Molecular theory and simulation

Hummer, G., Pratt, L. R., and Garcia, A. E. (1998c). Molecular theories and simulation of ions and polar molecules in water./. Phys. Chem. A 102, 7885-7895. 

David B. Graves and Cameron F. Abrams, Molecular Dynamics Simulations if Ion-Surface Interactions with Applications to Plasma Processing Christian M. Lastoskie and Keith E. Gubbins, Characterization of Porous Materials Using Molecular Theory and Simulation... 

Christian M. Lastoskie and Keith E, Gubbins, Characterization of Porous Materials Using Molecular Theory and Simulation... 

Lastoskie, C.M. Gubbins, K.E. Characterization of porous materials using molecular theory and simulation. In Molecular Modeling and Theory in Chemical Engineering Chakraborty, A.K., Ed. Academic Press New York, 2001 149-201. 

CHARACTERIZATION OF POROUS MATERIALS USING MOLECULAR THEORY AND SIMULATION... 

Qne promising approach to predicting aqueous solubility is to calculate it directly from theory and/or molecular simulation. In this chapter, we will discuss the different molecular theory and simulation-based approaches that have been used to calculate the intrinsic aqueous solubility of drug-like molecules. We also devote some of this chapter to the computation of other thermodynamic parameters that are required for the prediction of solubility such as hydration and sublimation free energies. Moreover, since a lack of accurate experimental data is currently a limiting factor in developing and testing all classes of computational solvent models, we also discuss methods to measure solubility and the extent and reliability of available data. 

In recent years, the development of cubic equations of state has benefited by parallel developments in applied statistical mechanics, molecular theory and simulation, primarily with respect to intermolecular interactions. Furthermore, the accumulated experience with cubic equations of state, the large databases with optimum pure component and binary interaction parameters and the familiarity of applied scientists, chemical and process engineers in industry guarantee that these models will retain their leading position in applied research and development in the years to come. 

Molecular theory and simulation build on a foundation of atomic and molecular-level postulates (e.g. orbital models with varying degrees of complexity and approximations) to describe phenomena at molecular length scales. Descriptions on longer scales of space and time are possible but become limited by computational throughput at scales far less than the macroscopic. Extrapolation from molecular to macroscopic behaviour can yield great insight, albeit qualitative. 

Molecular Theories and Simulation of Ions and Polar Molecules in Water. 

Y. V. Kudryavtsev, E. N. Govorun, A. D. Litmanovich, and H. R. Fischer. Pol5mier melt intercalation in clay modified by diblock copolymers. Macro-molecular Theory and Simulations, 13 5 (2004), 392-399. 

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