Search results for "Arrhenius equation"
showing 10 items of 83 documents
Focus on the Essential: Extracting the Decisive Energy Barrier of a Complex Process
2019
Molecular processes at surfaces can be composed of a rather complex sequence of steps. The kinetics of even seemingly simple steps are demonstrated to depend on a multitude of factors, which prohibits applying a simple Arrhenius law. This complexity can make it challenging to experimentally determine the kinetic parameters of a single step. However, a molecular-level understanding of molecular processes such as structural transitions requires elucidating the atomistic details of the individual steps. Here, a strategy is presented to extract the energy barrier of a decisive step in a very complex structural transition by systematically addressing all factors that impact the transition kineti…
Modeling epitaxial film growth of C$_{60}$ revisited
2020
Epitaxial films evolve on time and length scales that are inaccessible to atomistic computer simulation methods like molecular dynamics (MD). To numerically predict properties for such systems, a common strategy is to employ kinetic Monte Carlo simulations, for which one needs to know the transition rates of the involved elementary steps. The main challenge is thus to formulate a consistent model for the set of transition rates and to determine its parameters. Here, we revisit a well-studied model system, the epitaxial film growth of the fullerene ${\mathrm{C}}_{60}$ on an ordered ${\mathrm{C}}_{60}$ substrate (111). We implement a systematic multiscale approach in which we determine transi…
Dielectric Spectroscopy of Recycled Polylactide
2014
The effects of multiple mechanical recycling on amorphous polylactide (PLA) were simulated by means of five successive injection-grinding cycles. The influence of the induced thermo-mechanical degradation on the dielectric properties of PLA was analysed. The relaxation spectra were studied in terms of the complex dielectric permittivity (ε0 and ε00) and the dielectric loss tangent, tg(d) in the frequency range from 102 to 107 Hz over the temperature interval from 0 C to 140 C. It was possible to distinguish two relaxations zones, one at low temperatures and high frequencies (b relaxation) and another at higher temperatures and lower frequencies (a relaxation). The individual relaxations wer…
Dynamics of sorbitol and maltitol over a wide time-temperature range
1999
The relaxation behaviour of two molecular glass-forming systems, namely sorbitol and maltitol, are investigated in the large temperature range relevant to the glass-transition. These data are obtained by combining three techniques, i.e. low-frequency mechanical spectroscopy, medium and high frequency dielectric spectroscopy, and viscosity measurements. This procedure allows to determine the relaxation map of these polyols on a wide time range [10-9-107 s]. Two different relaxation processes can be observed. The principal α-relaxation process exhibits a complex behaviour, comprising a non-Arrhenius temperature dependence above T g (supercooled liquid state), and an Arrhenius behaviour below …
Computer Simulations of the Dynamics of Amorphous Silica
1999
We present the results of a large scale computer simulation we performed to investigate the dynamical properties of supercooled silica. We show that parallel supercomputers such as the CRAY-T3E are very well suited to solve these type of problems. We find that at low temperatures the transport properties such as the diffusion constants and the viscosity agree well with the experimental data. At high temperatures this simulation predicts that in the transport quantities significant deviations from the Arrhenius law should be observed. Finally we show that such types of simulations can be used to investigate also complex dynamical quantities, such as the dynamical structure factor, and that t…
Single-layer metal-on-metal islands driven by strong time-dependent forces
2012
Non-linear transport properties of single-layer metal-on-metal islands driven with strong static and time-dependent forces are studied. We apply a semi-empirical lattice model and use master equation and kinetic Monte Carlo simulation methods to compute observables such as the velocity and the diffusion coefficient. Two types of time-dependent driving are considered: a pulsed rotated field and an alternating field with a zero net force (electrophoretic ratchet). Small islands up to 12 atoms were studied in detail with the master equation method and larger ones with simulations. Results are presented mainly for a parametrization of Cu on Cu(001) surface, which has been the main system of int…
Dynamic properties of solvent confined in silica gels studied by broadband dielectric spectroscopy
2007
Abstract We report the results of a broadband (10−2–107 Hz) dielectric spectroscopy study on a solvent system (glycerol–water solution) confined in a porous silica matrix. The dielectric relaxation of the system is studied as a function of both temperature (120–280 K) and solvent composition (0–36 glycerol molar percentage), at constant matrix composition. Our data show that glycerol–water systems confined inside silica gel are characterized by a very complex dynamics quite different from that observed in solution, thus indicating that confinement may deeply modify solvent dynamics. Indeed in addition to the relaxation processes similar to those occurring in bulk samples, new dielectric rel…
Structural, magnetic, dielectric and mechanical properties of (Ba,Sr)MnO3 ceramics
2017
The authors acknowledge the CPU time allocation at Academic Computer Centre CYFRONET AGH in Cracow. This work was supported in part by PL-Grid Infrastructure and the European Regional Development Fund under the Infrastructure and Environment Programme [grant number UDA-POIS.13.01-023/09-00]. The research was partially carried out with the equipment purchased thanks to the financial support of the European Regional Development Fund in the framework of the Polish Innovation Economy Operational Program (contract no. POIG.02.01.00-12-023/08). L. Vasylechko acknowledges partial support of the Ukrainian Ministry of Education and Sciences under the Projects ?RZE?, ?KMON?, and ICDD Grant-in-Aid pro…
The relaxation dynamics of a viscous silica melt: II The intermediate scattering functions
2001
We use molecular dynamics computer simulations to study the relaxation dynamics of a viscous melt of silica. The coherent and incoherent intermediate scattering functions, F_d(q,t) and F_s(q,t), show a crossover from a nearly exponential decay at high temperatures to a two-step relaxation at low temperatures. Close to the critical temperature of mode-coupling theory (MCT) the correlators obey in the alpha-regime the time temperature superposition principle (TTSP) and show a weak stretching. We determine the wave-vector dependence of the stretching parameter and find that for F_d(q,t) it shows oscillations which are in phase with the static structure factor. The temperature dependence of the…
NH3 dynamics in Zn(NH3)4I2 and Zn(NH3)4Br2 investigated by incoherent quasielastic neutron scattering
1997
We report on studies of NH3 dynamics in Zn(NH3)4I2 and Zn(NH3)4Br2 by means of incoherent quasielastic neutron scattering in the temperature range from 150 to 300 K. Quasielastic experiments were carried out on the Fermi chopper time-of-flight spectrometer at NIST. The Lorentzian full-widths at half-maximum, ƒw, of the quasielastic line follow an Arrhenius law and increase from 0.39 [0.25] meV at 150 K to 1.33 [0.80] meV at 300 K. We find an activation energy Ea for the NH3 reorientations of 32(1) and 30(3) meV for Zn(NH3)4I2 and Zn(NH3)4Br2, respectively.