Search results
Results from the WOW.Com Content Network
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 ...
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.
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.
In the theory of many-particle systems, Jacobi coordinates often are used to simplify the mathematical formulation. These coordinates are particularly common in treating polyatomic molecules and chemical reactions, [3] and in celestial mechanics. [4] An algorithm for generating the Jacobi coordinates for N bodies may be based upon binary trees. [5]
Poisson's equation is an elliptic partial differential equation of broad utility in theoretical physics. For example, the solution to Poisson's equation is the potential field caused by a given electric charge or mass density distribution; with the potential field known, one can then calculate the corresponding electrostatic or gravitational ...
This is accomplished by solving heat equations in both regions, subject to given boundary and initial conditions. At the interface between the phases (in the classical problem) the temperature is set to the phase change temperature. To close the mathematical system a further equation, the Stefan condition, is required. This is an energy balance ...
where the ξ i are the fiber coordinates on the cotangent bundle induced by the coordinate differentials dx i. Although this is defined using a particular coordinate system, the transformation law relating the ξ i and the x i ensures that σ P is a well-defined function on the cotangent bundle. The function σ P is homogeneous of degree k in ...
In mathematics and physics, Laplace's equation is a second-order partial differential equation named after Pierre-Simon Laplace, who first studied its properties.This is often written as = or =, where = = is the Laplace operator, [note 1] is the divergence operator (also symbolized "div"), is the gradient operator (also symbolized "grad"), and (,,) is a twice-differentiable real-valued function.