Derivatives of Reflection Point Coordinates with Respect to Model Parameters

Author(s):  
Einar Iversen
Author(s):  
Suryanarayana R. Pakalapati ◽  
Hayri Sezer ◽  
Ismail B. Celik

Dual number arithmetic is a well-known strategy for automatic differentiation of computer codes which gives exact derivatives, to the machine accuracy, of the computed quantities with respect to any of the involved variables. A common application of this concept in Computational Fluid Dynamics, or numerical modeling in general, is to assess the sensitivity of mathematical models to the model parameters. However, dual number arithmetic, in theory, finds the derivatives of the actual mathematical expressions evaluated by the computer code. Thus the sensitivity to a model parameter found by dual number automatic differentiation is essentially that of the combination of the actual mathematical equations, the numerical scheme and the grid used to solve the equations not just that of the model equations alone as implied by some studies. This aspect of the sensitivity analysis of numerical simulations using dual number auto derivation is explored in the current study. A simple one-dimensional advection diffusion equation is discretized using different schemes of finite volume method and the resulting systems of equations are solved numerically. Derivatives of the numerical solutions with respect to parameters are evaluated automatically using dual number automatic differentiation. In addition the derivatives are also estimated using finite differencing for comparison. The analytical solution was also found for the original PDE and derivatives of this solution are also computed analytically. It is shown that a mathematical model could potentially show different sensitivity to a model parameter depending on the numerical method employed to solve the equations and the grid resolution used. This distinction is important since such inter-dependence needs to be carefully addressed to avoid confusion when reporting the sensitivity of predictions to a model parameter using a computer code. A systematic assessment of numerical uncertainty in the sensitivities computed using automatic differentiation is presented.


2014 ◽  
Vol 52 (1-2) ◽  
pp. 61-70
Author(s):  
S. Vorslova ◽  
J. Golushko ◽  
S. Galushko ◽  
A. Viksna

Abstract We report our experience with highly polar and charged analyte retention parameter prediction for a reversed-phase high-performance liquid chromatographic method. The solvatic retention model has been used to predict retention of phenylisothiocyanate derivatives of 25 natural amino acids under gradient elution conditions. Retention factors have been calculated from molecular parameters of analyte structures and from the column and eluent characteristics. A step-by-step method which includes the first guess prediction of initial conditions from structural formula and fine tuning of the retention model parameters using data from successive runs can substantially save method development time


2005 ◽  
Vol 62 (5) ◽  
pp. 1028-1036 ◽  
Author(s):  
Russell B Millar ◽  
Wayne S Stewart

The derivatives of Bayes estimators, with respect to changes in hyper-parameters of the prior density, are posterior covariances. Hence, these derivatives can be readily estimated from a posterior sample and the calculation is shown to be especially straightforward for parameters having a marginal prior that is of exponential family form. Three examples are given. The first fits a Ricker curve to stock–recruit data and, for several important management parameters, examines the sensitivity of the Bayes estimates to the informative log-normal priors placed on the maximum annual reproductive rate and density-dependent compensation parameters. Using the WinBUGS software, it is demonstrated that these derivatives can easily be estimated by a minor addition to the program code. The utility of the estimated sensitivities is examined by refitting the Ricker model using a range of different priors. The second example revisits a hierarchical model that was used to perform a meta-stock assessment on several US West Coast rockfish (Sebastes spp.) stocks, and examines the sensitivity of the Bayes estimate of bulk catchability to the hyper-prior. The final example looks at an example from the literature and uses summary statistics provided therein to determine the sensitivity of model parameters to their prior means.


1980 ◽  
Vol 58 (6) ◽  
pp. 750-759 ◽  
Author(s):  
D. K. Mak ◽  
J. M. Perz

The response of the Fermi surface of white tin to uniaxial dilational strain has been determined from an orthogonalized plane wave (OPW) pseudopotential model. The model parameters have been chosen to give a best fit to experimental data on the Fermi surface in the unstrained metal. The strain derivatives of a total of 17 extremal cross sections, normal to the symmetry directions [001], [100], and [110] in the tetragonal crystal, have been calculated. The results for large orbits are found to be generally in good agreement with experimental data; the agreement is only qualitative for orbits on small pieces of the Fermi surface. Properties of the minimal orbit around the re-entrant neck in zone four have been determined; these explain why de Haas – van Alphen oscillations from this orbit have until recently eluded observation.


1982 ◽  
Vol 85 (1) ◽  
pp. 257-263 ◽  
Author(s):  
A. Graja ◽  
M. Przybylski ◽  
B. Butka ◽  
R. Swietlik

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