Energy-based modeling

C. BatUe and A. Doria-Cerezo. Energy-based modelling and simulation of the interconnection of a back-to-back converter and a doubly-fed induction machine. In Proceeding of the 2006 American Control Conference, Minneapolis, MN, 2006. 

Bahadur V, Garimella SVJ (2006) An energy-based model for electrowetting-induced droplet actuation. J Micromech Microeng 16 1494-1503... 

Polymer International 41,No.l, Sept.1996, p.23-33 MECHANISM OF MIXING IN INTERNAL MIXER AND ENERGY-BASED MODELLING... 

Furthermore, QSPR models for the prediction of free-energy based properties that are based on multilinear regression analysis are often referred to as LFER models, especially, in the wide field of quantitative structure-activity relationships (QSAR). 

C Wilson, LM Gregoret, DA Agard. Modeling side-chain conformation for homologous proteins using an energy-based rotamer search. J Mol Biol 229 996-1006, 1993. 

Johnson, Kendall and Roberts used an energy-based contact mechanics approach to understand particle adhesion. In their theory, they deviated from the earlier Derjaguin and Krupp models by assuming that tensile stresses are present... 

If energy is supplied to or extracted from a layer within the component, finite-difference models or problem-adapted one-dimensional response-factor- based models have to be used. 

Figure 4.8 Potential-dependent reaction energies for water dissociation to form OH, O, and H over Pt(l 11). (a) Energy curves based on the full charge model the nonlinearity of these plots expresses the capacitance of the interface, (b) Differences of the curves indicate the reaction energies. The nonlinear terms cancel almost completely. The dashed lines indicate predictions made from the linear model, whereas the solid lines are predictions made from a fuU solvation/ charge-based model [Rossmeisl et al., 2006].

At the center of the approach taken by Thomas and Fermi is a quantum statistical model of electrons which, in its original formulation, takes into account only the kinetic energy while treating the nuclear-electron and electron-electron contributions in a completely classical way. In their model Thomas and Fermi arrive at the following, very simple expression for the kinetic energy based on the uniform electron gas, a fictitious model system of constant electron density (more information on the uniform electron gas will be given in Section 6.4) ... 

Since electrostatic effects dominate the thermodynamic cycle as shown in Figure 10-2, major development efforts have focused on the calculation of electrostatic energy for transferring the neutral and charged forms of the ionizable group from water with dielectric constant of about 80 to the protein with a low dielectric constant (see later discussions). This led to the development of continuum based models, where water and protein are described as uniform dielectric media, and enter into the linearized Poisson-Boltzmann (PB) electrostatic equation,... 

Wu, D. Kofke, D. A., Asymmetric bias in free-energy perturbation measurements using two Hamiltonian-based models, Phys. Rev. E 2004, 70, 066702... 

Contributions to pressure drop have also been studied by lattice Boltzmann simulations. Zeiser et al. (2002) postulated that dissipation of energy was due to shear forces and deformational strain. The latter mechanism is usually missed by capillary-based models of pressure drop, such as the Ergun equation, but may be significant in packed beds at low Re. For a bed of spheres with N — 3, they found that the dissipation caused by deformation was about 50% of that... 

---