Simulations energy time series

Fig. 4.4. Time series of potential energy E from (a) the conventional isobaric-isothermal MD simulation at To = 240 K and Vo = 0.1 MPa (b) the conventional isobaric-isothermal MD simulation at To = 298 K and Vo = 0.1 MPa (c) the conventional isobaric-isothermal MD simulation at To = 298 K and Vo = 300 MPa and (d) the multibaric-multithermal MD simulation...

Once the data of a chemical production plant is collected, the basic type of model is specified, i.e. SISO, SIMO, MISO or MIMO. When deciding on the basic model type the number of relevant measures has to be determined. A lot of variables may affect the performance of a chemical production plant (e.g. product flows, atmospheric conditions, energy ffows). Among these, the relevant variables need to be extracted. Relevance refers to the use of time series models within the simulation environment and prerequisites to build an appropriate model of the production process. For the final simulation model, main chemicals (raw, intermediate, and final chemicals) of the studied production system are fixed parts of the time series models. Prom the remaining variables (such as energy flows or auxiliary chemical flows), variables are included which yield a relevant improvement of the accuracy of the final time series model. If a variable cannot improve the final model s accuracy, it should be dropped from the analysis to avoid over-specification. ... 

N. K. Lin and W. H. Hartt, "Time Series Simulations of Wide-Band Spectra for Fatigue Tests of Offshore Structures", J. of Energy Resources Technology, Vol. 106, 1984, p. 466. 

Miliimum Gibbs FVee Energy Reactor This is another common form of the equilibrium reactor. In the Gibbs reactor, the oudet stream conposition is calculated by a free energy minimization technique. Usually data are available from the simulator s databank to do these calculations. The only input data required are the list of conponents that one anticipates in the output from the reactor. In this mode the equilibrium conversion that would occur for an infinite residence time is calculated. Batch Reactor This reactor type is similar to the kinetic reactor (and requires the same kinetics input), except that it is batch. The volume of the reactor is specified. The feeds, oudets flows, and reactor tenperature (or heat duty) are scheduled (i.e., they are specified as time series). 

A series of simulations were performed to study the effect of variables such as initiator concentration, initiator half-life and activation energy on the optimum temperature and optimum time. It was assumed that initially the polymerization mixture contained S volume percent monomer, the rest of the mixture being solvent and polymer formed earlier. It was required to reduce the monomer concentration from S volume percent to 0.S volume percent in the minimum possible time. The kinetic and tbeimodyamnic parameters used are similar to those of free radical polymerization of MMA. The parameter values are given in Appendix B. 

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