Configuration development potential space

The pore-scale model provides the basis for development of a statistical framework for upscaling from a single pore to a sample of variably saturated porous medium. The statistical distribution of pore sizes is modeled as a gamma distribution with the expected values of liquid configuration in pore space calculated from geometrical and chemical potential considerations within the statistical framework. Model predictions compare favorably with measured retention data, yielding similarly close fits to data as the widely used van Genuchten parametric model. Liquid-vapor interfacial area as a function of chemical potential is readily calculated from estimated retention parameters. Comparisons of calculated inter-... 

The application of potentials to two electrodes simultaneously introduces the possibility of systematically exploring the potential space to measure 2D voltammograms. For reversible redox systems without coupled chemical reactions only insignificant additional information is obtained, however, for irreversible and chemically more complex systems this could develop into a useful mechanistic analysis tool. The case of reversible electron transfer for the one-electron reduction of RufKHs) " " at dual hemisphere gold electrodes is highlighted in Fig. 6. Asymmetry in the 2D differential pulse voltammetry plots here reflects asymmetry in the dual hemisphere electrode configuration. ... 

In his early survey of computer experiments in materials science , Beeler (1970), in the book chapter already cited, divides such experiments into four categories. One is the Monte Carlo approach. The second is the dynamic approach (today usually named molecular dynamics), in which a finite system of N particles (usually atoms) is treated by setting up 3A equations of motion which are coupled through an assumed two-body potential, and the set of 3A differential equations is then solved numerically on a computer to give the space trajectories and velocities of all particles as function of successive time steps. The third is what Beeler called the variational approach, used to establish equilibrium configurations of atoms in (for instance) a crystal dislocation and also to establish what happens to the atoms when the defect moves each atom is moved in turn, one at a time, in a self-consistent iterative process, until the total energy of the system is minimised. The fourth category of computer experiment is what Beeler called a pattern development... 

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