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Results for “interaction potential”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Collisional excitation of interstellar PN by H 2 : New interaction potential and scattering calculations

Here, rotational excitation of interstellar PN molecules induced by collisions with H 2 is investigated. We present the first ab initio four-dimensional potential energy surface (PES) for the PN–H 2 van der Waals system. The PES was obtained using an explicitly correlated coupled cluster approach with single, double, and perturbative triple excitations [CCSD(T)-F12b]. The method of interpolating moving least squares was used to construct an analytical PES from these data. The equilibrium structure of the complex was found to be linear, with H 2 aligned at the N end of the PN molecule, at an intermolecular separation of 4.2 Å. The corresponding well-depth is 224.3 cm -1 . The dissociation energies were found to be 40.19 cm -1 and 75.05 cm -1 for complexes of PN with ortho-H 2 and para-H 2 , respectively. Integral cross sections for rotational excitation in PN–H 2 collisions were calculated using the new PES and were found to be strongly dependent on the rotational level of the H 2 molecule. These new collisional data will be crucial to improve the estimation of PN abundance in the interstellar medium from observational spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Comment on determination of the interaction potential between Ar and HCl

To test the accuracy of the Gordon-Kim theory of intermolecular forces, predicted and experimental values are compared for Ar-HCl. The method appears to accurately predict the short-range repulsive forces and also the position (but possibly not the depth) of the potential well.

Green, S.↗
NASA NTRS1978

Line shapes /absorption coefficients/ for satellites and inversion of the data to obtain interaction potentials

Line shapes for cesium broadened by xenon and neopentane have been measured in an absorption cell. The growth of the red satellites, both primary and secondary, were studied on the first five principal series doublets and on the first S-D forbidden doublet. An inversion scheme based on a nearest-neighbor density was employed to invert the measured line shapes and obtain difference potential estimates. It is apparent from the inversion scheme that minor inflections in the difference potential map into strong features in the frequency plane and that contrary to popular assumption, absolute extrema may not be necessary for satellite interpretation. Strength effects observed on the forbidden satellites also demonstrate that the radial dependence of the dipole moment must be accounted for in certain cases.

Exton, R. J.↗
NASA NTRS1980

On the use of pressure broadening data to assess the accuracy of CO-He interaction potentials

The results of SCF-CI calculations of the intermolecular potential surface for CO and He are compared with pressure broadening data. Coupled states calculations were performed for both the electron gas and the more accurate SCF-CI potentials at collision energies from 15 to 1200/cm, and Boltzmann averages over collision energy were taken to compare with experimental results at liquid nitrogen (77 K), dry ice (195 K) and room (295 K) temperatures. The cross sections from the SCF-CI potential are shown to be in slightly better agreement with experiment than those from the electron gas potential, although both are consistent with the data to within experimental uncertainties. Closer examination of the experimental results reveals that this essential equivalence is due not to any inherent insensitivity of the pressure broadening technique, but to the uncertainties in the experimental values. It is thus concluded that more accurate experimental values are required to place meaningful constraints on the intermolecular potential.

Green, S.↗
NASA NTRS1983

Potential interactions of collision avoidance advisories and cockpit displays of traffic information

Future aircraft cockpits may be equipped with both collision avoidance systems and cockpit traffic situation displays. This paper summarizes a series of experiments investigating a pilot's ability to make a variety of traffic related decisions with a traffic display. Some of the key findings were: Pilots were not able to accurately judge the future position of an aircraft unless the display contained predictor symbols. Pilots' subjective judgements of threat were inversely proportional to time to closest approach but generally were not sensitive to small changes of other parameters of the encounter. When pilots were asked to make avoidance maneuvers based solely on the traffic display, they began their maneuvers well before a CAS advisory would have been triggered. Provided sufficient time was available, pilots preferred horizontal avoidance maneuvers.

Palmer, E.↗
NASA NTRS1991

Lunar dust transport and potential interactions with power system components

The lunar surface is covered by a thick blanket of fine dust. This dust may be readily suspended from the surface and transported by a variety of mechanisms. As a consequence, lunar dust can accumulate on sensitive power components, such as photovoltaic arrays and radiator surfaces, reducing their performance. In addition to natural mechanisms, human activities on the Moon will disturb significant amounts of lunar dust. Of all the mechanisms identified, the most serious is rocket launch and landing. The return of components from the Surveyor 3 provided a rare opportunity to observe the effects of the nearby landing of the Apollo 12 Lunar Module. The evidence proved that significant dust accumulation occurred on the Surveyor at a distance of 155 m. From available information on particle suspension and transport mechanisms, a series of models was developed to predict dust accumulation as a function of distance from the lunar module. The accumulation distribution was extrapolated to a future Lunar Lander scenario. These models indicate that accumulation is expected to be substantial even as far as 2 km from the landing site. Estimates of the performance penalties associated with lunar dust coverage and photovoltaic arrays are presented. Because of the lunar dust adhesive and cohesive properties, the most practical dust defensive strategy appears to be the protection of sensitive components from the arrival of lunar dust by location, orientation, or barriers.

