Computer-aided calculations

Computer-Aided Calculations of Spin-Hamiltonian Parameters... 

M. M. Yusipov, Ion Exchange Processes and Their Computer-Aided Calculation, Uzbekistan, Tashkent, USSR, 1983. 

I. D. Zaitsev, A. F. Zozulya, and G. G. Aseev, Computer-Aided Calculation of Physicochemical Parameters of Inorganic Substances, Khimiya, Moscow, 1983. 

The favored conformations of ABA and analogs 20-23 were examined by NMR and computer-aided calculations [54]. Some NOEs were observed in the NOE difference spectra and nuclear Overhauser enhancement spectroscopy (NOESY) (data not shown). However, the NOE is difficult to be a decisive evidence for the lowest-energy-... 

For use in computer-aided calculations, the following empirical correlations can be of assistance. Refer to the original references and Daubert for an assessment of the accuracy of each relation with respect to any material. 

These rules are valuable for preliminary design and cost-estimating. Moreover, they provide perspective and a foundation whereby the reasonableness of detailed and computer-aided calculations can be appraised. 

Bruce S. Hoiden, M.S. Process Research Leader, The Dow Chemical Company Member, American Institute of Chemical Engineers [Process Fundamentals and Basic Calculation Methods, Calculation Procedures, Computer-Aided Calculations (Simulations), Single-Solvent Fractional Extraction with Extract Reflux, Liquid-Liquid Phase Separation Equipment]... 

In the computer-aided calculation of phase diagrams (e.g. in silicate systems) considerable uncertainties in melting points (10 K and more) result from variations in enthalpy of formation of 1 kJ moP. It must be remembered in this connection that the enthalpies of formation of some A1 and Cr silicates can only be reported to an accuracy of 10kJ mol . ... 

Mathematical simulation is a modem efficient tool in the investigation of coherent processes that enables to establish the nature of the dynamic behavior of a reaction system. It follows from the above discussion that elaboration of new computer-aided calculation... 

Solvent/resin solubility matches can be made efficiently using a computer spreadsheet. A spreadsheet was used to screen six solvents and eight different resins by means of the radius of interaction equation (Equation 4.2). The results are listed in Table 4.2 where the resin is listed as soluble in the solvent if the calculated JR value is less then the resin spherical radius ( / ). If the resin radius is not available, the tentative method is to assume an average radius of 10. These compute- aided calculations can quickly suggest possible resin solvents or solvent blends. The spreadsheet can be designed to return a Y or N answer based on whether the calculated JR value is more or less than the resin sphere radius. 

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