Three dimensional global modeling of atmospheric CO2

A model was developed to study the prospects of extracting information on carbon dioxide sources and sinks from observed CO2 variations. The approach uses a three dimensional global transport model, based on winds from a 3-D general circulation model (GCM), to advect CO2 noninteractively, i.e., as a tracer, with specified sources and sinks of CO2 at the surface. The 3-D model employed is identified and biosphere, ocean and fossil fuel sources and sinks are discussed. Some preliminary model results are presented

Anomalous structural and mechanical properties of solids confined in quasi one dimensional strips

We show using computer simulations and mean field theory that a system of particles in two dimensions, when confined laterally by a pair of parallel hard walls within a quasi one dimensional channel, possesses several anomalous structural and mechanical properties not observed in the bulk. Depending on the density $\rho$ and the distance between the walls $L_y$, the system shows structural characteristics analogous to a weakly modulated liquid, a strongly modulated smectic, a triangular solid or a buckled phase. At fixed $\rho$, a change in $L_y$ leads to many reentrant discontinuous transitions involving changes in the number of layers parallel to the confining walls depending crucially on the commensurability of inter-layer spacing with $L_y$. The solid shows resistance to elongation but not to shear. When strained beyond the elastic limit it fails undergoing plastic deformation but surprisingly, as the strain is reversed, the material recovers completely and returns to its original undeformed state. We obtain the phase diagram from mean field theory and finite size simulations and discuss the effect of fluctuations.Comment: 14 pages, 13 figures; revised version, accepted in J. Chem. Phy

Dielectric response of a polar fluid trapped in a spherical nanocavity

We present extensive Molecular Dynamics simulation results for the structure, static and dynamical response of a droplet of 1000 soft spheres carrying extended dipoles and confined to spherical cavities of radii $R=2.5$, 3, and 4 nm embedded in a dielectric continuum of permittivity $\epsilon' \geq 1$. The polarisation of the external medium by the charge distribution inside the cavity is accounted for by appropriate image charges. We focus on the influence of the external permittivity $\epsilon'$ on the static and dynamic properties of the confined fluid. The density profile and local orientational order parameter of the dipoles turn out to be remarkably insensitive to $\epsilon'$. Permittivity profiles $\epsilon(r)$ inside the spherical cavity are calculated from a generalised Kirkwood formula. These profiles oscillate in phase with the density profiles and go to a ``bulk'' value $\epsilon_b$ away from the confining surface; $\epsilon_b$ is only weakly dependent on $\epsilon'$, except for $\epsilon' = 1$ (vacuum), and is strongly reduced compared to the permittivity of a uniform (bulk) fluid under comparable thermodynamic conditions. The dynamic relaxation of the total dipole moment of the sample is found to be strongly dependent on $\epsilon'$, and to exhibit oscillatory behaviour when $\epsilon'=1$; the relaxation is an order of magnitude faster than in the bulk. The complex frequency-dependent permittivity $\epsilon(\omega)$ is sensitive to $\epsilon'$ at low frequencies, and the zero frequency limit $\epsilon(\omega=0)$ is systematically lower than the ``bulk'' value $\epsilon_b$ of the static primitivity.Comment: 12 pages including 17 figure

Solution of the Percus-Yevick equation for hard discs

We solve the Percus-Yevick equation in two dimensions by reducing it to a set of simple integral equations. We numerically obtain both the pair correlation function and the equation of state for a hard disc fluid and find good agreement with available Monte-Carlo calculations. The present method of resolution may be generalized to any even dimension.Comment: 9 pages, 3 figure

Analytical Rescaling of Polymer Dynamics from Mesoscale Simulations

We present a theoretical approach to scale the artificially fast dynamics of simulated coarse-grained polymer liquids down to its realistic value. As coarse-graining affects entropy and dissipation, two factors enter the rescaling: inclusion of intramolecular vibrational degrees of freedom, and rescaling of the friction coefficient. Because our approach is analytical, it is general and transferable. Translational and rotational diffusion of unentangled and entangled polyethylene melts, predicted from mesoscale simulations of coarse-grained polymer melts using our rescaling procedure, are in quantitative agreement with united atom simulations and with experiments.Comment: 6 pages, 2 figures, 2 table

Percolation-to-hopping crossover in conductor-insulator composites

Here, we show that the conductivity of conductor-insulator composites in which electrons can tunnel from each conducting particle to all others may display both percolation and tunneling (i.e. hopping) regimes depending on few characteristics of the composite. Specifically, we find that the relevant parameters that give rise to one regime or the other are $D/\xi$ (where $D$ is the size of the conducting particles and $\xi$ is the tunneling length) and the specific composite microstructure. For large values of $D/\xi$, percolation arises when the composite microstructure can be modeled as a regular lattice that is fractionally occupied by conducting particle, while the tunneling regime is always obtained for equilibrium distributions of conducting particles in a continuum insulating matrix. As $D/\xi$ decreases the percolating behavior of the conductivity of lattice-like composites gradually crosses over to the tunneling-like regime characterizing particle dispersions in the continuum. For $D/\xi$ values lower than $D/\xi\simeq 5$ the conductivity has tunneling-like behavior independent of the specific microstructure of the composite.Comment: 8 pages, 5 figure

Design considerations for large space electric power systems

As power levels of spacecraft rise to the 50 to 100 kW range, it becomes apparent that low voltage (28 V) dc power distribution and management systems will not operate efficiently at these higher power levels. The concept of transforming a solar array voltage at 150 V dc into a 1000 V ac distribution system operating at 20 kHz is examined. The transformation is accomplished with series-resonant inverter by using a rotary transformer to isolate the solar array from the spacecraft. The power can then be distributed in any desired method such as three phase delta to delta. The distribution voltage can be easily transformed to any desired load voltage and operating frequency. The reasons for the voltage limitations on the solar array due to plasma interactions and the many advantages of a high voltage, high frequency at distribution system are discussed

Phase behaviour of a symmetrical binary fluid mixture

We have investigated the phase behaviour of a symmetrical binary fluid mixture for the situation where the chemical potentials $\mu_1$ and $\mu_2$ of the two species differ. Attention is focused on the set of interparticle interaction strengths for which, when $\mu_1=\mu_2$, the phase diagram exhibits both a liquid-vapor critical point and a tricritical point. The corresponding phase behaviour for the case $\mu_1\ne\mu_2$ is investigated via integral-equation theory calculations within the mean spherical approximation (MSA), and grand canonical Monte Carlo (GCMC) simulations. We find that two possible subtypes of phase behaviour can occur, these being distinguished by the relationship between the critical lines in the full phase diagram in the space of temperature, density, and concentration. We present the detailed form of the phase diagram for both subtypes and compare with the results from GCMC simulations, finding good overall agreement. The scenario via which one subtype evolves into the other, is also studied, revealing interesting features.Comment: 22 pages, 13 figure

Mapping a Homopolymer onto a Model Fluid

We describe a linear homopolymer using a Grand Canonical ensemble formalism, a statistical representation that is very convenient for formal manipulations. We investigate the properties of a system where only next neighbor interactions and an external, confining, field are present, and then show how a general pair interaction can be introduced perturbatively, making use of a Mayer expansion. Through a diagrammatic analysis, we shall show how constitutive equations derived for the polymeric system are equivalent to the Ornstein-Zernike and P.Y. equations for a simple fluid, and find the implications of such a mapping for the simple situation of Van der Waals mean field model for the fluid.Comment: 12 pages, 3 figure