Katzan, Cynthia M.↗
NASA NTRS1999

ARG1 (altered response to gravity) encodes a DnaJ-like protein that potentially interacts with the cytoskeleton

Gravitropism allows plant organs to direct their growth at a specific angle from the gravity vector, promoting upward growth for shoots and downward growth for roots. Little is known about the mechanisms underlying gravitropic signal transduction. We found that mutations in the ARG1 locus of Arabidopsis thaliana alter root and hypocotyl gravitropism without affecting phototropism, root growth responses to phytohormones or inhibitors of auxin transport, or starch accumulation. The positional cloning of ARG1 revealed a DnaJ-like protein containing a coiled-coil region homologous to coiled coils found in cytoskeleton-interacting proteins. These data suggest that ARG1 participates in a gravity-signaling process involving the cytoskeleton. A combination of Northern blot studies and analysis of ARG1-GUS fusion-reporter expression in transgenic plants demonstrated that ARG1 is expressed in all organs. Ubiquitous ARG1 expression in Arabidopsis and the identification of an ortholog in Caenorhabditis elegans suggest that ARG1 is involved in other essential processes.

Non-NASA Center↗
NASA NTRS2017

Gradient Compression Garments as a Countermeasure to Post-Space Flight Orthostatic Intolerance: Potential Interactions with the Maximum Absorbency Garment

Astronauts and cosmonauts may experience symptoms of orthostatic intolerance during re-entry, landing, and for several days post-landing following short- and long-duration spaceflight. Presyncopal symptoms have been documented in approximately 20% of short-duration and greater than 60% of long-duration flyers on landing day specifically during 5-10 min of controlled (no countermeasures employed at the time of testing) stand tests or 80 deg head-up tilt tests. Current operational countermeasures to orthostatic intolerance include fluid loading prior to and whole body cooling during re-entry as well as compression garments that are worn during and for up to several days after landing. While both NASA and the Russian space program have utilized compression garments to protect astronauts and cosmonauts traveling on their respective vehicles, a "next-generation" gradient compression garment (GCG) has been developed and tested in collaboration with a commercial partner to support future space flight missions. Unlike previous compression garments used operationally by NASA that provide a single level of compression across only the calves, thighs, and lower abdomen, the GCG provides continuous coverage from the feet to below the pectoral muscles in a gradient fashion (from approximately 55 mm Hg at the feet to approximately 16 mmHg across the abdomen). The efficacy of the GCG has been demonstrated previously after a 14-d bed rest study without other countermeasures and after short-duration Space Shuttle missions. Currently the GCG is being tested during a stand test following long-duration missions (~6 months) to the International Space Station. While results to date have been promising, interactions of the GCG with other space suit components have not been examined. Specifically, it is unknown whether wearing the GCG over NASA's Maximum Absorbency Garment (MAG; absorbent briefs worn for the collection of urine and feces while suited during re-entry and landing) will interfere with the effectiveness of the GCG or conversely whether the GCG will reduce the fluid absorption capabilities of the MAG. Methods: This operational, directed study, will (1) determine whether the effectiveness of the GCG is affected by the MAG with regard to cardiovascular responses to head-up tilt, the standard orthostatic intolerance test employed for astronauts and bed rest subjects; (2) determine whether the effectiveness of the MAG is compromised by the GCG tested by injecting a standard fluid volume (950 ml in 3 separate simulated "urine voids") at a standardized rate (30 ml/sec); and (3) determine whether comfort is affected by wearing the MAG under the GCG using a standardized questionnaire. Results from this study will guide future development and operational use of the GCG and MAG to maximize crew health, safety, and comfort.

Lee, S. M. C.↗
DOE OSTI2023

Spliced soft-core interaction potential for filling small-scale enclosures

A molecular dynamics system employing a spliced soft-core potential (the “MD/SSCP”) facilitates studying the arrangement of particles in an enclosure and/or near an interface. In some embodiments, the MD/SSCP initializes a three-dimensional representation containing the enclosure and the particles in a first arrangement. The MD/SSCP conducts a first simulation to transition the representation to a second arrangement, during which the particles are allowed to move through a wall of the enclosure while the SSCP is unengaged. The MD/SSCP conducts a second simulation to transition the representation to a third arrangement, during which it becomes more difficult for the particles to move through the wall of the enclosure while the SSCP is gradually engaged. The MD/SSCP conducts a third simulation to transition the representation to a fourth arrangement of the particles, during which it becomes almost impossible for the particles to move through the wall of the enclosure.

Meshot, Eric↗
DOE OSTI2026

Primary biomolecular adsorption energetics of core–shell nanocomplexes: Implications for biological interactions

Molecular organization at the nano-bio interface governing the colloidal stability, reactivity, immune recognition, and drug delivery performance of nanoparticles remains difficult to predict. Quantifying the primary hydration energetics of biomolecule-coated nanomaterials can determine those interactions and provide a basis for engineered nanocarriers with tailored behavior in biological systems. Here, we measured the thermodynamics of water adsorption on patchy dry magnetite (Fe 3 O 4 ) nanoparticles coated with three model biomolecules, bovine serum albumin, potato starch, and lauric acid and compared these properties to the hydration energetics of the corresponding free dry biomolecules. The results demonstrate how the surface functionalization alters the hydrophilicity, the accessible hydrophilic surface, and the interaction potential of the nanocomplex surface with biological media. The protein coating increases the interaction potential of the surface of the nanocomplex. The weaker interaction potential of the polysaccharide coating and the relatively large hydrophilic surface area allow dynamic and reversible binding, while the fatty acid rearranges into a partial bilayer with very strong hydrophilicity. The findings establish the hydration enthalpy as a quantitative basis to determine and interpret nanoparticle interactions with proteins, membranes, and biological fluids, and provide a thermodynamic foundation for designing nanocarriers with predictable biological reactivity.

59 BASIC BIOLOGICAL SCIENCES↗