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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 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.

  4. 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 ...

  5. 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 ...

  6. Molecular dynamics - Wikipedia

    en.wikipedia.org/wiki/Molecular_dynamics

    A molecular dynamics simulation requires the definition of a potential function, or a description of the terms by which the particles in the simulation will interact. In chemistry and biology this is usually referred to as a force field and in materials physics as an interatomic potential.

  7. Molecular graph - Wikipedia

    en.wikipedia.org/wiki/Molecular_graph

    In some important cases (topological index calculation etc.) the following classical definition is sufficient: a molecular graph is a connected, undirected graph which admits a one-to-one correspondence with the structural formula of a chemical compound in which the vertices of the graph correspond to atoms of the molecule and edges of the ...

  8. Reaction–diffusion system - Wikipedia

    en.wikipedia.org/wiki/Reaction–diffusion_system

    Reaction–diffusion systems are naturally applied in chemistry. However, the system can also describe dynamical processes of non-chemical nature. Examples are found in biology, geology and physics (neutron diffusion theory) and ecology. Mathematically, reaction–diffusion systems take the form of semi-linear parabolic partial differential ...

  9. More O'Ferrall–Jencks plot - Wikipedia

    en.wikipedia.org/wiki/More_O'Ferrall–Jencks_plot

    In this type of plot (Figure 1), each axis represents a unique reaction coordinate, the corners represent local minima along the potential surface such as reactants, products or intermediates and the energy axis projects vertically out of the page. Changing a single reaction parameter can change the height of one or more of the corners of the plot.