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Morse potential function determined from viscosity and second virial coefficient, used to approximate pair interaction potential for hydrocarbons
State-to-state collisional excitation rates for interstellar molecules observed by radio astronomers continue to be required to interpret observed line intensities in terms of local temperatures and densities. A problem of particular interest is collisional excitation of water which is important for modeling the observed interstellar masers. In earlier work supported by a different NASA Grant, excitation of water in collisions with He atoms was studied; after many years of successively more refined calculations that problem now seems to be well understood, and discrepancies with earlier experimental data for related (pressure broadening) phenomena are believed to reflect experimental errors. Because of interstellar abundances, excitation by H2, the dominant interstellar species, is much more important than excitation by He, although it has been argued that rates for excitation by these are similar. Under the current grant theoretical study of this problem has begun which is greatly complicated by the additional degrees of freedom which must be included both in determining the interaction potential and also in the molecular scattering calculation. We have now computed the interaction forces for nearly a thousand molecular geometries and are close to having an acceptable global fit to these points which is necessary for the molecular dynamics calculations. Also, extensive modifications have been made to the molecular scattering code, MOLSCAT. These included coding the rotational basis sets and coupling matrix elements required for collisions of an asymmetric top with a linear rotor. A new method for numerical solution of the coupled equations has been incorporated. Because of the long-ranged nature of the water-hydrogen interaction it is necessary to integrate the equations to rather large intermolecular separations, and the integration methods previously available in MOLSCAT are not ideal for such cases. However, the method used by Alexander in his HIBRIDON code is particularly suited for such cases. We have obtained this code and incorporated that part which solves the coupled differential equations as an option in the MOLSCAT program.
In view of the dependence of the transport properties of dilute monatomic gases on the two-body, atom-atom interaction potential, any one of four potential energy curves corresponding to the N2 molecule can be followed when two ground state N atoms interact. Transport collision integrals for the 1Sigma(+)g and 3Sigma(+)u states have been calculated by representing their potentials with the Hulburt-Hirschfelder (1941, 1961) potential. The 5Sigma(+)g state has a large local maximum requiring changes in a previously used computational procedure, and its potential has also been represented by a Hulburt-Hirschfelder potential. Collision integrals for the 7Sigma(+)u state have been obtained through the direct use of a recently proposed theoretical potential for this state. The collision integrals are compared with results gathered from previous studies.
Harnessing the potential wide-ranging quantum science applications of molecules will require control of their interactions. Here, we used microwave radiation to directly engineer and tune the interaction potentials between ultracold calcium monofluoride (CaF) molecules. By merging two optical tweezers, each containing a single molecule, we probed collisions in three dimensions. The correct combination of microwave frequency and power created an effective repulsive shield, which suppressed the inelastic loss rate by a factor of six, in agreement with theoretical calculations. The demonstrated microwave shielding shows a general route to the creation of long-lived, dense samples of ultracold polar molecules and evaporative cooling.
The structure of the outskirts of galaxies provides valuable information about their past and evolution. Due to their projected orientation, edge-on isolated galaxies effectively serve as test labs in which to study the three-dimensional structures of galaxies, including warps and flares, and to explore the possible sources of such distortions. We analyzed the structure of the apparently isolated edge-on ultra-thin galaxy UGC 11859 to look for the presence of distortions. The deep optical imaging observations (${\mu }_{\mathrm{lim}}=30.6$ and 30.0 $\mathrm{mag}\ {\mathrm{arcsec}}^{-2}$ in the g- and r-bands, respectively) we acquired with the 10.4 m Gran Telescopio Canarias are used to derive the radial and vertical surface brightness profiles and g - r color radial profile. We find that UGC 11859's disk displays a significant gravitational distortion. A warp is clearly detected on one side of the disk, and the galactic plane on both sides of the center shows increasing scale height with an increasing galactocentric radius, indicating the presence of a flare in the stellar distribution. The surface brightness profile of the disk shows a sharp break at 24 kpc galactocentric radius, and a steep decline to larger radii, an "edge-on truncation," which we associate with the presence of the flare. The present study is the first observational support for a connection between truncations and flares. Just beyond the warped side of the disk, a faint galaxy is observed within a small angular distance, identified as a potential interacting companion. Based on ultradeep g and r photometry we estimate that if the potential companion is at the same distance as UGC 11859, the stellar mass of the satellite galaxy is log 10 (M ⊙ ) = ${6.33}_{-0.02}^{+0.02}$ .
