Refinement simultaneous energy

Jack A and M Levitt 1978. Refinement of Large Structures by Simultaneous Minimization of Energy and R-factor. Acta Crystallographica A34 931-929. 

Figure 18 shows the dependence of the activation barrier for film nucleation on the electrode potential. The activation barrier, which at the equilibrium film-formation potential E, depends only on the surface tension and electric field, is seen to decrease with increasing anodic potential, and an overpotential of a few tenths of a volt is required for the activation energy to decrease to the order of kBT. However, for some metals such as iron,30,31 in the passivation process metal dissolution takes place simultaneously with film formation, and kinetic factors such as the rate of metal dissolution and the accumulation of ions in the diffusion layer of the electrolyte on the metal surface have to be taken into account, requiring a more refined treatment. 

Various pollution prevention case histories have been documented for nonferrous metals refining industries. In particular, the actions of the AMPCO Metal Manufacturing Company, Inc., typify industry efforts to simultaneously lessen the impact of the industrial process on the environment, reduce energy consumption, and lower production costs.1... 

Jack A, Levitt M (1978) Refinement of large structures by simultaneous minimization of energy and R factor. Acta Crystallogr A 34 931-935... 

An alternative means of calculating reaction pathways is employed in so-called global methods. These methods treat the entire path as a succession of points [71] which are found simultaneously. Methods of this type (for example the conjugate peak refinement algorithm [72], available in the TRAVEL module of CHARMM, which has the advantage of requiring only first derivatives of the energy) have been used to determine reaction paths in a number of proteins [4, 73]. 

Ultimately, human being may shift to non-fossil-fuel-based energy sources such as nuclear, solar, wind, and others in the near term, however, our reliance on oil imports can be alleviated by modifying the refining process with cheap H2 produced from coal, biomass, waste, or petroleum coke via the well-known gasification and shift processes. These provide a cheaper near-term solution to cut U.S. oil imports while simultaneously reducing GHG emissions.41... 

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