Julien Morthomas

Thermophoresis at a charged surface: the role of hydrodynamic slip

By matching boundary layer hydrodynamics with slippage to the force-free flow at larger distances, we obtain the thermophoretic mobility of charged particles as a function of the Navier slip length b. A moderate value of b augments Ruckensteins result by a term 2b/λ, where λ is the Debye length. If b exceeds the particle size a, the enhancement coefficient a/λ is independent of b but proportional to the particle size. Similar effects occur for transport driven by a salinity gradient or by an electric field.

Thermoelectric effect on charged colloids in the Hückel limit

We study the thermophoretic coefficient DT of a charged colloid. The non-uniform electrolyte is characterized in terms of densities and diffusion currents of mobile ions. The hydrodynamic treatment in the vicinity of a solute particle relies on the Hückel approximation, which is valid for particles smaller than the Debye length, a ≪

A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress.

\lambda

Crystallization of finite-extensible nonlinear elastic Lennard-Jones coarse-grained polymers

. To leading order in the parameter a/

In situ investigation of MgO nanocube deformation at room temperature

\lambda

Hydrodynamic attraction of immobile particles due to interfacial forces

, we find that the coefficient DT consists of two contributions, a dielectrophoretic term proportional to the permittivity derivative d

Formation of carbon Cottrell atmospheres and their effect on the stress field around an edge dislocation

\varepsilon

Molecular dynamics simulations of amorphous silica surface properties with truncated Coulomb interactions

/dT , and a Seebeck term, i.e., the macroscopic electric field induced by the thermal gradient in the electrolyte solution. Depending on the particle valency, these terms may take opposite signs, and their temperature dependence may result in a change of sign of thermophoresis, as observed in several recent experiments.

Elasticity and strength of silica aerogels: A molecular dynamics study on large volumes

A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ∼3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.

Stability of nanocrystalline Ni-based alloys: coupling Monte Carlo and molecular dynamics simulations

The ability of a simple coarse-grained finite-extensible nonlinear elastic (FENE) Lennard-Jones (LJ) polymer model to be crystallized is investigated by molecular dynamics simulations. The optimal FENE Lennard-Jones parameter combinations (ratio between FENE and LJ equilibrium distances) and the optimal lattice parameters are calculated for five different perfect crystallite structures: simple tetragonal, body-centered tetragonal, body-centered orthorhombic, hexagonal primitive, and hexagonal close packed. It was found that the most energetically favorable structure is the body-centered orthorhombic. Starting with an equilibrated polymer liquid and with the optimal parameters found for the body-centered orthorhombic, an isothermal treatment led to the formation of large lamellar crystallites with a typical chain topology: folded, loop, and tie chains, and with a crystallinity of about 60%-70%, similar to real semicrystalline polymers. This simple coarse-grained Lennard-Jones model provides a qualitative tool to study semicrystalline microstructures for polymers.