33 research outputs found
Kinetics of Particles Adsorption Processes Driven by Diffusion
The kinetics of the deposition of colloidal particles onto a solid surface is
analytically studied. We take into account both the diffusion of particles from
the bulk as well as the geometrical aspects of the layer of adsorbed particles.
We derive the first kinetic equation for the coverage of the surface (a
generalized Langmuir equation) whose predictions are in agreement with recent
simulation results where diffusion of particles from the bulk is explicitly
considered.Comment: 4 page
Histogram Reweighting Method for Dynamic Properties
The histogram reweighting technique, widely used to analyze Monte Carlo data,
is shown to be applicable to dynamic properties obtained from Molecular
Dynamics simulations. The theory presented here is based on the fact that the
correlation functions in systems in thermodynamic equilibrium are averages over
initial conditions of functions of the trajectory of the system in phase-space,
the latter depending on the volume, the total number of particles and the
classical Hamiltonian. Thus, the well-known histogram reweighting method can
almost straightforwardly be applied to reconstruct the probability distribution
of initial states at different thermodynamic conditions, without extra
computational effort. Correlation functions and transport coefficients are
obtained with this method from few simulation data sets.Comment: 4 pages, 3 figure
Particle-Based Mesoscale Hydrodynamic Techniques
Dissipative particle dynamics (DPD) and multi-particle collision (MPC)
dynamics are powerful tools to study mesoscale hydrodynamic phenomena
accompanied by thermal fluctuations. To understand the advantages of these
types of mesoscale simulation techniques in more detail, we propose new two
methods, which are intermediate between DPD and MPC -- DPD with a multibody
thermostat (DPD-MT), and MPC-Langevin dynamics (MPC-LD). The key features are
applying a Langevin thermostat to the relative velocities of pairs of particles
or multi-particle collisions, and whether or not to employ collision cells. The
viscosity of MPC-LD is derived analytically, in very good agreement with the
results of numerical simulations.Comment: 7 pages, 2 figures, 1 tabl
Dissipative Particle Dynamics with Energy Conservation
The stochastic differential equations for a model of dissipative particle
dynamics with both total energy and total momentum conservation in the
particle-particle interactions are presented. The corresponding Fokker-Planck
equation for the evolution of the probability distribution for the system is
deduced together with the corresponding fluctuation-dissipation theorems
ensuring that the ab initio chosen equilibrium probability distribution for the
relevant variables is a stationary solution. When energy conservation is
included, the system can sustain temperature gradients and heat flow can be
modeled.Comment: 7 pages, submitted to Europhys. Let
Dynamic and transport properties of dissipative particle dynamics with energy conservation
Analysis of polymer adsorption onto colloidal particles
The structure of the layer formed after polymer adsorption onto a spherical particle is numerically studied by means of the application of the Single-Chain Mean-Field theory. We have determined several overall layer properties including the monomer volume fraction profiles, the layer thickness, adsorbances related to loops and to tails, as well as the variation of the crossover distance between loops and tails for different particle radii and fixed polymer length. When the radius of the sphere is small enough to affect the loop layer, one enters a single-adsorbed-chain regime, characterized by a critical sphere radius. In this regime, structural changes in the adsorbed layer arise. For such small sphere, the loop layer is confined to a region whose thickness is of the order of the radius of the adsorbing sphere, and two long tails dominate the outer layer and the adsorbance due to tails dominates that due to loops. An analysis of the structure of the outer tail layer for this small sphere case is also presented
The role of molecular interactions in the change of sign of the Soret coefficient
The change of sign with composition in aqueous mixtures of
associating fluids is analyzed by means of molecular-dynamics
simulations. The results obtained are in quantitative agreement
with the experimental data in water-ethanol and water-methanol
solutions, which exhibit the mentioned change of sign. A
subsequent theoretical analysis is addressed to establish a
relationship between the dependence of the Soret coefficient with
composition with the existence of large inter-species
interactions. Although the change of sign of the Soret
coefficient with composition is not only due to the so-called
chemical contribution analyzed here, we discuss the role that
these interactions play in such a change of sign
Equilibrium interaction between adsorbed polymer layers
We discuss the force between two surfaces coated with adsorbed polymer
layers in thermodynamic equilibrium with a polymer solution.
We use a mean-field theory
that explicitly takes into account the loops and tails structure of the
adsorbed polymer layers.
The force has a non-monotonic variation with distance: it is attractive at
short distances where
the loops dominate and where bridging is important and it is repulsive at
large distances where the tails
dominate
Interaction between Two Adsorbing Plates : The Effect of Polymer Chain Ends
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