8,128 research outputs found
Improved analytic longitudinal response analysis for axisymmetric launch vehicles. Volume I - Linear analytic model
Improved analytic longitudinal response analysis for axisymmetric launch vehicles - linear mode
Asymptotic decay of pair correlations in a Yukawa fluid
We analyse the asymptotic decay of the total correlation
function, , for a fluid composed of particles interacting via a (point)
Yukawa pair potential. Such a potential provides a simple model for dusty
plasmas. The asymptotic decay is determined by the poles of the liquid
structure factor in the complex plane. We use the hypernetted-chain closure to
the Ornstein-Zernike equation to determine the line in the phase diagram,
well-removed from the freezing transition line, where crossover occurs in the
ultimate decay of , from monotonic to damped oscillatory. We show: i)
crossover takes place via the same mechanism (coalescence of imaginary poles)
as in the classical one-component plasma and in other models of Coulomb fluids
and ii) leading-order pole contributions provide an accurate description of
at intermediate distances as well as at long range.Comment: 5 pages, 3 figure
Solvent fluctuations around solvophobic, solvophilic and patchy nanostructures and the accompanying solvent mediated interactions
Using classical density functional theory (DFT) we calculate the density
profile and local compressibility of a
simple liquid solvent in which a pair of blocks with (microscopic) rectangular
cross-section are immersed. We consider blocks that are solvophobic,
solvophilic and also ones that have both solvophobic and solvophilic patches.
Large values of correspond to regions in space where the
liquid density is fluctuating most strongly. We seek to elucidate how enhanced
density fluctuations correlate with the solvent mediated force between the
blocks, as the distance between the blocks and the chemical potential of the
liquid reservoir vary. For sufficiently solvophobic blocks, at small block
separations and small deviations from bulk gas-liquid coexistence, we observe a
strongly attractive (near constant) force, stemming from capillary evaporation
to form a low density gas-like intrusion between the blocks. The accompanying
exhibits structure which reflects the incipient gas-liquid
interfaces that develop. We argue that our model system provides a means to
understanding the basic physics of solvent mediated interactions between
nanostructures, and between objects such as proteins in water, that possess
hydrophobic and hydrophilic patches.Comment: 19 pages, 21 figure
Relationship between Local Molecular Field Theory and Density Functional Theory for non-uniform liquids
The Local Molecular Field Theory (LMF) developed by Weeks and co-workers has
proved successful for treating the structure and thermodynamics of a variety of
non-uniform liquids. By reformulating LMF in terms of one-body direct
correlation functions we recast the theory in the framework of classical
Density Functional Theory (DFT). We show that the general LMF equation for the
effective reference potential phi_R follows directly from the standard
mean-field DFT treatment of attractive interatomic forces. Using an accurate
(Fundamental Measures) DFT for the non-uniform hard-sphere reference fluid we
determine phi_R for a hard-core Yukawa liquid adsorbed at a planar hard wall.
In the approach to bulk liquid-gas coexistence we find the effective potentials
exhibit rich structure that can include damped oscillations at large distances
from the wall as well as the repulsive hump near the wall required to generate
the low density 'gas' layer characteristic of complete drying. We argue that it
would be difficult to obtain the same level of detail from other (non DFT
based) implementations of LMF. LMF emphasizes the importance of making an
intelligent division of the interatomic pair potential of the full system into
a reference part and a remainder that can be treated in mean-field
approximation. We investigate different divisions for an exactly solvable one-
dimensional model where the pair potential has a hard-core plus a linear
attractive tail. Results for the structure factor and the equation of state of
the uniform fluid show that including a significant portion of the attraction
in the reference system can be much more accurate than treating the full
attractive tail in mean-field approximation. We discuss further aspects of the
relationship between LMF and DFT.Comment: 35 pages, 10 Fig
Mean-field dynamical density functional theory
We examine the out-of-equilibrium dynamical evolution of density profiles of
ultrasoft particles under time-varying external confining potentials in three
spatial dimensions. The theoretical formalism employed is the dynamical density
functional theory (DDFT) of Marini Bettolo Marconi and Tarazona [J. Chem. Phys.
