Search results for "Statics"
showing 10 items of 141 documents
Mesoscopic Simulations of Polyelectrolyte Electrophoresis in Nanochannels
2011
We present the results of mesoscopic dissipative particle dynamics (DPD) simulations of coupled electrohydrodynamic phenomena on the micro- and nanoscale. The effects of electroosmotic flow and slippage combined with polyelectrolyte electrophoresis are investigated in detail, taking full account of hydrodynamic and electrostatic interactions. Our numerical results are in excellent agreement with analytical calculations.
Adatom Island Diffusion on Metal Fcc(100) Surfaces
2001
We study the energetics and atomic mechanisms of diffusion of adatom islands on fcc(100) metal surfaces. For small islands, we perform detailed microscopic calculations using semi-empirical embedded-atom model and glue potentials in the case of Cu and Al, respectively. Combining systematic saddle-point search methods and molecular statics simulations allows us to find all the relevant transition paths for island motion. In particular, we demonstrate that there are novel many-body mechanisms such as internal row shearing which can, in some cases, control the island dynamics. Next, we show how using the master equation formalism, diffusion coefficients for small islands up to about five atoms…
How to apply the Kirkwood–Buff theory to individual species in salt solutions
2013
It is generally assumed that the Kirkwood–Buff (KB) theory cannot be applied to anions and cations individually in a solution, as one cannot simulate this system in an open ensemble due to the electroneutrality constraint. By applying our recently derived KB theory for closed systems, we show that one does have access to single-ion properties in Molecular Dynamics. Our findings are supported by simulations for a model of a salt solution in which particles interact with WCA potentials, as well as for the NaCl/water system using the Particle Mesh Ewald technique for electrostatics.
Optimal Population Growth as an Endogenous Discounting Problem: The Ramsey Case
2018
International audience; This paper revisits the optimal population size problem in a continuous time Ramsey setting with costly child rearing and both intergenerational and intertemporal altruism. The social welfare functions considered range from the Millian to the Benthamite. When population growth is endogenized, the associated optimal control problem involves an endogenous effective discount rate depending on past and current population growth rates, which makes preferences intertemporally dependent. We tackle this problem by using an appropriate maximum principle. Then we study the stationary solutions (balanced growth paths) and show the existence of two admissible solutions except in…
C-S-H/solution interface: Experimental and Monte Carlo studies
2010
International audience; The surface charge density of C-S-H particles appears to be one of the key parameters for predicting the cohesion strength, understanding the ion retention, the pollutant leakage, and admixture adsorption in hydrated cement pastes. This paper presents a Monte Carlo simulation of the surface-ions interactions that permits the prediction of surface charge density (σ), electrokinetic potential (ζ) and ions adsorption of mineral surfaces in equilibrium with a given electrolyte solution. Simulated results are compared to experimental data obtained by titration, electrokinetic potential measurements and ions uptake in the case of C-S-H suspensions. An excellent agreement i…
Laser Assisted Dirac Electron in a Magnetized Annulus
2021
We study the behaviour of a charge bound on a graphene annulus under the assumption that the particle can be treated as a massless Dirac electron. The eigenstates and relative energy are found in closed analytical form. Subsequently, we consider a large annulus with radius ρ∈[5000,10,000]a0 in the presence of a static magnetic field orthogonal to its plane and again the eigenstates and eigenenergies of the Dirac electron are found in both analytical and numerical form. The possibility of designing filiform currents by controlling the orbital angular momentum and the magnetic field is shown. The currents can be of interest in optoelectronic devices that are controlled by electromagnetic radi…
Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach
2013
The cooperative effects of hydrogen bonding in small water clus- ters (H2O)n (n = 3-6) have been studied by using the partition of the electronic energy in accordance with the interact- ing quantum atoms (IQA) approach. The IQA energy splitting is comple- mented by a topological analysis of the electron density (1(r)) compliant with the quantum theory of atoms-in-mole- cules (QTAIM) and the calculation of electrostatic interactions by using one- and two-electron integrals, thereby avoiding convergence issues inherent to a multipolar expansion. The results show that the cooperative effects of hy- drogen bonding in small water clusters arise from a compromise between: 1) the deformation energ…
Ettringite surface chemistry: Interplay of electrostatic and ion specificity
2011
International audience; This paper presents a detailed experimental study combined with Monte Carlo (MC) simulations within the primitive model of the physical chemistry at the ettringite-water interface over a wide range of pH and bulk conditions for which ettringite exists thanks to its solubility in aqueous solutions. Ettringite, which is an important phase in hydrated cement-based systems, bears a permanent and positive structural charge. In contrast with previous studies, electrokinetic measurements together with the careful chemical analysis of the equilibrium solutions of the dispersions have brought strong support to designate sulfate as being the ion determining the potential. Simu…
Electrophoresis of colloidal dispersions in the low-salt regime
2007
We study the electrophoretic mobility of spherical charged colloids in a low-salt suspension as a function of the colloidal concentration. Using an effective particle charge and a reduced screening parameter, we map the data for systems with different particle charges and sizes, including numerical simulation data with full electrostatics and hydrodynamics and experimental data for latex dispersions, on a single master curve. We observe two different volume fraction-dependent regimes for the electrophoretic mobility that can be explained in terms of the static properties of the ionic double layer.
Microwave harmonic emission in MgB2 superconductor: Comparison with YBA2CU3O7
2006
We report results of microwave second-harmonic generation in ceramic samples of MgB2, prepared by different methods. The SH signal has been investigated as a function of the temperature and the static magnetic field. The results are discussed in the framework of models reported in the literature. We show that the peculiarities of the SH signal are related to the specific properties of the sample. A comparison with the results obtained in ceramic and crystalline YBa2Cu3O7 shows that the second-harmonic emission in MgB2 is weaker than that observed in ceramic YBa2CuO7. (c) 2006 Wiley Periodicals, Inc.