2,854 research outputs found
Development of reclaimed potable water quality criteria
In order to minimize launch requirements necessary to meet the demands of long-term spaceflight, NASA will reuse water reclaimed from various on-board sources including urine, feces, wash water and humidity condensate. Development of reclamation systems requires the promulgation of water quality standards for potable reuse of the reclaimed water. Existing standards for domestic U.S. potable water consumption were developed, but do not consider the peculiar problems associated with the potable reuse of recycled water. An effort was made to: (1) define a protocol by which comprehensive reclaimed water potability/palatability criteria can be established and updated; and (2) continue the effort to characterize the organic content of reclaimed water in the Regenerative Life Support Evaluation
Absorption/Expulsion of Oligomers and Linear Macromolecules in a Polymer Brush
The absorption of free linear chains in a polymer brush was studied with
respect to chain size and compatibility with the brush by means of
Monte Carlo (MC) simulations and Density Functional Theory (DFT) /
Self-Consistent Field Theory (SCFT) at both moderate, , and
high, , grafting densities using a bead-spring model.
Different concentrations of the free chains are
examined. Contrary to the case of when all species are almost
completely ejected by the polymer brush irrespective of their length , for
we find that the degree of absorption (absorbed amount)
undergoes a sharp crossover from weak to strong () absorption,
discriminating between oligomers, , and longer chains. For a
moderately dense brush, , the longer species, ,
populate predominantly the deep inner part of the brush whereas in a dense
brush they penetrate into the "fluffy" tail of the dense
brush only. Gyration radius and end-to-end distance of absorbed
chains thereby scale with length as free polymers in the bulk. Using both
MC and DFT/SCFT methods for brushes of different chain length , we demonstrate the existence of unique {\em critical} value of
compatibility . For the energy of free
chains attains the {\em same} value, irrespective of length whereas the
entropy of free chain displays a pronounced minimum. At all density
profiles of absorbing chains with different intersect at the same distance
from the grafting plane. The penetration/expulsion kinetics of free chains into
the polymer brush after an instantaneous change in their compatibility
displays a rather rich behavior. We find three distinct regimes of penetration
kinetics of free chains regarding the length : I (), II (), and III (), in which the time of absorption grows with
at a different rate. During the initial stages of penetration into the
brush one observes a power-law increase of with power
whereby penetration of the free chains into the
brush gets {\em slower} as their concentration rises
Universal Formulae for Percolation Thresholds
A power law is postulated for both site and bond percolation thresholds. The
formula writes , where is the space
dimension and the coordination number. All thresholds up to are found to belong to only three universality classes. For first two
classes for site dilution while for bond dilution. The last one
associated to high dimensions is characterized by for both sites and
bonds. Classes are defined by a set of value for . Deviations
from available numerical estimates at are within and
for high dimensional hypercubic expansions at . The
formula is found to be also valid for Ising critical temperatures.Comment: 11 pages, latex, 3 figures not include
Entropy-driven phase transition in a system of long rods on a square lattice
The isotropic-nematic (I-N) phase transition in a system of long straight
rigid rods of length k on square lattices is studied by combining Monte Carlo
simulations and theoretical analysis. The process is analyzed by comparing the
configurational entropy of the system with the corresponding to a fully aligned
system, whose calculation reduces to the 1D case. The results obtained (1)
allow to estimate the minimum value of k which leads to the formation of a
nematic phase and provide an interesting interpretation of this critical value;
(2) provide numerical evidence on the existence of a second phase transition
(from a nematic to a non-nematic state) occurring at density close to 1 and (3)
allow to test the predictions of the main theoretical models developed to treat
the polymers adsorption problem.Comment: 14 pages, 6 figures. Accepted for publication in JSTA
Isotopic carbon analysis of meteoritic organic matter
Isotopic carbon analysis of meteoritic organic matte
Topological analysis of polymeric melts: Chain length effects and fast-converging estimators for entanglement length
Primitive path analyses of entanglements are performed over a wide range of
chain lengths for both bead spring and atomistic polyethylene polymer melts.
