Nonlinear displacement analysis of advanced propeller structures using NASTRAN

The steady state displacements of a rotating advanced turboprop are computed using the geometrically nonlinear capabilities of COSMIC NASTRAN Rigid Format 4 and MSC NASTRAN Solution 64. A description of the modified Newton-Raphson algorithm used by Solution 64 and the iterative scheme used by Rigid Format 4 is provided. A representative advanced turboprop, SR3, was used for the study. Displacements for SR3 are computed for rotational speeds up to 10,000 rpm. The results show Solution 64 to be superior for computating displacements of flexible rotating structures. This is attributed to its ability to update the displacement dependent centrifugal force during the solution process

Ion Pair Potentials-of-Mean-Force in Water

Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure of contact and solvent-separated minima for oppositely charged ions in water under physiological thermodynamic conditions. Comparison of the dielectric model results with the most current molecular level information indicates that the dielectric model does not, however, provide an accurate description of these potentials-of-mean-force. We note that linear dielectric models correspond to modelistic implementations of second-order thermodynamic perturbation theory for the excess chemical potential of a distinguished solute molecule. Therefore, the molecular theory corresponding to the dielectric models is second-order thermodynamic perturbation theory for that excess chemical potential. The second-order, or fluctuation, term raises a technical computational issue of treatment of long-ranged interactions similar to the one which arises in calculation of the dielectric constant of the solvent. It is contended that the most important step for further development of dielectric models would be a separate assessment of the first-order perturbative term (equivalently the {\it potential at zero charge} ) which vanishes in the dielectric models but is generally nonzero. Parameterization of radii and molecular volumes should then be based of the second-order perturbative term alone. Illustrative initial calculations are presented and discussed.Comment: 37 pages and 8 figures. LA-UR-93-420

Ion Sizes and Finite-Size Corrections for Ionic-Solvation Free Energies

Free energies of ionic solvation calculated from computer simulations exhibit a strong system size dependence. We perform a finite-size analysis based on a dielectric-continuum model with periodic boundary conditions. That analysis results in an estimate of the Born ion size. Remarkably, the finite-size correction applies to systems with only eight water molecules hydrating a sodium ion and results in an estimate of the Born radius of sodium that agrees with the experimental value.Comment: 2 EPS figure

Learning and Exposure Affect Environmental Perception Less than Evolutionary Navigation Costs

Russell E. Jackson is with University of Idaho, Chéla R. Willey is with University of California Los Angeles, Lawrence K. Cormack is with UT Austin.Most behaviors are conditional upon successful navigation of the environment, which depends upon distance perception learned over repeated trials. Unfortunately, we understand little about how learning affects distance perception–especially in the most common human navigational scenario, that of adult navigation in familiar environments. Further, dominant theories predict mutually exclusive effects of learning on distance perception, especially when the risks or costs of navigation differ. We tested these competing predictions in four experiments in which we also presented evolutionarily relevant navigation costs. Methods included within- and between-subjects comparisons and longitudinal designs in laboratory and real-world settings. Data suggested that adult distance estimation rapidly reflects evolutionarily relevant navigation costs and repeated exposure does little to change this. Human distance perception may have evolved to reflect navigation costs quickly and reliably in order to provide a stable signal to other behaviors and with little regard for objective accuracy.Psycholog

Quasi-chemical theory with a soft cutoff

In view of the wide success of molecular quasi-chemical theory of liquids, this paper develops the soft-cutoff version of that theory. This development has important practical consequences in the common cases that the packing contribution dominates the solvation free energy of realistically-modeled molecules because treatment of hard-core interactions usually requires special purpose simulation methods. In contrast, treatment of smooth repulsive interactions is typically straightforward on the basis of widely available software. This development also shows how fluids composed of molecules with smooth repulsive interactions can be treated analogously to the molecular-field theory of the hard-sphere fluid. In the treatment of liquid water, quasi-chemical theory with soft-cutoff conditioning doesn't change the fundamental convergence characteristics of the theory using hard-cutoff conditioning. In fact, hard cutoffs are found here to work better than softer ones.Comment: 5 pages, 2 figure