Parameter combined methods

A combination of dimensional similitude and the mathematical modeling technique can be useful when the reactor system and the processes make the mathematical description of the system impossible. This combined method enables some of the critical parameters for scale-up to be specified, and it may be possible to characterize the underlying rate of processes quantitatively. 

In this paper, the main features of the two-step method are presented and PNC calculations are discussed, both those without accounting for correlation effects (PbF and HgF) and those in which electron correlations are taken into account by a combined method of the second-order perturbation theory (PT2) and configuration interaction (Cl), or PT2/CI [100] (for BaF and YbF), by the relativistic coupled cluster (RCC) method [101, 102] (for TIF, PbO, and HI+), and by the spin-orbit direct-CI method [103, 104, 105] (for PbO). In the ab initio calculations discussed here, the best accuracy of any current method has been attained for the hyperfine constants and P,T-odd parameters regarding the molecules containing heavy atoms. 

Analysis of NMRD data to obtain values for q, r, rR> rM> and rs is a complex process, complete with the problem of non-uniqueness of the best simulation parameters. New methods are being developed in which NMRD data is combined with data from other physical methods to assist in developing a best set of parameters [4,63]. 

Case study A ArHi is allowed to differ from ArH2. In addition to the measurement data (sets of 4,3,3 and 3 at 17,24,30 and 36°C, respectively, at identical concentrations) and the reaction model described by Equations 8.24, limits for the unknown reaction parameters are required in order to apply the combined method 1. For the unknown reaction parameters, ki and k2 (at Trcf = 25°C), a range of 0 to 38 dm6 mol-2 min-1 was chosen, and for the unknown activation energies, Ea,i and A,2, a range of 10 to 150 kj mol-1. Additionally, the... 

Snodgrass and Kitanidis [61] also used a probabilistic approach combining Bayesian theory and geostatistical techniques. In their method, the source function to be estimated is discretized into components that are assigned a known stochastic structure with unknown stochastic parameters. The method incor-... 

We have used trajectory calculations to calculate this quantity [26]. Our method distinguishes between effective trajectories that contribute to P(E ,E) and those with very large impact parameter which do not. The P(E ,E) thus found, obeys conservation of probability and detailed balance and is independent of the impact parameter. The method is demonstrated for benzene-Ar collisions at various temperatures and internal energies. With this method, it is possible to combine ab initio inter and intramolecular potentials with trajectory calculations, obtain P(E ,E) and use that in master equation calculations to obtain rate coefficients and population distributions without resorting to any a priori assumptions and energy transfer models. 

The traditional method to measure the pole distributions becomes unsatisfactory if the peaks are overlapped. This happens for low symmetry compounds or when the sample contains many phases. In addition, by using a position sensitive detector or neutron time-of-flight diffraction, a large segment or the whole pattern can be recorded simultaneously, and using only a small number of peaks, a large volume of information is lost. To eliminate these drawbacks, Wenk, Matthies and Lutterotti proposed a combination of the WIMV procedure (or other inversion method) with the Rietveld method - more exactly with the Le Bail (Chapter 8) routine for peak intensity extraction. In this combined method it is presumed that the structural parameters, or... 

Case studies, biocatalysis vs. heterogeneous catalysis, systematic comparison of overall processes and of catalytic steps, ecological parameters Combination of chemical and biocatalytic steps, toolbox of biocatalysts, back integration Recombinant enzyme, process development, process comparison concerning waste Overview of various production methods, types of biocatalysts... 

No photosensitizer yields only one type of reactive species. The reactive pathways that the excited molecule follows depend on the nature of the sensitizer and its environment. This emphasizes the need for using more than one experimental model in the evaluation of drug photoreactivity and to take into account pharmacokinetic parameters and method specificity in the discussion of the normalized results. Observation of drug photoreactivity in vitro does not necessarily mean that the same combination of reactions will take place in vivo. A certain in vitro-in vivo correlation should be obtained, however, if the in vitro photoassay is carefully designed. The assay will then result in a reduction in the number of animal experiments required in development of new drug substances and drug formulations. 

Dynamic force spectroscopy (DFS) was introduced [1] allowing us to understand quantitatively dissipative and non-dissipative processes in dynamic force microscopy [2]. Using a combined experimental and computer simulation technique it is possible to reconstruct force/distance ciuves without using any model potentials and parameters. This method opens the perspective to extract material parameters such as atomic densities of the surface investigated as well as local elastic properties... 

In Russia, the first studies in this Held were carried out by scientists and specialists in the Ukraine. The following institutes participated in this work The Ukrainian State Project Scientific Research Institute, the Institute of Hydrology, and the State Hydrology Institute of the Ukrainian Academy of Science. These institutes propiosed the following two methods of heat treatment (1) the combined method, (2) the water injection method using high thermodynamic parameters. 

Parameter focusing is a related technique, developed by Magee [634], Different 2D plots of physicochemical properties are drawn to find out which parameter combination separates active and inactive compounds to the largest extent. Therefore, the method can be applied, in contrast to QSAR analyses, also to qualitative data. Cluster significance analysis (chapter 5.3) was developed from this approach. 

This study consisted of 290 normal subjects and 259 patients with different myocardial disorders. It was found that the diagnostic performance of ECG and MCG is about the same (83%). Diagnostic parameters were then selected from both ECG and MCG. With this combined method, called electromagnetocardiogram (EMCG), a diagnostic performance of 90% was obtained. This improvement in diagnostic... 

Sims (2005) uses a method, based on the theory of viscously damped systems. Depending on a damping ratio (, this method distinguishes between a still stable and an already unstable process parameter combination. Three different cases can be distinguished by examining the oscillation amplitude over time ... 

In Aviv (2002a) we conducted a numerical study to analyze the three settings (LMI, SMI, and CFAR see 5), over a large set of system parameters combinations. For each specific vector of parameters, we used the cost assessment and optimization method to find the best average cost for the supply chain, under LMI, SMI, and CFAR. We found that when information about future demand is not collected periodically in the system (i.e., forecasts only rely on demand estimates that are known well in advance), the supply chain gains no benefits by providing the supplier with direct access to demand and inventory information at the retailer s level. We thus argue that the classic AR(1)... 

The two last points, of course, apply to any numerical method to compute energy or forces for the Coulomb or dipolar sum. Error estimates can tell us if we might see artifacts in simulations due to too small cutoffs, or if our observations have some other origin. They can tell us how the algorithm scales at its optimal point and they can help us save a lot of expensive computer time. Unfortunately, some of the free or commercially available computer programs choose parameter combinations automatically, according to some more or less known rules. Often, the user is not aware of the applied approximations, which is a very dangerous route, since, after all, one needs to interpret the data. Therefore, we stress here the point that for all our implemented routines where we have error estimates, we make use of them. 

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