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In chemistry, a reaction coordinate [1] is an abstract one-dimensional coordinate chosen to represent progress along a reaction pathway. Where possible it is usually a geometric parameter that changes during the conversion of one or more molecular entities, such as bond length or bond angle. For example, in the homolytic dissociation of ...
Figure 1: Reaction Coordinate Diagram: Starting material or reactant A convert to product C via the transition state B, with the help of activation energy ΔG ≠, after which chemical energy ΔG° is released. Qualitatively, the reaction coordinate diagrams (one-dimensional energy surfaces) have numerous applications.
The transition state is a maximum in the reaction coordinate and a minimum in the coordinate perpendicular to the reaction path. The advance of time describes a trajectory in every reaction. Depending on the conditions of the reaction the process will show different ways to get to the product formation plotted between the 2 axes.
By modeling reactions as Langevin motion along a one dimensional reaction coordinate, Hendrik Kramers was able to derive a relationship between the shape of the potential energy surface along the reaction coordinate and the transition rates of the system. The formulation relies on approximating the potential energy landscape as a series of ...
In a reaction coordinate, the transition state is the configuration at the maximum of the diagram while the activated complex can refer to any point near the maximum. Transition state theory (also known as activated complex theory) studies the kinetics of reactions that pass through a defined intermediate state with standard Gibbs energy of ...
In physics and chemistry, a degree of freedom is an independent physical parameter in the chosen parameterization of a physical system.More formally, given a parameterization of a physical system, the number of degrees of freedom is the smallest number of parameters whose values need to be known in order to always be possible to determine the values of all parameters in the chosen ...
Metadynamics (MTD; also abbreviated as METAD or MetaD) is a computer simulation method in computational physics, chemistry and biology.It is used to estimate the free energy and other state functions of a system, where ergodicity is hindered by the form of the system's energy landscape.
The Damköhler numbers (Da) are dimensionless numbers used in chemical engineering to relate the chemical reaction timescale (reaction rate) to the transport phenomena rate occurring in a system. It is named after German chemist Gerhard Damköhler , who worked in chemical engineering, thermodynamics, and fluid dynamics. [ 1 ]