A fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. Knowledge-based scoring schemes may not be sufficiently general and transferable, while molecular dynamics or Monte Carlo calculations with explicit solvent are too
A correlation for the prediction of interaction energy parameters for mixtures of small molecules
โ Scribed by M. J. Hiza; A. G. Duncan
- Publisher
- American Institute of Chemical Engineers
- Year
- 1970
- Tongue
- English
- Weight
- 648 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0001-1541
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โฆ Synopsis
Abstract
Low temperature, phaseโequilibria data for binary systems containing hydrogen, helium, and neon were used to develop a correlation relating deviations from the geometric mean combining rule for the characteristic energy parameter to the ionization potentials of the component species. With the exception of oxygen systems, this relatively simple relationship correctly predicts published deviations, determined by different methods, for a number of systems within expected uncertainties. It is shown that consideration of attractive forces only, as done by Hudson and McCoubrey, is inadequate for such predictions.
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