ion Irradiation: A Comparison of Molecular Dynamics and Binary Collision Approximation Models to Laboratory Measurements

We compare various sputtering simulation methods to experimental results in both the low energy (<1 keV) and high energy (≥1 keV) impact regimes for argon ions impacting a pure copper substrate at normal incidence. Our results indicate that for high energy impacts, both binary collision approximation (BCA) and molecular dynamics methods can be used to generate reasonable predictions for the yield and energy distribution of the sputtered atoms. We also find reasonable agreement between the theoretical and experimental results down to impact energies of 600 eV. However, at 200 eV impact energies, significant discrepancies appear between the experimental and theoretical ejecta energy distributions in the peak position, the width of the energy distribution, and the magnitude of the high energy tail. These discrepancies appear to arise from the experimental results being only for atoms sputtered normal to the substrate surface, whereas the theoretical results are integrated over all 2π solid angles above the surface. Using the BCA code SDTrimSP and limiting the results to only atoms emitted within ±15° of the surface normal brings theory and experiment into reasonable agreement. These results suggest that for low energy impacts, the energy distribution of sputtered atoms is highly dependent on the emission angle of the ejecta.

Solar wind↗
NASA NTRS1989

Pressure broadening and line coupling in bending bands of CO2

The pressure broadening and line coupling cross sections in the Fano-Ben Reuven theory of line shapes are calculated for bending bands of CO2 in a bath of He atoms. Molecular collision dynamics are simplified by invoking the infinite order sudden (IOS) approximation for molecular rotational and vibrational angular momentum in a manner similar to but not identical with the method developed by Clary and shown to be accurate for CO2-He. Numerical values are obtained using a pairwise additive interaction potential developed by Clary. Predictions are in good accord with data for various infrared bands and pure rotational Raman spectra. It is found that all pressure broadening and state-to-state cross sections depend on only a few dynamical factors (generalized IOS cross sections) and are therefore closely interrelated. Results are used to assess models developed previously to analyze line shapes in this and similar systems.

Green, Sheldon↗
DOE OSTI2020

Universal crossed beam imaging studies of polyatomic reaction dynamics

The marriage between high level quantum calculations and experimental advances in laser technology, quantum state control, and detection techniques have opened the door to the study of molecular collision dynamics at a new level of detail. However, one current challenge lies in adapting these powerful strategies to address questions beyond the scope of the small ground state systems that have largely been the focus of reaction dynamics investigations to-date. For molecules with intermediate or large size (more than 6 atoms), lack of spectroscopic information and spectral congestion limit quantum state preparation, control and detection for experiment, and the large number of degrees of freedom of the system makes accurate quantum dynamics calculations prohibitively expensive. Nevertheless, studies of the chemical dynamics of such systems can reveal novel aspects of reactivity not anticipated based upon the behavior of smaller model systems. This Perspective will highlight applications of soft vacuum ultraviolet photoionization at 157 nm as a universal probe in combination with crossed beams and DC slice velocity map ion imaging to study bimolecular reaction dynamics of molecules of intermediate or large size, illuminated with support of high-level ab initio calculations. In this work, we report on the chemical dynamics of atomic oxygen or chlorine reactions with organic compounds: propanol isomers, alkylamines (N(CH 3 ) 3 and NH(CH 3 ) 2 ), and isobutene ((CH 3 ) 2 CCH 2 ) studied using this approach. The polyatomic radical products from the hydrogen abstraction process have been detected by 157 nm photoionization and their slice ion images embody translational energy and angular information that directly reflect the underlying collision dynamics. Various reaction mechanisms (such as direct abstraction and addition–elimination) along with the involvement of roaming dynamics and novel intersystem crossing pathways are presented. These demonstrate the power of this technique to reveal fundamentally new aspects of reaction dynamics that arise in larger reaction systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Calculation of pressure broadening parameters for the CO-He system at low temperatures

Theoretical pressure broadening parameters were computed for the 0-1 and 1-2 rotational transitions of CO in He at very low temperatures and compared with the recent experimental measurements at 4.2 K. The interaction potential was taken from extensive SCF-CI calculations, molecular collision dynamics were described by essentially exact converged close coupling calculations, and pressure broadening cross sections were obtained from the collisional S matrices within the accurate Fano-Ben Reuven framework. Resonances at low collision energies give rise to an increase in the thermally averaged cross sections at low temperatures. Although previous calculations for this system at higher temperatures (77-300 K) were in good accord with experiment, at 4.2 K predicted values are about two times larger than experiment; possible sources of this discrepancy are discussed.

Green, S.↗
DOE OSTI2020

Correlation between time and angular alignment in molecular dynamics simulations of heavy ion collisions

Neutron-proton equilibration is a process which has been used to study the density dependence of the symmetry energy term in the nuclear equation-of-state. Here, this study utilizes constrained molecular dynamics (CoMD) simulations of 70 Zn + 70 Zn with collision energies of 35 and 45 MeV/nucleon. An algorithm is used which searches through CoMD events and identifies the PLF* after it separates from the target and determines its lifetime, Δt. It also determines the fragments that the PLF* breaks apart into and determines their angular alignment. This technique gives an opportunity to explore how the average alignment of dynamically produced fragments, $\langle$α $\rangle$ dyn , evolves with PLF* lifetime. An approximately linear relationship was determined with d$\langle$α $\rangle$ dyn /dΔt = 0.98 ± 0.08 rad / zs and 1.06 ± 0.09 rad / zs for the 35 and 45 MeV / nucleon, respectively, indicating a correlation with magnitude consistent with classically determined values which were used for prior experimental studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Healing of nanocracks by collision cascades in nickel

