Nonadditivity of intermolecular forces - Effects on the third virial coefficient.
Three-body nonadditivity of repulsive forces on classical third virial coefficient
THREE-BODY PROBLEM↗
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Intermolecular forces in globular molecules. VI - Octopole moments of tetrahedral molecules.
Octopole moments for methane and carbon tetrafluoride derived from second virial coefficients temperature dependence, using spherical shell potential model
De Rocco, A. G.↗
Analysis of hypersonic nozzles including vibrational nonequilibrium and intermolecular force effects
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Canupp, P. W.↗
Alignment Charts for Transport Properties Viscosity, Thermal Conductivity, and Diffusion Coefficients for Nonpolar Gases and Gas Mixtures at Low Density
Alignment charts (nomographs) designed to permit rapid calculations of the low-pressure transport properties of nonpolar gases and gas mixtures are presented. Calculations for pure gases are based on the rigorous kinetic theory of gases as applied to a realistic intermolecular force law. Mixture viscosities and conductivities are calculated from good approximations derived from rigorous theory. The properties are calculable with a precision of 2 percent or better. Accuracy depends on how well the constants characterizing the Intermolecular force law are known; if constants are derived from experimental data, results should be accurate to 5 percent or better. Force constants are tabulated for 65 gases.
Brokaw, Richard S.↗
P-V-T Properties of Polyimides and Model Imide Compounds
Aromatic polyimides are used as matrix resins in advanced composites, as high strength films, and as high-temperature adhesives, owing in part to their unusual thermal and chemical stability. The polyimides' desirable qualities of very high softening temperatures and negligibly small solubilities in and low permeabilities by most solvents have limited the kinds of fundamental studies that can be performed on these systems. Consequently, relationships between the molecular structure of polyimides and their bulk properties are not as well understood as might be expected given their widespread applications. In particular, the intermolecular forces in polyimides that play a critical role determining their densities, solubilities, viscosities, moduli, glass transitions, etc. are less well characterized for polyimides than for other widely used polymeric materials. The purpose of the present study is to obtain experimental data for establishing parameters that characterize the intermolecular forces in polyimides. We report here our studies on tractable low molecular-weight imides that contain the same structural features that are present in polyimide materials. We have measured equation-of-state properties and dipole moments for a variety of such systems in the liquid state. Both pure compounds and binary mixtures have been studied.
Orwoll, Robert A.↗
Biofabrication in Space - A Perspective
Human exploration of Mars is one of the primary goals of NASA. A three-year human exploration mission to Mars is a viable design reference mission (Design Reference Mission). If we are sending a four member crew, comprehensive understanding of the health conditions of the crew is important. Based on the biomedical results of long-duration crew members at ISS, and during gravitational transitions, a few maladaptation have been observed. Discovering the root-cause of these aberrations and finding suitable mitigations at the molecular and cellular levels are of importance for a successful mission. Developing and executing the technologies to carry out tissue generation in space as well as the development of an analog hardware for tissue generation under terrestrial conditions will be discussed. These tissues were typically used to develop disease models and drug toxicology studies for several weeks and many other applications. The significant progress made during the last two decades have unfolded developments in organ generation, stem cell generation in space. When you remove the gravitational force during these cellular building processes while in space, other forces like surface tension, intermolecular forces, Coriolis force, loss of convection, reduced shear force, dominate the environment leading to behavior that we may not observe under terrestrial conditions. Based on these discoveries, the fundamental mechanisms could be better understood and new insights into bioprocesses could be developed for an exciting future.
Antony Jeevarajan↗
Elasticity and Strength of Biomacromolecular Crystals: Lysozyme
The static Young modulus, E = 0.1 to 0.5 GPa, the crystal critical strength (sigma(sub c)) and its ratio to E,sigma(sub c)/E is approximately 10(exp 3), were measured for the first time for non cross-linked lysozyme crystals in solution. By using a triple point bending apparatus, we also demonstrated that the crystals were purely elastic. Softness of protein crystals built of hard macromolecules (26 GPa for lysozyme) is explained by the large size of the macromolecules as compared to the range of intermolecular forces and by the weakness of intermolecular bonds as compared to the peptide bond strength. The relatively large reported dynamic elastic moduli (approximately 8 GPa) from resonance light scattering should come from averaging over the moduli of intracrystalline water and intra- and intermolecular bonding.
Holmes, A. M.↗
The application of perturbation theories for exchange forces to a simple model.
