Search results for "dynamics."
showing 10 items of 9637 documents
Gradient design for liquid chromatography using multi-scale optimization.
2017
Abstract In reversed phase-liquid chromatography, the usual solution to the “general elution problem” is the application of gradient elution with programmed changes of organic solvent (or other properties). A correct quantification of chromatographic peaks in liquid chromatography requires well resolved signals in a proper analysis time. When the complexity of the sample is high, the gradient program should be accommodated to the local resolution needs of each analyte. This makes the optimization of such situations rather troublesome, since enhancing the resolution for a given analyte may imply a collateral worsening of the resolution of other analytes. The aim of this work is to design mul…
A comparative account of quantum dynamics of the H+ + H2 reaction at low temperature on two different potential energy surfaces
2014
Rotationally resolved reaction probabilities, integral cross sections, and rate constant for the H+ + H2 (v = 0, j = 0 or 1) → H2 (v′ = 0, j′) + H + reaction are calculated using a time-independent quantum mechanical method and the potential energy surface of Kamisaka et al. [J. Chem. Phys.116, 654 (2002)] (say KBNN PES). All partial wave contributions of the total angular momentum, J, are included to obtain converged cross sections at low collision energies and rate constants at low temperatures. In order to test the accuracy of the KBNN PES, the results obtained here are compared with those obtained in our earlier work [P. Honvault et al. , Phys. Rev. Lett.107, 023201 (2011)] using the ac…
A compliant visco-plastic particle contact model based on differential variational inequalities
2013
This work describes an approach to simulate contacts between threedimensional shapes with compliance and damping using the framework of the differential variational inequality theory. Within the context of nonsmooth dynamics, we introduce an extension to the classical set-valued model for frictional contacts between rigid bodies, allowing contacts to experience local compliance, viscosity, and plasticization. Different types of yield surfaces can be defined for various types of contact, a versatile approach that contains the classic dry Coulomb friction as a special case. The resulting problem is a differential variational inequality that can be solved, at each integration time step, as a v…
Soret coefficient of trace ions determined with electrochemical impedance spectroscopy in a thin cell. Theory and measurement
2018
The tendency of a substance to migrate due to a temperature gradient is known as thermodiffusion or the Soret effect. We believe that this is the first work that describes the study of the Soret effect using electrochemical impedance spectroscopy in a non-isothermal thin cell, and shows how the Soret coefficient can be determined from these measurements. The effect of a temperature gradient in a thin cell is analyzed, both theoretically and experimentally. Our theoretical modeling of the system predicts the effect of key parameters to the impedance spectra. Experimentally we determine the Soret coefficient of the redox couple Fe(CN)64−/Fe(CN)63− in an aqueous KCl solution. It is found that …
Some observations on the prediction of retention in reversed-phase liquid chromatography using the pH as main factor
2004
Abstract When solutes show acid–base behaviour inside the working pH of a reversed-phase liquid chromatographic (RPLC) column, besides the type and percentage of organic modifier, pH can be included to improve the possibilities of separation. Optimisation based on a retention model is an economical and reliable way to achieve the best resolution. However, the difficulties found in knowing the exact pH values and the dependence of acid−base constants of solutes with mobile phase composition makes the accurate modelling of the retention behaviour as a function of these variables rather difficult. In this work, it is shown that in fact, there is no need to have this information. Based on the e…
Atmospheric correction for land surface temperature using NOAA-11 AVHRR channels 4 and 5
1991
Abstract In this work, a theoretical model that permits relating the land surface temperature with the temperatures measured by thermal infrared sensors has been developed. The model has been derived by linearization of Planck's function and atmospheric trasmittance. In this way a split-window equation is obtained, which depends on atmospheric water vapor, viewing angle, and channel surface emissivities. Simulations of satellite measurements of land surface temperatures are made using the atmospheric transmittance-radiance model LOWTRAN-7 for NOAA-11 AVHRR Channels 4 and 5. From these simulations the accuracies of linearizations have been checked. The dependence of the split-window coeffici…
Mathematical modelling of alternating electromagnetic and hydrodynamic fields, induced by bar type conductors in a cylinder
2009
The heating of buildings by ecologically clean and compact local devices is an interesting and actual problem. One of the modern areas of applications developed during last ten years is an effective usage of electrical energy by alternating current to produce heat energy. This work presents the mathematical model of one of such devices. It is a finite cylinder with viscous incompressible liquid and with metal electrodes of the form of bars placed parallel to the cylinder axis in the liquid. These conductors are connected to the alternating current. First published online: 14 Oct 2010
An atlas- and data-driven approach to initializing reaction-diffusion systems in computer cardiac electrophysiology
2016
The cardiac electrophysiology (EP) problem is governed by a nonlinear anisotropic reaction-diffusion system with a very rapidly varying reaction term associated with the transmembrane cell current. The nonlinearity associated with the cell models requires a stabilization process before any simulation is performed. More importantly, when used in a 3-dimensional (3D) anatomy, it is not sufficient to perform this stabilization on the basis of isolated cells only, since the coupling of the different cells through the tissue greatly modulates the dynamics of the system. Therefore, stabilization of the system must be performed on the entire 3D model. This work develops a novel procedure for the i…
Modelling of thermal stresses in bearing steel structure generated by electrical current impulses
2018
This work is the study of one particular candidate for white etching crack (WEC) initiation mechanism in wind turbine gearbox bearings: discharge current impulses flowing through bearing steel with associated thermal stresses and material fatigue. Using data/results from previously published works, the authors develop a series of models that are utilized to simulate these processes under various conditions/local microstructure configurations, as well as to verify the results of the previous numerical studies. Presented models show that the resulting stresses are several orders of magnitude below the fatigue limit/yield strength for the parameters used herein. Results and analysis of models …
Collective behaviours: from biochemical kinetics to electronic circuits
2013
In this work we aim to highlight a close analogy between cooperative behaviors in chemical kinetics and cybernetics; this is realized by using a common language for their description, that is mean-field statistical mechanics. First, we perform a one-to-one mapping between paradigmatic behaviors in chemical kinetics (i.e., non-cooperative, cooperative, ultra-sensitive, anti-cooperative) and in mean-field statistical mechanics (i.e., paramagnetic, high and low temperature ferromagnetic, anti-ferromagnetic). Interestingly, the statistical mechanics approach allows a unified, broad theory for all scenarios and, in particular, Michaelis-Menten, Hill and Adair equations are consistently recovered…