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

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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