Search results for "dynamics."
showing 10 items of 9637 documents
Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition
2018
Nucleophilic addition onto a carbonyl moiety is strongly affected by solvent, and correctly simulating this solvent effect is often beyond the capability of single-scale quantum mechanical (QM) models. This work explores multiscale approaches for the description of the reversible and highly solvent-sensitive nucleophilic N|···C=O bond formation in an Me2N–(CH2)3–CH=O molecule. In the first stage of this work, we rigorously compare and test four recent quantum mechanical/molecular mechanical (QM/MM) explicit solvation models, employing a QM description of water molecules in spherical regions around both the oxygen and the nitrogen atom of the solute. The accuracy of the models is benchmarked…
Input-to-State Stability of Lur’e Hyperbolic Distributed Complex-Valued Parameter Control Systems: LOI Approach
2013
Published version of an article in the journal: Mathematical Problems in Engineering. Also available from the publisher at: http://dx.doi.org/10.1155/2013/364057 Open access In this work, input-to-state stability of Lur'e hyperbolic distributed complex-valued parameter control systems has been addressed. Using comparison principle, delay-dependent sufficient conditions for the input-to-state stability in complex Hilbert spaces are established in terms of linear operator inequalities. Finally, numerical computation illustrates our result.
Centrality-dependent forward J/ψ production in high energy proton-nucleus collisions
2016
Forward $J/\psi$ production and suppression in high energy proton-nucleus collisions can be an important probe of gluon saturation. In an earlier work we studied this process in the Color Glass Condensate framework and showed that using the Glauber approach to extrapolate the dipole cross section of a proton to a nucleus leads to results closer to experimental data than previous calculations in this framework. Here we investigate the centrality dependence of the nuclear suppression in this model and show a comparison of our results with recent LHC data.
Translocation time of periodically forced polymer chains.
2010
6 páginas, 11 figuras.-- PACS number(s): 36.20.-r, 05.40.-a, 87.15.A-, 87.10.-e
Crystalline-Size Dependence of Dual Emission Peak on Hybrid Organic Lead-Iodide Perovskite Films at Low Temperatures
2018
In this work, we have investigated the crystalline-size dependence of optical absorption and photoluminescence emission of CH3NH3PbI3 films, which is necessary to identify the potential practical applications of the gadgets based on perovskite films. This study was carried out at low temperatures to minimize the extra complexity induced by thermal effects. The purpose was to clarify the origin of the dual emission peak previously reported in the literature. We found that the grain size is responsible for the appearance or disappearance of this dual emission on CH3NH3PbI3 at low temperatures, whereas we have inferred that the thickness of the perovskite layer is a much more important factor …
Effect of gaseous impurities and the laser optics
2004
The impurities into the volume of a material appear while the elaboration process of the considered material. If a material is non-homogenous, even if we machine this material by means of a classical technology we could remark some differences in the machining process like cutting, drilling a.s.o. even in the process of welding. The impurities may be gaseous or solid. Each kind of impurity has another effect for the classical tool, or for a non-traditional tool i.e. a kind of concentrated energy. Each kind of medium has another reaction versus laser beam, because each medium has other physical characteristics. The modifications of characteristics require modifications of photon beam paramet…
Zero-range model of traffic flow.
2005
A multi--cluster model of traffic flow is studied, in which the motion of cars is described by a stochastic master equation. Assuming that the escape rate from a cluster depends only on the cluster size, the dynamics of the model is directly mapped to the mathematically well-studied zero-range process. Knowledge of the asymptotic behaviour of the transition rates for large clusters allows us to apply an established criterion for phase separation in one-dimensional driven systems. The distribution over cluster sizes in our zero-range model is given by a one--step master equation in one dimension. It provides an approximate mean--field dynamics, which, however, leads to the exact stationary s…
Phenylene motion in polycarbonate and polycarbonate/additive mixtures
1987
Pulsed deuteron NMR line shapes have been analysed to characterize type and time scale of the phenylene group motion in glassy bisphenol-A polycarbonate. The motional mechanism involvesπ-flips about theC1C4 axis augmented by small angle fulctuations about the same axis, reaching a rms amplitude of ±35‡ at 380 K. The distribution of correlation times for theπ-flips is heterogeneous in nature and can be described either by a log-Gaussian or an asymmetric distribution with a more rapid decay at high correlation times comparable to the Williams-Watts distribution. From both distributions essentailly the same mean activation energy of 37 kJ/mol is obtained, whereas the temperature dependent widt…
Dynamics of Polymer Melts above the Glass Transition: Monte Carlo Studies of the Bond Fluctuation Model
1997
The bond fluctuation model on the simple cubic lattice with a bond-length dependent potential energy favoring long bonds exhibits a glassy freezing in as the temperature is lowered, many properties being qualitatively similar to experiment. The present paper studies the dynamical properties of the model (as they result from the random hopping algorithm), using configurations of undercooled polymer melts that have been carefully equilibrated by the slithering snake algorithm. In this way quantitatively reliable data can be obtained for distinctly lower temperatures than in the previous work on the dynamics of this model that used the random hopping algorithm for equilibration as well. If var…
Characteristics of the polymer transport in ratchet systems
2010
Molecules with complex internal structure in time-dependent periodic potentials are studied by using short Rubinstein-Duke model polymers as an example. We extend our earlier work on transport in stochastically varying potentials to cover also deterministic potential switching mechanisms, energetic efficiency and non-uniform charge distributions. We also use currents in the non-equilibrium steady state to identify the dominating mechanisms that lead to polymer transportation and analyze the evolution of the macroscopic state (e.g., total and head-to-head lengths) of the polymers. Several numerical methods are used to solve the master equations and nonlinear optimization problems. The domina…