Predictive kinetics properties

The rate of chemical reaction must be measured and cannot be predicted from properties of chemical species. A thorough discussion of experimental methods cannot be given at this point, since it requires knowledge of types of chemical reactors that can be used, and the ways in which rate of reaction can be represented. However, it is useful to consider the problem of experimental determination even in a preliminary way, since it provides a better understanding of the methods of chemical kinetics from the outset. 

The macroscopic properties of a material are related intimately to the interactions between its constituent particles, be they atoms, ions, molecules, or colloids suspended in a solvent. Such relationships are fairly well understood for cases where the particles are present in low concentration and interparticle interactions occur primarily in isolated clusters (pairs, triplets, etc.). For example, the pressure of a low-density vapor can be accurately described by the virial expansion,1 whereas its transport coefficients can be estimated from kinetic theory.2,3 On the other hand, using microscopic information to predict the properties, and in particular the dynamics, of condensed phases such as liquids and solids remains a far more challenging task. In these states... 

The fact that, working with these liposome systems, new things are always being discovered, is pleasant, but it also reveals how little we know about their thermodynamic and kinetic properties. It would have been impossible to predict the... 

Kinetic molecular theory first made a name for itself when scientists attempted to explain and predict the properties of gases and, in particular, how those properties changed with varying temperature and pressure. The idea emerged that the particles of matter within a gas (atoms or molecules) undergo a serious amount of motion as a result of the kinetic energy within them. 

Other novel work of Snider includes a paper36 on the kinetic theory of recombination and decay, which covers the whole range of concentrations from pure monomers to pure dimers. Thus it becomes possible to describe, in a uniform and consistent manner, the dynamical properties of a reacting gas of monomers and dimers. As well, the 1974 paper36 led to an understanding of the differences in predicted kinetic behavior if a dimer is treated as a pair of monomers. 

Molecular modeling includes a collection of computer-based tools of varying theoretical soundness, which make it possible to explain, and eventually predict, the properties of molecular systems on the basis of their composition, geometry, and electronic structure. The need for such modeling arises while studying and/or developing various chemical products and/or processes. The raison d etre of molecular modeling is provided by chemical thermodynamics and chemical kinetics, the basic facts of which are assumed to be known to the reader.1... 

The possibility of predicting thermodynamic properties of redox couples and solutes in different solvents is very important. It should be very useful to develop procedures of transferring thermodynamic data such as redox potentials from solvent to solvent. In fact, the correlation found between kinetic and thermodynamic parameters of reactions in solutions, and solvent parameters such as DN, AN, dielectric constant, etc., indicates that it may be quite feasible to draw empirical formulas which predict, for instance, redox potentials in some solvents, based on well-established data obtained experimentally with other solvents. Thus, it may be possible to define transfer parameters (AG , AH , ASf, etc.) reflecting the difference between aqueous and polar aprotic solutions in the thermodynamic properties of solutes. 

The focus of this review article will be on the interaction between macromolecules and small-molecule ligands. The discussion will first center on the thermodynamic and kinetic characteristics that are used to measure the extent of binding. Subsequently, we discuss the interactions at the atomic level that drive complex formation. Then, a discussion follows of some tools available to predict macroscopic properties from microscopic properties. We then briefly discuss macromolec-ular motions as well as various aspects of receptor-ligand that have attracted renewed attention, such as conformational selection versus induced-fit, enthalpy-entropy compensation effect, and protein allostery. 

Adsorption of Clhlorinated Volatile Organic Compounds on Hydrophobic Faujasite Correlation between the Thermodynamic and Kinetic Properties and the Prediction of Air Cleaning. Micro, andMeso Mat 25 (1998) pp.169-177. 

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