Stochastic model for the dynamics of interacting Brownian particles

Using the scheme of mesoscopic nonequilibrium thermodynamics, we construct the one- and two- particle Fokker-Planck equations for a system of interacting Brownian particles. By means of these equations we derive the corresponding balance equations. We obtain expressions for the heat flux and the pressure tensor which enable one to describe the kinetic and potential energy interchange of the particles with the heat bath. Through the momentum balance we analyze in particular the diffusion regime to obtain the collective diffusion coefficient in terms of the hydrodynamic and the effective forces acting on the Brownian particles.Comment: latex fil

Crystal structure of sinhalite MgAlBO4 under high pressure

This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/jp512131eWe report on high-pressure angle-dispersive X-ray diffraction data up to 27 GPa for natural MgAlBO4 sinhalite mineral and ab initio total energy calculations. The experimental bulk modulus of sinhalite is B-0 = 171(3) GPa with a first-pressure derivative of B-0' = 4.2(3). A comparison with other olivine-type compounds shows that the value for B0 is 27% larger than that of Mg2SiO4 forsterite and 29% smaller than that of Al2BeO4 chrysoberyl. These differences are interpreted, on the basis of our ab initio calculations, in terms of the relative incompressibility of Al-O bonds in AlO6 octahedra (with a calculated bulk modulus of 250(1) GPa) as compared to Mg-O bonds in MgO6 octahedra (with a calculated bulk modulus of 130(1) GPa). The spatial cation distribution in the Pbnm orthorhombic unit cell and different polyhedral compressibilities entails a strong anisotropic compression comparable to that of forsterite. The axial compressibilities are 1.06(2) x 10(-3), 2.17(2) x 10(-3), and 1.30(3) x 10(-3) GPa(-1) for a, b, and c axes, respectively. The crystal chemistry of sinhalite under compression is compared to that of other olivine-like compounds. Compressibility trends and possible high-pressure phases are discussed.This study was supported by the Spanish government MEC under Grants No: MAT2010-21270-C04-01/03/04, MAT2013-46649-C4-1/2/3-P, and CTQ2009-14596-C02-01, by the Comunidad de Madrid and European Social Fund (S2009/PPQ1551 4161893), by MALTA Consolider Ingenio 2010 project (CSD2007-00045), and by Generalitat Valenciana (GVA-ACOMP-2013-1012 and GVA-ACOMP-2014-243). Experiments were performed at MSPD beamline at ALBA Synchrotron Light Facility with the collaboration of ALBA staff A.M. and P.R-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster. J.A.S. acknowledges financial support through the Juan de la Cierva fellowship. We are particularly grateful to Angel Vegas for stimulating discussions and critical reading of this manuscript.Santamaría Pérez, D.; Errandonea, D.; Gomis, O.; Sans Tresserras, JÁ.; Pereira, ALJ.; Manjón Herrera, FJ.; Popescu, C.... (2015). Crystal structure of sinhalite MgAlBO4 under high pressure. Journal of Physical Chemistry C. 119(12):6777-6784. https://doi.org/10.1021/jp512131eS677767841191

Temperature dependence of the ionic conductivity in Li_(3x)La_(2/3-x)TiO_(3): arrhenius versus non-Arrhenius

We report on the temperature dependence of the ionic conductivity at low temperatures in the crystalline lithium ionic conductor Li_(0.18)La_(0.61)TiO_(3). Time domain measurements of the electric modulus have been performed to investigate ion dynamics in the frequency range 1025 – 102 Hz and for conductivity values in the range 10214 – 1028 S/cm. Ionic conductivity shows an Arrhenius temperature dependence below 300 K and down to 120 K, in contrast to the non-Arrhenius behavior found at higher temperatures, demonstrating that the temperature dependence of ionic conductivity in Li_(0.18)La_(0.61)TiO_(3) cannot be described by a Vogel–Fulcher–Tamman law

Lithium Aluminates on a Molecular Titanium Oxide

Lithium aluminates Li­[Al­(O-2,6-Me₂C₆H₃)­R′₃] (R′ = Et, Ph) react with the μ₃-alkylidyne oxoderivative ligands [{Ti­(η⁵-C₅Me₅)­(μ-O)}₃(μ₃-CR)] [R = H (<b>1</b>), Me (<b>2</b>)] to afford the aluminum–lithium–titanium cubane complexes [{R′₃Al­(μ-O-2,6-Me₂C₆H₃)­Li}­(μ_<i>3</i>-O)₃{Ti­(η⁵-C₅Me₅)}₃(μ₃-CR)] [R = H, R′ = Et (<b>5</b>), Ph (<b>7</b>); R = Me, R′ = Et (<b>6</b>), Ph (<b>8</b>)]. Complex <b>7</b> evolves with the formation of a lithium dicubane species and a Li­{Al­(μ-O-2,6-Me₂C₆H₃)­Ph₃}₂] unit