Thermodynamics of molecular interactions

Dahiya, H. P. Singh, P. P. Dagar, S. Thermodynamics of molecular interactions in aromatic hydrocarbons + o-chlorotoluene mixtures Fluid Phase Equilib. 1987, ii, 191-205... 

Thermodynamics of Molecular Interactions and Impact on Hit Finding and Optimization 369... 

Katra, K. C. Singh, K. C. Spah, D. C. Thermodynamics of molecular interactions in 1,2-dibromoethane + benzene or toluene mixtures. Fluid Phase Equilib. 1991, 66, 211-220. 

Singh, K. C. Kaha, K. C. Kumar, P. Thermodynamics of molecular interactions in ethyl iodide - xylene mixtures. J. Chem. Soc., Faraday Trans. 1990, 86, 2203-2207. 

Ackers, G. (1998), Deciphering the molecular code of hemoglobin allostery , in Di Cera (Ed ), Advances in Protein Chemistry, Vol. 51, Linkage Thermodynamics of Macromolecular Interactions, Academic Press, San Diego, CA, pp. 185-253... 

Self-consistent approaches in molecular modeling have to strike a balance of appropriate representation of the primary polymer chemistry, adequate treatment of molecular interactions, sufficient system size, and sufficient statistical sampling of structural configurations or elementary transport processes. They should account for nanoscale confinement and random network morphology and they should allow calculating thermodynamic properties and transport parameters. 

Semenova, M.G. (2007). Thermodynamic analysis of the impact of molecular interactions on the functionality of food biopolymers in solution and in colloidal systems. Food Hydrocolloids, 21, 23 15. 

Various types of molecular interactions which occur in mixed mono-layers can be distinguished by simultaneous measurements of the surface pressure, potential, and fluidity of monolayers. Limitations of Goodrich s thermodynamic treatment of mixed monolayers are mentioned. Surface properties of cholesterol have been correlated with its function in biomembranes. 

Alternatively, the structure-solubility relationship estimates solubility using equations that relate solubility to the molecular structures of solutes. The structure-solubility relationship is generally regarded as an empirical method. There is no doubt that an exact theoretical method is preferred over an empirical method forthe study of solubility phenomena. However, owing to the very complicated nature of molecular interactions and the various simpliLcations used in the development of mathematical models, exact thermodynamic approaches may not always provide accurate results without an extensive study of the compound of interest. At the present time, both theoretical and empirical approaches result in similar accuracy, and can be used equally well in the estimation of solubility. 

The advantage of using antibiotics, cyclodextrins, maltodextrins and fullerenes as chiral selectors is that the enantioselectivity of the molecular interaction takes place in two places inside the cavity (internal enantioselectivity) and outside the cavity—due to the arrangement, size and type of the radicals, atoms or ions bound on the external chain of the chiral selector (external enantioselectivity) [10]. The thermodynamics of the reaction between the enantiomers and chiral selectors plays the main role in the enantioselectivity of molecular interaction. 

The necessity of introducing a combinatorial contribution to the chemical potential is a result of the neglect of size effects in the thermodynamics of pairwise interacting surface models. It also appears in lattice models that do not allow for a realistic representation of molecular sizes and are often simplified to models of equally sized lattice objects. The task of the combinatorial contribution is to represent the chemical potential of virtually homogeneous interacting objects of different size in 1 mol of a liquid mixture of a given composition with respect to the size and shape of the molecules. 

The development of the thermodynamics of thin films is related to the problem of stability of disperse systems. An important contribution to its solving are the works of the Russian scientists Derjaguin and Landau [1] and the Dutch scientists Verwey and Overbeek [2], known today as the DVLO theory. According to their concept the particular state of the thin liquid films is due to the change in the potential energy of molecular interaction in the film and the deformation of the diffuse electric layers. The thermodynamic characteristic of a state of the liquid in the thin film, as shown in Section 3.1, appears to be the dependence of disjoining pressure on film thickness, the n(/t) isotherm. The thermodynamic properties of... 

---