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In vector calculus, divergence is a vector operator that operates on a vector field, producing a scalar field giving the quantity of the vector field's source at each point. More technically, the divergence represents the volume density of the outward flux of a vector field from an infinitesimal volume around a given point.
We assume that is well behaved and that we can reverse the order of integration. Also, recall that flow is normal to the unit area of the cell. Now, since in one dimension , we can apply the divergence theorem, i.e. =, and substitute for the volume integral of the divergence with the values of () evaluated at the cell surface (edges / and + /) of the finite volume as follows:
Generically, these equations state that the divergence of the flow of the conserved quantity is equal to the distribution of sources or sinks of that quantity. The divergence theorem states that any such continuity equation can be written in a differential form (in terms of a divergence) and an integral form (in terms of a flux). [12]
The boundary side coefficient is set to zero (cutting the link with the boundary) and the flux crossing this boundary is introduced as a source which is appended to any existing and terms. Subsequently the resulting set of equations is solved to obtain the two dimensional distribution of the property φ {\displaystyle \varphi {}}
The difference between states A and B may be in the atom types involved, in which case the ΔF obtained is for "mutating" one molecule onto another, or it may be a difference of geometry, in which case one obtains a free-energy map along one or more reaction coordinates. This free-energy map is also known as a potential of mean force (PMF).
To be able to calculate this time evolution, one needs to know how to calculate the flux. This section explores the simplest hypothesis: flux is linearly related to the concentration difference (just as for molecular diffusion). This also comes as the most intuitive guess from the analysis just made. Flux is in principle a vector.
Fick's first law relates the diffusive flux to the gradient of the concentration. It postulates that the flux goes from regions of high concentration to regions of low concentration, with a magnitude that is proportional to the concentration gradient (spatial derivative), or in simplistic terms the concept that a solute will move from a region of high concentration to a region of low ...
Bottom: Field line through a curved surface, showing the setup of the unit normal and surface element to calculate flux. To calculate the flux of a vector field F (red arrows) through a surface S the surface is divided into small patches dS. The flux through each patch is equal to the normal (perpendicular) component of the field, the dot ...