Shape resonances in cold collisions are often strongly affected by stereodynamics. These resonances can sometimes be assigned by single-channel quantization along the scattering coordinate. However, sensitive steric control of collision implies strong anisotropy of the interaction potential energy surface, which usually leads to coupling among multiple scattering channels in the strongly interacting region. Hence, the resonances might be the result of quantization in a multidimensional space. Using the cold rotationally inelastic collision between para-H 2 (v 1 = 1, j 1 = 2) and HF (v 2 = 0, j 2 = 0) as an example, we analyze four low-lying shape resonances via diagonalization of the full-dimensional Hamiltonian with a stabilization method. While some resonances can indeed be assigned with a single partial wave, others apparently involve more than one scattering channel. Furthermore, a new model based on these resonance wavefunctions is developed to better understand the stereodynamics through shape resonances in cold collisions.
Results of the 14th quarterly report are presented for a program designed to assess the effects of impurities, thermochemical processes and any impurity process interactions on the performance of terrestrial silicon solar cells. The Phase 3 effort encompasses: (1) potential interactions between impurities and thermochemical processing of silicon; (2) impurity-cell performance relationships in n-base silicon; (3) effect of contaminants introduced during silicon production, refining or crystal growth on cell performance; (4) effects of nonuniform impurity distributions in large area silicon wafers; and (5) a preliminary study of the permanence of impurity effects in silicon solar cells.
The transport properties of the 'nitrogen system' (N2, N, N(+), and e) are important in a variety of applications, including atmospheric entry of the Shuttle and other re-entry vehicles. The kinetic theory of gases has been used to calculate the conductive transport properties for this system. The best available two-body interaction potentials have been used to calculate the transport collision integrals for each of the ten interactions which can occur in this system. Results are presented for the pure species and for the gas mixture from 600K-14000K.
The primary objectives were to examine the site-specific physical, chemical, and biological factors that impact construction, durability and performance of the proposed 5-MW (sub e) solar pond system at the Salton Sea. The interactions of the water, salt, and soil of the site and on material compatibility were examined. Potential interactions of the water/brine and soil are particularly important because the pond will utilize the naturally occurring clays as a bottom seal. Although there is a considerable and growing solar pond literature, little written information deals with the important site-specific investigations of water, salt, and soil. Therefore, technical effort was directed toward identifying the factors that should be investigated and determining methods of investigation. As a result, a by-product was the development of an approach for site-specific investigations and some specific methodologies. This development should continue in order to establish a generic approach for evaluating the suitability of any site for the construction of large-scale solar ponds.
Collision integrals are fundamental quantities required to determine the transport properties of the environment surrounding aerospace vehicles in the upper atmosphere. These collision integrals can be determined as a function of temperature from the potential energy curves describing the atomic and molecular collisions. Ab initio calculations provide a practical method of computing the required interaction potentials. In this work we will discuss recent advances with an emphasis on the accuracy that is obtainable. Results for interactions, e.g. N+N, N+O, O+O, and H+N2 will be reviewed and their application to the determination of transport properties, such as diffusion and viscosity coefficients, will be examined.
When work under this grant began in 1974 there was a great need for state-to-state collisional excitation rates for interstellar molecules observed by radio astronomers. These were required to interpret observed line intensities in terms of local temperatures and densities, but, owing to lack of experimental or theoretical values, estimates then being used for this purpose ranged over several orders of magnitude. A problem of particular interest was collisional excitation of formaldehyde; Townes and Cheung had suggested that the relative size of different state-to-state rates (propensity rules) was responsible for the anomalous absorption observed for this species. We believed that numerical molecular scattering techniques (in particular the close coupling or coupled channel method) could be used to obtain accurate results, and that these would be computationally feasible since only a few molecular rotational levels are populated at the low temperatures thought to prevail in the observed regions. Such calculations also require detailed knowledge of the intermolecular forces, but we thought that those could also be obtained with sufficient accuracy by theoretical (quantum chemical) techniques. Others, notably Roy Gordon at Harvard, had made progress in solving the molecular scattering equations, generally using semi-empirical intermolecular potentials. Work done under this grant generalized Gordon's scattering code, and introduced the use of theoretical interaction potentials obtained by solving the molecular Schroedinger equation. Earlier work had considered only the excitation of a diatomic molecule by collisions with an atom, and we extended the formalism to include excitation of more general molecular rotors (e.g., H2CO, NH2, and H2O) and also collisions of two rotors (e.g., H2-H2).
Recent calculations of the ground state energy of a system of four hydrogen atoms are reviewed with the aim of discerning the short-range repulsive part of the interaction potential between two hydrogen molecules. Extended-basis CI calculations which include a diffuse 2p orbital appear to be capable of determining the total interaction energy between to hydrogen molecules for any separation. Consistent results of such calculations suggest that the potential for intermolecular separations in the region from 1 to 2.5 A can now be specified to better than 10% with considerable confidence. Analytic fits to spherical averages of these results are presented.
