Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “intermolecular forces”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4

Rotational excitation of CO by collisions with He, H, and H2 under conditions in interstellar clouds

Cross sections for rotational excitation of small molecules by low-energy collisions with helium and hydrogen can currently be obtained via accurate numerical solution of the quantum equations that describe both intermolecular forces and collision dynamics. The relevant methods are discussed in some detail and applied to compute excitation rates for carbon monoxide. These calculations also predict collision-induced spectral pressure-broadening constants which are in excellent agreement with available experimental data.

Green, S.↗

Collisional excitation of molecules in dense interstellar clouds

State transitions which permit the identification of the molecular species in dense interstellar clouds are reviewed, along with the techniques used to calculate the transition energies, the database on known molecular transitions and the accuracy of the values. The transition energies cannot be measured directly and therefore must be modeled analytically. Scattering theory is used to determine the intermolecular forces on the basis of quantum mechanics. The nuclear motions can also be modeled with classical mechanics. Sample rate constants are provided for molecular systems known to inhabit dense interstellar clouds. The values serve as a database for interpreting microwave and RF astrophysical data on the transitions undergone by interstellar molecules.

Green, S.↗

Collisional excitation of an asymmetric rotor, silicon dicarbide

Rotational excitation rates have been computed for the asymmetric top molecule SiC2 in collisions with low-energy He atoms. The intermolecular forces were obtained from an electron gas model, and collision dynamics were treated within the infinite-order sudden approximation. Total excitation rates, i.e., summed over final levels, are expected to be accurate to about 50 percent, and the larger state-to-state rates are likely to be within a factor of about 2 of the correct values, although some of the smaller (and less important) rates may be less accurate. These rates are also thought to reflect, within this level of accuracy, rates for excitation by collisions with H2 molecules.

Palma, Amedeo↗

Collisional excitation of interstellar sulfur dioxide

State-to-state rotational excitation rates for the asymmetric top molecule SO2 in collisions with low-energy He atoms have been computed. The intermolecular forces were obtained from an electron gas model, and collision dynamics were treated with the finite-order sudden approximation. The total excitation rate is probably accurate to better than 50 percent; however, individual state-to-state rates may be in error by factors of 2 or 3, and some smaller rates may be accurate only to an order of magnitude. Present results are expected to reflect within the same level of accuracy rates for excitation by collisions with H2 molecules.

Palma, Amedeo↗

Collisional excitation of interstellar cyclopropenylidene

Theoretical rotational excitation rates were computed for C3H2 in collisions with He atoms at temperatures from 30 to 120 K. The intermolecular forces were obtained from accurate self-consistent field and perturbation theory calculations, and collision dynamics were treated within the infinite-order sudden approximation. The accuracy of the latter was examined by comparing with the more exact coupled states approximation.

Green, Sheldon↗

Structures of cyano-biphenyl liquid crystals

The structures of p-alkyl- p'-cyano- bicyclohexanes, C(n)H(2n+1) (C6H10)(C6H10) CN (n-CCH), and p-alkyl- p'-cyano- biphenyls, C(n)H(2n+1) (C6H4)(C6H4) CN (n-CBP), were studied. It is convenient to use an x ray image intensification device to search for symmetric x ray diffraction patterns. Despite the similarities in molecular structures of these compounds, very different crystal structures were found. For the smectic phase of 2CCH, the structure is close to rhombohedral with threefold symmetry. In contrast, the structure is close to hexagonal close-packed with two molecules per unit cell for 4CCH. Since intermolecular forces may be quite weak for these liquid crystals systems, it appears that crystal structures change considerably when the alkyl chain length is slightly altered. Different structures were also found in the crystalline phase of n-CBP for n = 6 to 9. For n = 7 to 9, the structures are close to monclinic. The structures are reminiscent of the smectic-A liquid crystal structures with the linear molecules slightly tilted away from the c-axis. In contrast, the structure is quite different for n = 6 with the molecules nearly perpendicular to the c-axis.

Chu, Yuan-Chao↗

Dissociation energy of molecules in dense gases

A general approach is presented for calculating the reduction of the dissociation energy of diatomic molecules immersed in a dense (n = less than 10 exp 22/cu cm) gas of molecules and atoms. The dissociation energy of a molecule in a dense gas differs from that of the molecule in vacuum because the intermolecular forces change the intramolecular dynamics of the molecule, and, consequently, the energy of the molecular bond.

