Modeling the Influence of Solvents

A drawback of the aforementioned approaches for modeling the additive effect is the missing implementation of concentration. In the above section, methods of modeling the solvent and the solution impact on the crystal morphology are introduced. Further intensive MD studies conducted by Ulrich and coworkers [56,59,74-77] considered the solid-liquid interface in the crystal growth process. Herein, based on the method of Boek et al. [66-68], a modeling of the effect of a 

A manual on how to use the modeling approaches and which data and software need to be available in order to obtain the desired prediction is presented in the annex of Ref. [78]. 

1 Prausnitz, J.M., Lichtenthaler, R.M., and de Azevedo, E.G. (1973) Molecular Thermodynamics of Fluid-Phase Equilibria, 3rd edn, Prentice-Hall, Eaglewood Cliffs, NJ. 

2 Eidelman, N., Azoury, R., and Sarig, S. (1986) Reversal of trends in impurity effects on crystallization parameters./. Cryst. Growth, 74, 1-9. 

3 Myerson, A.S. (2001) Handbook of Industrial Crystallization, Butterworth-Heinemann, Oxford, UK. 

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This is a question of reaction prediction. In fact, this is a deterministic system. If we knew the rules of chemistry completely, and understood chemical reactivity fully, we should be able to answer this question and to predict the outcome of a reaction. Thus, we might use quantum mechanical calculations for exploring the structure and energetics of various transition states in order to find out which reaction pathway is followed. This requires calculations of quite a high degree of sophistication. In addition, modeling the influence of solvents on... 

Modeling the Influence of Solvents 123 Tnpui Pure componenl... 

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