We use molecular dynamics simulations to investigate the interaction between collision cascades and pre-existing nano-cracks in nickel (Ni). We find that collision cascades cause the cracks to heal whenever a cascade initiates a thermal spike whose core overlaps with the crack. Moreover, crack healing affects the distribution of radiation-induced defects generated during a collision cascade: defect clusters, such as dislocations and stacking fault tetrahedra, dominate in the presence of crack healing, while isolated point defects dominate in its absence. Furthermore, this work indicates that irradiation may reduce the number of pre-existing crack-like flaws in metallic components, potentially improving their mechanical resilience.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Formation of giant molecular clouds in global spiral structures: The role of orbital dynamics and cloud-cloud collisions

The different roles played by orbital dynamics and dissipative cloud-cloud collisions in the formation of giant molecular clouds (GMCs) in a global spiral structure are investigated. The interstellar medium (ISM) is simulated by a system of particles, representing clouds, which orbit in a spiral-perturbed, galactic gravitational field. The overall magnitude and width of the global cloud density distribution in spiral arms is very similar in the collisional and collisionless simulations. The results suggest that the assumed number density and size distribution of clouds and the details of individual cloud-cloud collisions have relatively little effect on these features. Dissipative cloud-cloud collisions play an important steadying role for the cloud system's global spiral structure. Dissipative cloud-cloud collisions also damp the relative velocity dispersion of clouds in massive associations and thereby aid in the effective assembling of GMC-like complexes.

Roberts, W. W., Jr.↗
DOE OSTI2022

Effect of interfacial vibrational coupling on surface wettability and water transport

Here, we report that the atomic-scale vibrational coupling at the solid-fluid interface can substantially alter the interfacial properties such as wettability and fluid slip. The wettability of water droplets on substrates subjected to various vibrational frequencies is studied using molecular dynamics simulation. The contact angle increases (i.e., becomes more hydrophobic) when the oscillation frequency of the substrate matches the intermolecular bending frequency of liquid water. We investigate the underlying mechanism by examining the dynamics of water molecules at the interface and find that the temporal contact between the solid and fluid is shorter when the frequencies match, resulting in weak solid-fluid adsorption. We further report that the vibrational match at the interface reduces wall-fluid friction and enhances water transport through the nanopore. Our findings demonstrate the importance of the atomic-scale vibrational coupling at the solid-fluid interface on the physicochemical behavior of nanodevices and biological nanochannels.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Barkas effect in strongly magnetized plasmas

Strongly magnetized plasmas, which are characterized by the particle gyrofrequency exceeding the plasma frequency, exhibit novel transport properties. For example, recent work showed that the friction force on a test charge moving through a strongly magnetized plasma not only consists of the typical stopping power component but also includes components perpendicular to the test charge's velocity. However, these studies only considered test charges that have the same sign as the charge of the plasma particles. Here, we extend these calculations to the case of charges with opposite signs (such as an ion interacting with strongly magnetized electrons). This is done with both a novel generalized Boltzmann kinetic theory and molecular dynamics simulations. It is found that the friction force changes dramatically depending on the sign of the interacting charges. Likewise, the stopping power component for oppositely charged particles decreases in magnitude compared with like-charged particles, and the perpendicular components increase in magnitude. Moreover, the difference between the two cases increases as the gyrofrequency becomes larger compared with the plasma frequency. Finally, the electrical resistivity is calculated from the friction force, where it is found that strong magnetization in conjunction with oppositely charged interactions significantly decreases the parallel resistivity and increases the perpendicular resistivity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1969

Inelastic molecular collisions

Collision cross sections direct measurement for determining macroscopic reaction rates in inelastic molecular collision processes in gas dynamics

Utterback, N. G.↗
NASA NTRS1987

The role of orbital dynamics and cloud-cloud collisions in the formation of giant molecular clouds in global spiral structures

The role of orbit crowding and cloud-cloud collisions in the formation of GMCs and their organization in global spiral structure is investigated. Both N-body simulations of the cloud system and a detailed analysis of individual particle orbits are used to develop a conceptual understanding of how individual clouds participate in the collective density response. Detailed comparisons are made between a representative cloud-particle simulation in which the cloud particles collide inelastically with one another and give birth to and subsequently interact with young star associations and stripped down simulations in which the cloud particles are allowed to follow ballistic orbits in the absence of cloud-cloud collisions or any star formation processes. Orbit crowding is then related to the behavior of individual particle trajectories in the galactic potential field. The conceptual picture of how GMCs are formed in the clumpy ISMs of spiral galaxies is formulated, and the results are compared in detail with those published by other authors.

Roberts, William W., Jr.↗
DOE OSTI2021

Coulomb field correction due to virtual $e$ + $e$ - production in heavy ion collisions

The correction to the Coulomb energy due to virtual production of $e$ + $e$ - pairs, which is on the order of one percent of the Coulomb energy at nuclear scales is discussed. The effects of including a pair-production term in the semi-empirical mass formula and the correction to the Coulomb barrier for a handful of nuclear collisions using the Bass and Coulomb potentials are studied. Furthermore, with an eye toward future work using Constrained Molecular Dynamics (CoMD) model, we also calculate the correction to the Coulomb energy and force between protons after folding with a Gaussian spatial distribution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