Energy long-term

The purpose of chemical processes is not to make chemicals The purpose is to make money. However, the profit must he made as part of a sustainable industrial activity which retains the capacity of ecosystems to support industrial activity and life. This means that process waste must be taken to its practical and economic minimum. Relying on methods of waste treatment is usually not adequate, since waste treatment processes tend not so much to solve the waste problem but simply to move it from one place to another. Sustainable industrial activity also means that energy consumption must be taken to its practical and economic minimum. Chemical processes also must not present significant short-term or long-term hazards, either to the operating personnel or to the community. 

These various techniques were recently applied to molecular simulations [11, 20]. Both of these articles used the rotation matrix formulation, together with either the explicit reduction-based integrator or the SHAKE method to preserve orthogonality directly. In numerical experiments with realistic model problems, both of these symplectic schemes were shown to exhibit vastly superior long term stability and accuracy (measured in terms of energy error) compared to quaternionic schemes. 

Long term simulations require structurally stable integrators. Symplec-tic and symmetric methods nearly perfectly reproduce structural properties of the QCMD equations, as, for example, the conservation of the total energy. We introduced an explicit symplectic method for the QCMD model — the Pickaback scheme— and a symmetric method based on multiple time stepping. 

For long-term simulations, it generally proves advantageous to consider numerical integrators which pass the structural properties of the model onto the calculated solutions. Hence, a careful analysis of the conservation properties of QCMD model is required. A particularly relevant constant of motion of the QCMD model is the total energy of the system... 

One drawback to a molecular dynamics simulation is that the trajectory length calculated in a reasonable time is several orders of magnitude shorter than any chemical process and most physical processes, which occur in nanoseconds or longer. This allows yon to study properties that change w ithin shorter time periods (such as energy finctnations and atomic positions), but not long-term processes like protein folding. 

The geologic aspects of waste disposal (24—26), proceedings of an annual conference on high level waste management (27), and one from an annual conference on all types of radioactive waste (28) are available. An alternative to burial is to store the spent fuel against a long-term future energy demand. Uranium and plutonium contained in the fuel would be readily extracted as needed. 

The solutions are most stable above pH 11 where the decomposition rate is nearly independent of pH. In this region, the decomposition rate has a second-order dependence on the concentration of hypochlorite. It also increases with increa sing ionic strength. Thus concentrated solutions decompose much faster than dilute solutions. Because of an unusually high activation energy, the decomposition rate increases greatiy with temperature. Nevertheless, solutions with less than about 6% available chlorine and a pH above 11 have acceptable long-term stabiUty below about 30°C. 

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