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Collision theory can be applied to reactions in solution; in that case, the solvent cage has an effect on the reactant molecules, and several collisions can take place in a single encounter, which leads to predicted preexponential factors being too large. ρ values greater than unity can be attributed to favorable entropic contributions.
In chemistry, solvent effects are the influence of a solvent on chemical reactivity or molecular associations. Solvents can have an effect on solubility , stability and reaction rates and choosing the appropriate solvent allows for thermodynamic and kinetic control over a chemical reaction.
The solvent is modelled as a set of point particles of mass with continuous coordinates and velocities .The simulation consists of streaming and collision steps. During the streaming step, the coordinates of the particles are updated according to
When collision theory is applied to reactions in solution, the solvent cage has an effect on the reactant molecules, as several collisions can take place in a single encounter, which leads to predicted preexponential factors being too large. ρ values greater than unity can be attributed to favorable entropic contributions.
The typical lifetime of a solvent cage is 10-11 seconds. [7] Many manifestations of the cage effect exist. [8] In free radical polymerization, radicals formed from the decomposition of an initiator molecule are surrounded by a cage consisting of solvent and/or monomer molecules. [6]
Diffusion control is more likely in solution where diffusion of reactants is slower due to the greater number of collisions with solvent molecules. Reactions where the activated complex forms easily and the products form rapidly are most likely to be limited by diffusion control. Examples are those involving catalysis and enzymatic reactions.
A real world molecular system is unlikely to be present in vacuum. Jostling of solvent or air molecules causes friction, and the occasional high velocity collision will perturb the system. Langevin dynamics attempts to extend molecular dynamics to allow for these effects.
Transition state theory explains the dynamics of reactions. The theory is based on the idea that there is an equilibrium between the activated complex and reactant molecules. The theory incorporates concepts from collision theory, which states that for a reaction to occur, reacting molecules must collide with a minimum energy and correct ...