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  2. Reaction coordinate - Wikipedia

    en.wikipedia.org/wiki/Reaction_coordinate

    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 ...

  3. Energy profile (chemistry) - Wikipedia

    en.wikipedia.org/wiki/Energy_profile_(chemistry)

    Figure 6:Reaction Coordinate Diagrams showing reactions with 0, 1 and 2 intermediates: The double-headed arrow shows the first, second and third step in each reaction coordinate diagram. In all three of these reactions the first step is the slow step because the activation energy from the reactants to the transition state is the highest.

  4. Transition state theory - Wikipedia

    en.wikipedia.org/wiki/Transition_state_theory

    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 ...

  5. Metadynamics - Wikipedia

    en.wikipedia.org/wiki/Metadynamics

    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.

  6. Potential energy surface - Wikipedia

    en.wikipedia.org/wiki/Potential_energy_surface

    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.

  7. Population balance equation - Wikipedia

    en.wikipedia.org/wiki/Population_balance_equation

    Consider the average number of particles with particle properties denoted by a particle state vector (x,r) (where x corresponds to particle properties like size, density, etc. also known as internal coordinates and, r corresponds to spatial position or external coordinates) dispersed in a continuous phase defined by a phase vector Y(r,t) (which again is a function of all such vectors which ...

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  9. Rate-determining step - Wikipedia

    en.wikipedia.org/wiki/Rate-determining_step

    Another example is the unimolecular nucleophilic substitution (S N 1) reaction in organic chemistry, where it is the first, rate-determining step that is unimolecular. A specific case is the basic hydrolysis of tert-butyl bromide (t-C 4 H 9 Br) by aqueous sodium hydroxide. The mechanism has two steps (where R denotes the tert-butyl radical t-C ...