1,721,024 research outputs found
HOOVER NPT DYNAMICS FOR SYSTEMS VARYING IN SHAPE AND SIZE
No full textIn this paper we write down equations of motion (following the approach pioneered by Hoover) for an exact isothermal-isobaric molecular dynamics simulation, and we extend them to multiple thermostating rates, to a shape-varying cell and to molecular systems, coherently with the previous 'extended system method'. An integration scheme is proposed together with a numerical illustration of the method
Ionic conduction in non-uniform nanopores and DNA translocation: a Nernst–Planck–Jacobs one-dimensional description
No full textThe conduction of an electrolyte solution in the presence of a DNA intruder in a synthetic charged pore is studied by theoretical means. The pore conductivity is controlled by two competing mechanisms: the steric effect of the DNA decreases the current and the extra-surface charges determine an increase in the number of charge carriers that increase the current. By using a Nernst–Planck description of the electrolyte and a one-dimensional advection-diffusion equation similar to the Jacobs–Zwanzig method, we obtain the characteristic curve within the local electroneutrality approximation. Such an information allows predicting the variation of the conductance caused by the DNA intruder and determining the current blockage/enhancement phase diagram
Weighted density Lattice Boltzmann approach to fluids under confinement
No full textThe Enskog-like kinetic approach, recently introduced by us to study strongly inhomogeneous fluids, is reconsidered in order to improve the description of the transport coefficients. The approach is based on a separation of the interaction between hydrodynamic and non-hydrodynamic parts. The latter is treated within a simple relaxation approximation. We show that, by considering the non-hydrodynamic part via a weighted density approximation, we obtain a better prediction of the transport coefficients. By virtue of the simplicity of the kinetic equation we are able to solve numerically the phase space distribution in the presence of inhomogeneities, such as confining surfaces, via a Lattice Boltzmann method. Analytical estimates of the importance of these corrections to the transport coefficients in bulk conditions is provided. Poiseuille flow of the hard-sphere fluid confined between two parallel smooth walls is studied and their pore-averaged properties are determined
Electro-osmotic flow in coated nanocapillaries: a theoretical investigation
No full textMotivated by recent experiments, we present a theoretical investigation of how the electro-osmotic flow occurring in a capillary is modified when its charged surfaces are coated with charged polymers. The theoretical treatment is based on a three-dimensional model consisting of a ternary fluid-mixture, representing the solvent and two species for the ions, confined between two parallel charged plates decorated with a fixed array of scatterers representing the polymer coating. The electro-osmotic flow, generated by a constant electric field applied in a direction parallel to the plates, is studied numerically by means of Lattice Boltzmann simulations. In order to gain further understanding we performed a simple theoretical analysis by extending the Stokes-Smoluchowski equation to take into account the porosity induced by the polymers in the region adjacent to the walls. We discuss the nature of the velocity profiles by focusing on the competing effects of the polymer charges and the frictional forces they exert. We show evidence of the flow reduction and of the flow inversion phenomenon when the polymer charge is opposite to the surface charge. By using the density of polymers and the surface charge as control variables, we propose a phase diagram that discriminates the direct and the reversed flow regimes and determines their dependence on the ionic concentration
BEYOND THE DYNAMIC DENSITY FUNCTIONAL THEORY: THE ROLE OF INERTIA.
No full textWe discuss the recent attempts to generalize dynamical density functional (DDF) theory to situations where the momentum and energy transport, not necessarily associated with mass diffusion, play a role. We consider an assembly of particles described by inertial dynamics and subjected to the influence of a heat-bath. By means of a time multiple timescale analysis we derive the evolution equation for the noise-averaged density field. Remarkably, for large values of the friction parameter and/or the mass of the particles we obtain the same governing equation of DDF, and in addition we are able to compute higher-order corrections
Dynamic density functional theory versus Kinetic theory of simple fluids
No full textBy combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as their hydrodynamic behavior. We focus on the evolution of the one-particle phase space distribution, rather than on the evolution of the average particle density which features in dynamic density functional theory. The resulting equation can be studied in two different physical limits: diffusive dynamics, typical of colloidal fluids without hydrodynamic interaction where particles are subject to overdamped motion resulting from coupling with a solvent at rest, and inertial dynamics, typical of molecular fluids. Finally, we propose an algorithm to solve numerically and efficiently the resulting kinetic equation by employing a discretization procedure analogous to the one used in the lattice Boltzmann method
Electro-osmotic flows under nanoconfinement: a self-consistent approach
No full textAbstract – We introduce a theoretical and numerical method to investigate the properties of electro-osmotic flows under conditions of extreme confinement. The present approach, aiming to provide a simple modeling of electrolyte solutions described as ternary mixtures, which comprises two ionic species and a third uncharged component, is an extension of our recent work on binary neutral mixtures. The approach, which combines elements of kinetic theory, density functional theory with Lattice-Boltzmann algorithms, is microscopic and self-consistent and does not require the use of constitutive equations to determine the fluxes. Numerical solutions are obtained by solving the resulting coupled equations for the one-particle phase-space distributions of the species by means of a Lattice-Boltzmann discretization procedure. Results are given for the microscopic density and velocity profiles and for the volumetric and charge flow
Effective Electrodiffusion equation for non uniform nanochannels
No full textWe derive a one dimensional formulation of the Planck-Nernst-Poisson equation to describe the dynamics of of a symmetric binary electrolyte in channels whose section is of nanometric section and varies along the axial direction. The approach is in the spirit of the Fick-Jacobs di fusion equation and leads to a system of coupled equations for the partial densities which depends on the charge sitting at the walls in a non trivial fashion. We consider two kinds of non uniformities, those due to the spatial variation of charge distribution and those due to the shape variation of the pore and report one and three-dimensional solutions of the electrokinetic equations
Going Beyond Counting First Authors in Author Co-citation Analysis
Full text linkThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
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