Kunc, J. A.↗

Boundary layer study on nozzle wall at hypersonic velocities

The boundary layer on the wall of the Hypervelocity Tunnel 9 was investigated with pitot pressure and total temperature measurements. Experimental results are presented for standard and supercooled Mach 14 runs. The boundary layer data at supercooled conditions are compared to numerical predictions made with a Navier-Stokes algorithm including vibrational nonequilibrium and intermolecular force effects. For standard tunnel conditions, the numerical solutions agree well with experimental data. For the supercooled cases, the numerical code predicts the total temperature but overpredicts the pitot pressure.

Jones, Kenneth M.↗

One-dimensional flows of an imperfect diatomic gas

With the assumptions that Berthelot's equation of state accounts for molecular size and intermolecular force effects, and that changes in the vibrational heat capacities are given by a Planck term, expressions are developed for analyzing one-dimensional flows of a diatomic gas. The special cases of flow through normal and oblique shocks in free air at sea level are investigated. It is found that up to a Mach number 10 pressure ratio across a normal shock differs by less than 6 percent from its ideal gas value; whereas at Mach numbers above 4 the temperature rise is considerable below and hence the density rise is well above that predicted assuming ideal gas behavior. It is further shown that only the caloric imperfection in air has an appreciable effect on the pressures developed in the shock process considered. The effects of gaseous imperfections on oblique shock-flows are studied from the standpoint of their influence on the life and pressure drag of a flat plate operating at Mach numbers of 10 and 20. The influence is found to be small. (author)

Source record↗

Marangoni effect induced convection in material processing under microgravity (M-18)

On the ground the upper layer of the liquid in a vessel heated from below becomes hotter than the lower layer. This well-known phenomenon results from buoyancy-induced convection. Though this means that the buoyancy-induced convection is not dominant under microgravity conditions in space, another convection called Marangoni convection may possibly occur. This convection results from an intermolecular force which acts on a free surface, that is surface tension. Since it is stronger at lower temperatures, the liquid surface near the heated wall is pulled to the cooled side as shown. This surface movement causes the inner convection. Marangoni convection, however, may be negligible on the Earth, for the molecular force is generally smaller than buoyancy. Various tests on material processing were recently conducted in space and some high quality crystals free from buoyancy convection were obtained. But, at the same time, others proved to be less uniform than expected in the components' distribution. This nonuniformity seems to be mainly caused by Marangoni convection. It is, therefore, very important to know how to control the convection by studying its characteristics, but the problem is that on the ground it is impossible to carry out the experiment without gravity. That is what a space experiment aboard the space shuttle is planned as the First Material Processing Tests (FMPT) of Japan. The experiment on Marangoni flow visualization is being performed in order to investigate the characteristics of convection in uni-dimensional melt growth under microgravity conditions.

Enya, S.↗

Theoretical studies of a molecular beam generator

At present no adequate computer code exists for predicting the effects of thermal nonequilibrium on the flow quality of a converging-diverging N2 nozzle. It is the purpose of this research to develop such a code and then perform parametric studies to determine the effects of intermolecular forces (high gas pressure) and thermal nonequilibrium (the splitting of temperature into a vibrational and rotational-translational excitation) upon the flow quality. The two models to be compared are given. Appendix A contains nomenclature and additional relationships.

Heinbockel, John↗

Shock wave structure using nonlinear model Boltzmann equations

The structure of a strong plane shock wave in a monatomic rarefied perfect gas is one of the simplest problems able to be posed in kinetic theory, and one of the hardest to solve. Its simplicity lies in the absence of solid boundaries, geometrical complications, or internal molecular energy. Its difficulty arises from the great departure of the gas from equilibrium within the shock, which invalidates many of the techniques used successfully elsewhere in kinetic theory. In addition to this theoretical challenge, the modern development of ballistics and hypersonic flight has helped to stimulate extensive theoretical and experimental interest in the shock problem. The experimenters in turn have encountered great difficulties on account of the very small physical dimensions of shocks. In fact, until very recently indeed, any close comparisons of theoretical and experimental shock structure results have been rather unprofitable due to the inadequacies of both theory and experiment. During the last few years this situation has been appreciably improved by development of the Monte Carlo method. This allows idealized 'experiments' to be performed on large computers instead of in wind tunnels, using a known intermolecular force law. The most developed of these methods has been shown to be equivalent theoretically to the Boltzmann equation and to give results which agree extremely closely with measurements of high accuracy. Thus Monte Carlo results not only form the soundest basis for our present theoretical knowledge of shock wave structure, but, for purposes of developing other theories, can also be considered a very valuable experimental resource. However, such results remain very expensive to obtain. In this thesis we develop more economical kinetic theory methods for the approximate prediction of shock structure, and compare our results with those of the Monte Carlo method.

