Hydrophobic interactions molecular modeling

It is important to propose molecular and theoretical models to describe the forces, energy, structure and dynamics of water near mineral surfaces. Our understanding of experimental results concerning hydration forces, the hydrophobic effect, swelling, reaction kinetics and adsorption mechanisms in aqueous colloidal systems is rapidly advancing as a result of recent Monte Carlo (MC) and molecular dynamics (MO) models for water properties near model surfaces. This paper reviews the basic MC and MD simulation techniques, compares and contrasts the merits and limitations of various models for water-water interactions and surface-water interactions, and proposes an interaction potential model which would be useful in simulating water near hydrophilic surfaces. In addition, results from selected MC and MD simulations of water near hydrophobic surfaces are discussed in relation to experimental results, to theories of the double layer, and to structural forces in interfacial systems. 

If one polymer has much higher molecular weight than the other, a model host-guest is commonly applied (Figure 9.8). Smaller guest molecules are absorbed on the host molecule. Because hydrophobic interactions take place between created blocks, the molecule of the complex becomes more compact. Similar intermolecular interactions can lead to precipitation. It seems probable that similar process takes place at the very be-... 

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