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# Algorithm for Computing Dynamics of Molecules

### Equations of motion are solved more efficiently.

The Newton-Euler Inverse Mass Operator (NEIMO) algorithm and software that implements the algorithm have been developed to reduce the amount of time needed to perform computational simulations of the dynamics of macromolecules. The NEIMO algorithm and the associated software are intended, in particular, for simulations of molecular motions at a space-time mesoscale, defined here as a length scale ranging from nanometers to micrometers and a time scale ranging from microseconds to milliseconds. Older molecular-dynamics algorithms and computer programs are not suitable for mesoscale simulations because they were formulated for the time scales, of the order of a microsecond or less, characteristic of such high-frequency degrees of freedom as stretching of molecular bonds.

# Improving Thin Foil X-Ray Mirrors

### Resolution and diameter would be increased.

A proposal has been made to develop improved thin foil, replicated conical mirrors for use in x-ray astrophysics. In the NASA astrophysical programs in which such mirrors are used, they are required to be lightweight, and to offer moderate angular resolution and high throughput to afford required sensitivity in the photon-energy band from 0.1 to 20 keV. In the proposed improvement program, emphasis would be placed on increasing resolution and diameter:

# First-Generation Integrated Free-Flying Micro-Spacecraft

The concept of free-flying micro-spacecraft was to develop a miniature spacecraft system fully integrated with a scientific sensor. A fleet of such tiny spacecraft would be deployed in space for multi-probe measurements of a three-dimensional phenomenon and to separate the spatial/temporal variations of that phenomenon. They would measure a parameter of interest, process the data onboard, and communicate the data in real time.

# DNS of a Transitional Supercritical C7H16/N2 Mixing Layer

This report discusses direct numerical simulations (DNS) of a mixing layer, between a nitrogen stream and a heptane stream initially flowing at different velocities, under supercritical conditions and undergoing a transition to turbulence. Thermodynamically, supercritical conditions prevail when either the temperature or the pressure exceeds its critical value; the critical regime is in particular characterized by the existence of a single phase. The governing conservation equations were formulated according to fluctuation-dissipation (FD) theory, in which the low-pressure typical transport properties (viscosity, diffusivity, and thermal conductivity) are complemented, at high pressure, by a thermal-diffusion factor.

# Built-in "Health Check" for Pressure Transducers

### Calibrations could be verified approximately, without removing transducers to calibration laboratories.

"Health check" would be built into pressure transducers, according to a proposal, to enable occasional, rapid, in situ testing of the transducers between normal pressure-measurement operations. The health check would include relatively simple devices that, upon command, would provide known stimuli to the transducers. The responses of the pressure transducers to these stimuli would be analyzed to quantify (at least approximately) deviations from the responses expected from previous rigorous calibrations. On the basis of such an analysis, a given pressure transducer could be removed from service, rigorously recalibrated, or continued in use with corrections applied for calibration drift. The use of the health check could provide timely warnings of pressure-transducer malfunctions and make it possible to retain confidence in the calibrations of pressure transducers while reducing the frequency with which they are replaced or subjected to full laboratory recalibration.

# All-Pressure Fluid-Drop Model Applied to a Binary Mixture

A report presents a computational study of the subcritical and supercritical behaviors of a drop of heptane surrounded by nitrogen, using the fluid-drop model described in "Model of a Drop of O_{2} Surrounded by H_{2} at High Pressure" (NPO-20220) and "The Lewis Number Under Supercritical Conditions" (NPO-20256), NASA Tech Briefs, Vol. 23, No. 3 (March 1999), pages 66-70. In this model, the differences between subcritical and supercritical behaviors are identified with length scales. The report compares results of the computations with data from microgravity experiments on large drops at temperatures and pressures in the sub- and supercritical regimes.

# Validation of All-Pressure Fluid-Drop Model

A report presents a computational study of the subcritical and
supercritical behaviors of a drop of heptane surrounded by nitrogen.
The subject
matter is basically same as that of the report described in the
preceding article,
except that the Lewis-number issue is not addressed in detail;
however, this
article presents the full set of equations which lack in the former.
As in the
preceding case, the results of the computations are compared with data
from
microgravity experiments on drops of heptane evaporating in nitrogen
at temperatures
and pressures in the sub- and supercritical regimes, and conclusions
are drawn
regarding the accuracy of (1) the mathematical model used in the
present study
and (2) the limitation on accuracy of a traditional model (known as
the d^{2}
law) at supercritical pressures. The conclusions stated in the report
are essentially
a subset of the conclusions stated in the report described in the
preceding
article.

# Subgrid Analysis of Mixing Layer With Evaporating Droplets

This report presents an analysis of a database from computational simulations of a droplet-laden mixing layer (i.e., evaporating droplets of a liquid fuel in air) undergoing a transition to turbulence. The basic governing equations were those of transport of discrete droplets through a flowing gas; the droplets were followed in a Lagrangian frame whereas the gas was followed in an Eulerian frame. The analysis involved the extraction of subgrid scale (SGS) models from flow fields generated using the direct numerical simulation (DNS) approach, in which the governing equations are solved directly at the relevant length scales.

# Validated Model of a Fluid Drop for All Pressures

The report "A Validated All-Pressure Fluid Drop Model and Lewis Number Effects for a Binary Mixture" presents one in a series of theoretical and computational studies of the subcritical and subpercritical behaviors of a drop of fluid and, in particular, a drop of heptane surrounded by nitrogen The study is based on a fluid-drop model in which, among other things, the differences between subcritical and supercritical behaviors are identified with length scales. It is shown that in the subcritical regime and for a large rate of evaporation from the drop, there exists a mass0fraction "Film layer" immediately below the drop surface and the solution of the model equations has a convective-diffusive character. In the supercritical regime, there is no material surface to follow and this introduces an indeterminancy in the boundary conditions. To resolve the indeterminancy, one must follow an arbitrary boundary, which, in this case, is that of the initial fluid drop. The solution has then a purely diffusive character, and from this solution, one calculates the location of the highest density gradient, which location is identified with the optically observable boundary. It is also shown that the classical calculation of the Lewis number gives qualitatively erroneous results at supercritical conditions, but that an effective Lewis number previously defined gives qualitatively correct estimates of the length scales for heat and mass transfer at all pressures.

# Numerical Index for Quantifying Aircraft Icing Hazards

### This index would offer several advantages over the present four-level index.

A new method for assessing and communicating aviation in-flight icing hazards has been proposed. This methodology creates a simple numerical index for quantifying hazard severity. The index is traceable to flight-level meteorology and aircraft-specific, icing-induced reductions in aircraft performance. It also provides a connection to a statistical data base of icing meteorology. This system will clarify the terminology used to describe the degree of danger posed by specific meteorological conditions. The relationship between hazard severity and meteorology is related by measured ice accumulation rates observed on a standard airfoil under prescribed conditions. This system has greater fidelity than the existing system and is applicable to all types of air vehicles.