Segal, Ben Maurice↗

Cross-Effects in Microgravity Flows

Film growth by chemical/physical vapor deposition is a process of considerable interest in microgravity experiments. The absence of natural convection should allow better control of film growth processes but, in highly non-isothermal ampoules, thermal slip (creep) can become a matter of significant concern. The reported research is a theoretical and experimental investigation of the flow of gas/vapor mixtures under non-continuum conditions. The Boltzmann equation has been solved for a monatomic gas under non-condensing conditions and the various phenomenological coefficients have been computed. Computations for realistic potentials as well as for velocity and creep slip have been completed and the creep slip has been found to be dependent on the type of gas confirming the accuracy of previous variational results. The variational technique has been extended and planar flows calculated via the Burnett solutions. Velocity, diffusion and creep slips have been computed for gas mixtures and previously unknown dependencies of the creep slip on the mixture properties have been observed. Also for gas mixtures, an integral representation of the linearized Boltzmann operator has been developed for use in numerical and variational calculations for all intermolecular force laws. Two, two-bulb capillary systems have been designed, built and tested for the measurements of cross-flows; one of glass for isothermal measurements and one of stainless steel for non-isothermal measurements. Extensive data have been collected for Ar-He and N2-He mixtures at a variety of pressures and mole ratios. Viscosity, velocity slip coefficients and tangential momentum accommodation coefficients have been obtained from measurements with a spinning rotor gauge via a new theory that has been formulated for the spinning rotor gauge in the slip regime. The FIDAP fluid dynamics code has been applied to condensing flows in ampoules in the continuum regime and agreement obtained with the earlier work of Duval.

Loyalka, Sudarshan K.↗

Viscosity Coefficient Curve Fits for Ionized Gas Species Grant Palmer

Viscosity coefficient curve fits for neutral gas species are available from many sources. Many do a good job of reproducing experimental and computational chemistry data. The curve fits are usually expressed as a function of temperature only. This is consistent with the governing equations used to derive an expression for the neutral species viscosity coefficient. Ionized species pose a more complicated problem. They are subject to electrostatic as well as intermolecular forces. The electrostatic forces are affected by a shielding phenomenon where electrons shield the electrostatic forces of positively charged ions beyond a certain distance. The viscosity coefficient for an ionized gas species is a function of both temperature and local electron number density. Currently available curve fits for ionized gas species, such as those presented by Gupta/Yos, are a function of temperature only. What they did was to assume an electron number density. The problem is that the electron number density they assumed was unrealistically high. The purpose of this paper is two-fold. First, the proper expression for determining the viscosity coefficient of an ionized species as a function of both temperature and electron number density will be presented. Then curve fit coefficients will be developed using the more realistic assumption of an equilibrium electron number density. The results will be compared against previous curve fits and against highly accurate computational chemistry data.

Palmer, Grant↗

Theoretical and Experimental Investigation of the Stability of an Evaporating Constrained Vapor Bubble

The major accomplishments of the experimental portion of the research were documented in Ling Zheng's doctoral dissertation. Using Pentane, he obtained a considerable amount of data on the stability and heat transfer characteristics of an evaporating meniscus. The important points are that experimental equipment to obtain data on the stability and heat transfer characteristics of an evaporating meniscus were built and successfully operated. The data and subsequent analyses were accepted by the Journal of Heat Transfer for publication in 2004 [PU4]. The work was continued by a new graduate student using HFE-7000 [PU3] and then Pentane at lower heat fluxes. The Pentane results are being analyzed for publication. The experimental techniques are currently being used in our other NASA Grant. The oscillation of the contact line observed in the experiments involves evaporation (retraction part) and spreading. Since both processes occur with finite contact angles, it is important to derive a precise equation of the intermolecular forces (disjoining pressure) valid for non-zero contact angles. This theoretical derivation was accepted for publication by Journal of Fluid Mechanics [PU5]. The evaporation process near the contact line is complicated, and an idealized micro heat pipe has been proposed to help in elucidating the detailed evaporation process [manuscripts in preparation].