{\bf 110}, 8032 (1999)], supplied by an equilibrium excess free energy
functional that is essentially exact. We complement our theoretical analysis by
carrying out extensive Brownian Dynamics simulations. We find excellent
agreement between theory and simulations for the whole time evolution of
density profiles, demonstrating thereby the validity of the DDFT when an
accurate equilibrium free energy functional is employed.Comment: 8 pagers, 4 figure
Phase behavior of a fluid with competing attractive and repulsive interactions
Fluids in which the interparticle potential has a hard core, is attractive at
moderate separations, and repulsive at greater separations are known to exhibit
novel phase behavior, including stable inhomogeneous phases. Here we report a
joint simulation and theoretical study of such a fluid, focusing on the
relationship between the liquid-vapor transition line and any new phases. The
phase diagram is studied as a function of the amplitude of the attraction for a
certain fixed amplitude of the long ranged repulsion. We find that the effect
of the repulsion is to substitute the liquid-vapor critical point and a portion
of the associated liquid-vapor transition line, by two first order transitions.
One of these transitions separates the vapor from a fluid of spherical
liquidlike clusters; the other separates the liquid from a fluid of spherical
voids. At low temperature, the two transition lines intersect one another and a
vapor-liquid transition line at a triple point. While most integral equation
theories are unable to describe the new phase transitions, the Percus Yevick
approximation does succeed in capturing the vapor-cluster transition, as well
as aspects of the structure of the cluster fluid, in reasonable agreement with
the simulation results.Comment: 15 pages, 20 figure
The standard mean-field treatment of inter-particle attraction in classical DFT is better than one might expect
In classical density functional theory (DFT) the part of the Helmholtz free
energy functional arising from attractive inter-particle interactions is often
treated in a mean-field or van der Waals approximation. On the face of it, this
is a somewhat crude treatment as the resulting functional generates the simple
random phase approximation (RPA) for the bulk fluid pair direct correlation
function. We explain why using standard mean-field DFT to describe
inhomogeneous fluid structure and thermodynamics is more accurate than one
might expect based on this observation. By considering the pair correlation
function and structure factor of a one-dimensional model fluid,
for which exact results are available, we show that the mean-field DFT,
employed within the test-particle procedure, yields results much superior to
those from the RPA closure of the bulk Ornstein-Zernike equation. We argue that
one should not judge the quality of a DFT based solely on the approximation it
generates for the bulk pair direct correlation function.Comment: 9 pages, 3 figure
Structure, phase behavior and inhomogeneous fluid properties of binary dendrimer mixtures
The effective pair potentials between different kinds of dendrimers in
solution can be well approximated by appropriate Gaussian functions. We find
that in binary dendrimer mixtures the range and strength of the effective
interactions depend strongly upon the specific dendrimer architecture. We
consider two different types of dendrimer mixtures, employing the Gaussian
effective pair potentials, to determine the bulk fluid structure and phase
behavior. Using a simple mean field density functional theory (DFT) we find
good agreement between theory and simulation results for the bulk fluid
structure. Depending on the mixture, we find bulk fluid-fluid phase separation
(macro-phase separation) or micro-phase separation, i.e., a transition to a
state characterized by undamped periodic concentration fluctuations. We also
determine the inhomogeneous fluid structure for confinement in spherical
cavities. Again, we find good agreement between the DFT and simulation results.
For the dendrimer mixture exhibiting micro-phase separation, we observe rather
striking pattern formation under confinement.Comment: 8 pages, 10 figure
Dynamical density functional theory for dense atomic liquids
Starting from Newton's equations of motion, we derive a dynamical density
functional theory (DDFT) applicable to atomic liquids. The theory has the
feature that it requires as input the Helmholtz free energy functional from
equilibrium density functional theory. This means that, given a reliable
equilibrium free energy functional, the correct equilibrium fluid density
profile is guaranteed. We show that when the isothermal compressibility is
small, the DDFT generates the correct value for the speed of sound in a dense
liquid. We also interpret the theory as a dynamical equation for a coarse
grained fluid density and show that the theory can be used (making further
approximations) to derive the standard mode coupling theory that is used to
describe the glass transition. The present theory should provide a useful
starting point for describing the dynamics of inhomogeneous atomic fluids.Comment: 14 pages, accepted for publication in J. Phys.: Condens. Matte
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