Parameter sets, compiling

The hafnium- and gadolinium-poisoned assemblies were calculated to within 1% in keff using cross-section data for these elements which included new resonance parameter sets compiled for their important isotopes. ... 

The new parameter files must be compiled for each parameter set used with the particular force field that has the new type, as follows ... 

Select the Setup/Compile Parameters command to recompile the set of. txt files or files into a par file, a binary description of all the parameters of a given parameter set. 

Compilation of parameters makes HyperChem more efficient. It replaces a set of text or dBASE files (for one parameter set) by a single binary. par file. The compilation can be performed at any time from within HyperChem by selecting the parameter set (Setup/Select Parameter Set) and requesting a compilation (Setup/Compile Parameters). If the parameter files are not modified, you do not have to compile them. 

To characterize the substituents (the X block) a set common substituent parameters were compiled from the literature. These parameters were as (Taft inductive parameter), trp (Hammett parameter for para substituents), F and R (Swain-Lupton dual substituent parameters), Es and Esc (Taft steric parameters), van der Waals radius, L, Bv B2, B3, (Verloop sterimol parameters), MR (molar refractivity), and n (Hansch lipophilicity parameter). Data are given in Refs. [1,19] and are not reproduced here. 

FIGURE 12.16 Correlation between mean DOC concentrations and mean salinity, using the data set compiled in Fig. 12.12. To show the variability of both parameters, standard deviations at the individual stations are given for both parameters. (Modified and completed from Nausch et al., 2003.)... 

Figure 6. Phase diagram of the RC compiled from QMC simulation data, correlating K 2 with E2 (thick lines). The proper reorganization energies are indicated on the phase diagram for those parameter sets that yield dynamics consistent with experiments (open circles), Nonadiabatic predictions for the yielding a room-temperature rate of (3ps) are also shown for comparison (dashed curve).

A number of different cross-section sets and criticality calculation codes are available for computing plutonium solution parameters. Several compilations of... 

To illustrate the application of the imf and steric parameters we consider cohesive energies of MeX at 298.15 K taken from the compilation of Majer and Svoboda73. The data set (Table 9) contains no compounds capable of hydrogen bonding. We have therefore used the IMF equation in the form ... 

Depending on the type of calculation procedure, a set of SST-parameters is selected including system precision, reporting threshold, and system drift checks. If normalized peak area reporting is applied, the evaluation of the system precision is obviously not necessary. Frequently applied parameters and tentative limits comparable to HPLC methods are compiled in the Table 2. ... 

Palm s group has continued to develop statistical procedures for treating solvent effects. In a previous paper, a set of nine basic solvent parameter scales was proposed. Six of them were then purifled via subtraction of contributions dependent on other scales. This set of solvent parameters has now been applied to an extended compilation of experimental data for solvent effects on individual processes. Overall, the new procedure gives a signiflcantly better flt than the well-known equations of Kamlet, Abboud, and Taft, or Koppel and Palm. 

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