Wayner, P. C., Jr.↗

Microscale Investigation of Thermo-Fluid Transport in the Transition FIL, Region of an Evaporating Capillary Meniscus Using a Microgravity Environment

In order to enhance the fundamental understanding of thin film evaporation and thereby improve the critical design concept for two-phase heat transfer devices, microscale heat and mass transport is to be investigated for the transition film region using state-of-the-art optical diagnostic techniques. By utilizing a microgravity environment, the length scales of the transition film region can be extended sufficiently, from submicron to micron, to probe and measure the microscale transport fields which are affected by intermolecular forces. Extension of the thin film dimensions under microgravity will be achieved by using a conical evaporator made of a thin silicon substrate under which concentric and individually controlled micro-heaters are vapor-deposited to maintain either a constant surface temperature or a controlled temperature variation. Local heat transfer rates, required to maintain the desired wall temperature boundary condition, will be measured and recorded by the concentric thermoresistance heaters controlled by a Wheatstone bridge circuit, The proposed experiment employs a novel technique to maintain a constant liquid volume and liquid pressure in the capillary region of the evaporating meniscus so as to maintain quasi-stationary conditions during measurements on the transition film region. Alternating use of Fizeau interferometry via white and monochromatic light sources will measure the thin film slope and thickness variation, respectively. Molecular Fluorescence Tracking Velocimetry (MFTV), utilizing caged fluorophores of approximately 10-nm in size as seeding particles, will be used to measure the velocity profiles in the thin film region. An optical sectioning technique using confocal microscopy will allow submicron depthwise resolution for the velocity measurements within the film for thicknesses on the order of a few microns. Digital analysis of the fluorescence image-displacement PDFs, as described in the main proposal, can further enhance the depthwise resolution.

Kihm, K. D.↗

A deep potential model with long-range electrostatic interactions

Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make molecular simulations with the accuracy of quantum mechanical density functional theory possible at a cost only moderately higher than that of empirical force fields. However, the majority of these models lack explicit long-range interactions and fail to describe properties that derive from the Coulombic tail of the forces. To overcome this limitation, we extend the DP model by approximating the long-range electrostatic interaction between ions (nuclei + core electrons) and valence electrons with that of distributions of spherical Gaussian charges located at ionic and electronic sites. The latter are rigorously defined in terms of the centers of the maximally localized Wannier distributions, whose dependence on the local atomic environment is modeled accurately by a deep neural network. In the DP long-range (DPLR) model, the electrostatic energy of the Gaussian charge system is added to short-range interactions that are represented as in the standard DP model. The resulting potential energy surface is smooth and possesses analytical forces and virial. Missing effects in the standard DP scheme are recovered, improving on accuracy and predictive power. By including long-range electrostatics, DPLR correctly extrapolates to large systems the potential energy surface learned from quantum mechanical calculations on smaller systems. We illustrate the approach with three examples: the potential energy profile of the water dimer, the free energy of interaction of a water molecule with a liquid water slab, and the phonon dispersion curves of the NaCl crystal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Proton radiation effects in indium oxide using cascade molecular dynamics simulations

Metal oxide (MO) semiconductors, characterized by their wide band gaps and notable charge transport properties, are promising candidates for electronic applications in extreme environments, including near-Earth space. However, atomistic simulations of radiation–matter interactions in MOs remain challenging due to the limitations of existing interatomic potentials, which often fail to capture both the short-range repulsive forces essential for radiation damage modeling and the long-range electrostatic effects governing defect evolution. In this work, we develop a customized interatomic potential tailored for radiation damage simulations in indium oxide (In 2 O 3 ) as a model system, a representative MO material. Our potential integrates the Ziegler-Biersack-Littmark potential to accurately describe short-range interactions with Buckingham and Coulombic potentials to account for long-range forces. We perform molecular dynamics simulations of low-energy proton irradiation using this custom potential. We employ the primary knock-on atom (PKA) cascade method to study atomic displacements and primary defect formation. Simulations were conducted for 1 keV proton irradiation in four randomly chosen directions, and PKA-driven defect analyses at 5, 10, and 15 keV to examine the effects of direction and energy level on damage generation. Our results provide insight into the impact of irradiation direction and energy level on the cascade evolution and defect formation mechanisms.

Atomistic simulations↗