Cost declines and growing deployment of photovoltaic (PV), wind, and storage have led to increasing interest in the potential interactions of these three technologies as their role in the power system grows. In this work we enhance a national-scale capacity expansion model to evaluate how PV, wind, and storage interact in the evolution of the power system. Importantly, the modeling framework captures interactions in both investments and operations. Through this work we identify significant synergies between PV and storage. Scenarios with more PV always have more storage, and scenarios with more storage always have more PV. This synergy is due to the diurnal alignment of PV generation with 4-8 hour storage, and to the ability of PV to narrow system peaks to allow shorter-duration storage to serve as a peaking resource. Interactions between wind and storage are less pronounced, though we do observe that longer-duration storage resources appear to provide greater value for wind.
Marine aerosol plays a vital role in cloud-aerosol interactions during summer in the Arctic. The recent rise in temperature and decrease in sea ice extent have the potential to impact marine biogenic sources. Compounds like methanesulfonic acid (MSA) and non-sea-salt sulfate (nss-SO 4 2- ), oxidation products of dimethyl sulfide (DMS) emitted by marine primary producers, are likely to increase in concentration. Long-term studies are vital to understand these changes in marine sulfur aerosol and potential interactions with Arctic climate. Samples were collected over three summers at two coastal sites on the North Slope of Alaska (Utqiagvik and Oliktok Point). MSA concentrations followed previously reported seasonal trends, with evidence of high marine primary productivity influencing both sites. When added to an additional data set collected at Utqiagvik, an increase in MSA concentration of + 2.5% per year and an increase in nss-SO 4 2- of + 2.1% per year are observed for the summer season over the 20-year record (1998–2017). This study identifies ambient air temperature as a strong factor for MSA, likely related to a combination of interrelated factors including warmer sea surface temperature, reduced sea ice, and temperature-dependent chemical reactions. Analysis of individual particles at Oliktok Point, within the North Slope of Alaska oil fields, showed evidence of condensation of MSA onto anthropogenic particles, highlighting the connection between marine and oil field emissions and secondary organic aerosol. Finally, this study shows the continued importance of understanding MSA in the Arctic while highlighting the need for further research into its seasonal relationship with organic carbon.
Intra-molecular interactions or chemical bonds represent one of the main distinguishing characteristic of molecular fluids. Development of accurate and practical methods to treat these effects is one of the long standing problems in classical site density functional theory (SDFT). One particular instance when these issues become particularly severe is the case of classical interactions potentials with auxiliary sites or dummy atoms. In this situation current SDFT implementations, such as three-dimensional reference interaction site model (3D-RISM), lead to nonphysical results. We re-examine this issue in this work using our recent reformulation of SDFT. We put forward a simple practical solution to this problem, and illustrate its utility for the case of spherical solutes in diatomic liquids.
Transport properties in a Jupiter-like atmosphere (89 mol % hydrogen and 11 mol % helium) are obtained by using the method of the kinetic theory of gases. The transport collision integrals are calculated by fitting various two-body semiempirical interaction potentials for which the collision integrals are tabulated to ab initio quantum mechanical calculations of the two-body interactions. The collision integrals are used to calculate the binary diffusion coefficients, viscosity, and 'total' thermal conductivity of the pure gases and the gas mixtures at 1-atm pressure from 1000 K to 25,000 K.
Abstract The self-assembly of DNA-coated colloids into highly-ordered structures offers great promise for advanced optical materials. However, control of disorder, defects, melting, and crystal growth is hindered by the lack of a microscopic understanding of DNA-mediated colloidal interactions. Here we use total internal reflection microscopy to measure in situ the interaction potential between DNA-coated colloids with nanometer resolution and the macroscopic melting behavior. The range and strength of the interaction are measured and linked to key material design parameters, including DNA sequence, polymer length, grafting density, and complementary fraction. We present a first-principles model that screens and combines existing theories into one coherent framework and quantitatively reproduces our experimental data without fitting parameters over a wide range of DNA ligand designs. Our theory identifies a subtle competition between DNA binding and steric repulsion and accurately predicts adhesion and melting at a molecular level. Combining experimental and theoretical results, our work provides a quantitative and predictive approach for guiding material design with DNA-nanotechnology and can be further extended to a diversity of colloidal and biological systems.
This paper presents results on potential interaction effects from UAM (Urban Air Mobility) operations integrated into current operational scenarios by evaluating if/where/how Traffic alert and Collision Avoidance System (TCAS) alerts are triggered on-board commercial aircraft. A range of operational scenarios are evaluated with combinations of UAM vehicle route, speed, altitude, and direction along the DFW (Dallas-Fort Worth) "spine route." The effect of UAM altitude uncertainty on the above is also explored. The analysis was done for both South flow and North flow configurations of DFW. When UAM operations are deterministic, no TCAS RAs (Resolution Advisories) are issued. However, UAM altitude uncertainties point out geographic areas of concern with the associated severity of interactions.