Estimators for the entanglement length N_e which operate on results for a
single chain length N are shown to produce systematic O(1/N) errors. The
mathematical roots of these errors are identified as (a) treating chain ends as
entanglements and (b) neglecting non-Gaussian corrections to chain and
primitive path dimensions. The prefactors for the O(1/N) errors may be large;
in general their magnitude depends both on the polymer model and the method
used to obtain primitive paths. We propose, derive and test new estimators
which eliminate these systematic errors using information obtainable from the
variation of entanglement characteristics with chain length. The new estimators
produce accurate results for N_e from marginally entangled systems. Formulas
based on direct enumeration of entanglements appear to converge faster and are
simpler to apply.Comment: Major revisions. Developed near-ideal estimators which operate on
multiple chain lengths. Now test these on two very different model polymers
Polymer Brushes in Cylindrical Pores: Simulation versus Scaling Theory
The structure of flexible polymers endgrafted in cylindrical pores of
diameter D is studied as a function of chain length N and grafting density
\sigma, assuming good solvent conditions. A phenomenological scaling theory,
describing the variation of the linear dimensions of the chains with \sigma, is
developed and tested by Molecular Dynamics simulations of a bead-spring model.Comment: 35 pages, 38 figure
Sub-millimeter Spectroscopy of Astrophysically Important Molecules and Ions: Metal Hydrides, Halides, and Cyanides
With the advent of SOFIA, Herschel, and SAFIR, new wavelength regions will become routinely accessible for astronomical spectroscopy, particularly at submm frequencies (0.5-1.1 THz). Molecular emission dominates the spectra of dense interstellar gas at these wavelengths. Because heterodyne detectors are major instruments of these missions, accurate knowledge of transition frequencies is crucial for their success. The Ziurys spectroscopy laboratory has been focusing on the measurement of the pure rotational transitions of astrophysically important molecules in the sub-mm regime. Of particular interest have been metal hydride species and their ions, as well as metal halides and cyanides. A new avenue of study has included metal bearing molecular ions
Static and dynamic heterogeneities in a model for irreversible gelation
We study the structure and the dynamics in the formation of irreversible gels
by means of molecular dynamics simulation of a model system where the gelation
transition is due to the random percolation of permanent bonds between
neighboring particles. We analyze the heterogeneities of the dynamics in terms
of the fluctuations of the intermediate scattering functions: In the sol phase
close to the percolation threshold, we find that this dynamical susceptibility
increases with the time until it reaches a plateau. At the gelation threshold
this plateau scales as a function of the wave vector as , with
being related to the decay of the percolation pair connectedness
function. At the lowest wave vector, approaching the gelation threshold it
diverges with the same exponent as the mean cluster size. These
findings suggest an alternative way of measuring critical exponents in a system
undergoing chemical gelation.Comment: 4 pages, 4 figure
Local and chain dynamics in miscible polymer blends: A Monte Carlo simulation study
Local chain structure and local environment play an important role in the
dynamics of polymer chains in miscible blends. In general, the friction
coefficients that describe the segmental dynamics of the two components in a
blend differ from each other and from those of the pure melts. In this work, we
investigate polymer blend dynamics with Monte Carlo simulations of a
generalized bond-fluctuation model, where differences in the interaction
energies between non-bonded nearest neighbors distinguish the two components of
a blend. Simulations employing only local moves and respecting a non-bond
crossing condition were carried out for blends with a range of compositions,
densities, and chain lengths. The blends investigated here have long-chain
dynamics in the crossover region between Rouse and entangled behavior. In order
to investigate the scaling of the self-diffusion coefficients, characteristic
chain lengths are calculated from the packing length of the
chains. These are combined with a local mobility determined from the
acceptance rate and the effective bond length to yield characteristic
self-diffusion coefficients . We find that the
data for both melts and blends collapse onto a common line in a graph of
reduced diffusion coefficients as a function of reduced chain
length . The composition dependence of dynamic properties is
investigated in detail for melts and blends with chains of length twenty at
three different densities. For these blends, we calculate friction coefficients
from the local mobilities and consider their composition and pressure
dependence. The friction coefficients determined in this way show many of the
characteristics observed in experiments on miscible blends.Comment: 12 pages, 13 figures, editorial change
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