Perturbation theories for exchange intermolecular forces application to exactly soluble spin model
Epstein, S. T.↗
Unusual Contact-Line Dynamics of Thick Films and Drops
We report several novel phenomena In contact-line and fingering dynamics of macroscopic spinning drops and gravity-driven films with dimensions larger than the capillary length. It is shown through experimental and theoretical analysis that such macroscopic films can exhibit various interfacial shapes, including multi valued ones, near the contact line due to a balance between the external body forces with capillarity. This rich variety of front shapes couples with the usual capillary, viscous, and intermolecular forces at the contact line to produce a rich and unexpected spectrum of contact-line dynamics. A single finger develops when part of the front becomes multivalued on a partially wetting macroscopic spinning drop in contrast to a different mechanism for microscopic drops of completely wetting fluids. Contrary to general expectation, we observe that, at high viscosity and low frequencies of rotation, the speed of a glycerine finger increases with increasing viscosity. Completely wetting Dow Corning 200 Fluid spreads faster over a dry inclined plane than a prewetted one. The presence of a thin prewetted film suppresses fingering both for gravity-driven flow and for spin coating. We analyze some of these unique phenomena in detail and offer qualitative physical explanations for the others.
Veretennikov, Igor↗
Simulation studies for surfaces and materials strength
From intermolecular force studies, it is now known that the overall non-additive contribution to the lattice enegy is positive so that analysis based on only pairwise additivity suggests a shallower intermolecular potential than the true value. Two body contributions alone are also known to be categorically unable to even qualitatively describe some configurations of molecular clusters in the gas phase or the general relaxation and reconstruction of fcc crystal surfaces. In addition, the many-body contribution was shown to play a key role in the stability of certain crystal structures. In these recent analyses, a relatively simple potential energy function (PEF), comprising only a two-body Mie-type potential plus a three-body Axilrod-Teller-type potential, was found to be extremely effective. This same parametric PEF is applied to describe the bulk stability and surface energy for the diamond cubic structure. To test the stability condition, the FCC, BCC, diamond cubic, graphite and beta-tin structures were considered.
Halicioglu, T.↗
Theoretical molecular studies of astrophysical interest
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).
Flynn, George↗
Estimated Viscosities and Thermal Conductivities of Gases at High Temperatures
Viscosities and thermal conductivities, suitable for heat-transfer calculations, were estimated for about 200 gases in the ground state from 100 to 5000 K and 1-atmosphere pressure. Free radicals were included, but excited states and ions were not. Calculations for the transport coefficients were based upon the Lennard-Jones (12-6) potential for all gases. This potential was selected because: (1) It is one of the most realistic models available and (2) intermolecular force constants can be estimated from physical properties or by other techniques when experimental data are not available; such methods for estimating force constants are not as readily available for other potentials. When experimental viscosity data were available, they were used to obtain the force constants; otherwise the constants were estimated. These constants were then used to calculate both the viscosities and thermal conductivities tabulated in this report. For thermal conductivities of polyatomic gases an Eucken-type correction was made to correct for exchange between internal and translational energies. Though this correction may be rather poor at low temperatures, it becomes more satisfactory with increasing temperature. It was not possible to obtain force constants from experimental thermal conductivity data except for the inert atoms, because most conductivity data are available at low temperatures only (200 to 400 K), the temperature range where the Eucken correction is probably most in error. However, if the same set of force constants is used for both viscosity and thermal conductivity, there is a large degree of cancellation of error when these properties are used in heat-transfer equations such as the Dittus-Boelter equation. It is therefore concluded that the properties tabulated in this report are suitable for heat-transfer calculations of gaseous systems.
HEAT TRANSFER↗
Imperfect gas effect in real hydrogen drives
Real hydrogen driver performance, analyzing intermolecular forces effects under high compression and heat
Gross, W. L.↗
Method for estimating solubility parameter
Semiempirical correlations have been developed between solubility parameters and refractive indices for series of model hydrocarbon compounds and organic polymers. Measurement of intermolecular forces is useful for assessment of material compatibility, glass-transition temperature, and transport properties.
Lawson, D. D.↗
Correlation of the rate of ultrasound propagation with other characteristic magnitudes of the liquid state
The application of ultrasonic radiation to the procedure for determining the physical properties of liquids is discussed. The basis for linking the kinetic properties of liquids to the equilibrium properties through the molecular structure and the potential of the intermolecular forces is defined. The test procedure using ultrasonic radiation is described. Results of tests with specified fluids are tabulated.
Stetiu, C.↗
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.↗
Partition function corrections
The vibration-rotation interaction coupling in diatomic molecules is analyzed and first-order expressions for the energy levels are deduced. Corrections to the partition function to account for this coupling are derived. The effects of long-range intermolecular forces due to induced dipole-induced dipole interactions, dipole-induced dipole interactions, charge-dipole interactions, and charge-charge interactions are considered. London's quantized oscillator model of the induced dipole-induced dipole interaction is developed. The partition function including effects of such dispersion forces is derived and is shown to lead to the virial equation of state. For a model combining the hard sphere and long-range attractive type potentials, this is found to lead to the van der Waals equation of state. The equation of state near the critical point is presented in reduced form (thermodynamic variables expressed in units of critical point values). Finally, approximate corrections to the electronic partition functions are derived to account for perturbations of excited electronic states induced by neighboring neutral particles, heavy ions, and fast electron collisions.
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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.↗