Simultaneous simulation

For the purpose of studying the effect of the inorganic matrix origin on iron protoporphyrin biomimic activity in methane oxidation to methanol the above-mentioned carriers of the acidic-basic type were used. According to data in Tables 7.4 and 7.5, mimics derived from them simultaneously simulate catalase reaction and monooxygenase function of cytochrome P-450. 

Of course, [ADPC] and [NADH]/A, do not vary independently in vivo, as in the preceding model analysis. Neither does cytoplasmic PI concentration stay fixed for varying work rates in cells. The integrated system behavior can only be captured by simultaneously simulating the generation of redox equivalents by the TCA cycle (as... 

The desired parameters caln also be obtained by simultaneous simulation and fitting of the absorbance plots at and X. An illustration of the method of simulation and fitting for determining the kinetic and spectral parameters of dihydroindolizine 1, a thermally reversible photocrome of the AB, 1< >, Ik type,52"54... 

Fig. 19. Simultaneous simulated spectral widths as a function of molecular orientation for the 6Q, and 7Q spectra of indene (1) partially oriented in liquid crystalline solution. (Reproduced with permission from ref. 62.) Points marked A-D indicate sets of orientation parameters, which simultaneously satisfy the observed experimental spectral widths of both the 6Q and 7Q spectra.

In NMR-SIM, simulations are based on the definition of either a single spin system or two or more spin systems. The simultaneous simulation of several independent spin systems becomes relevant if molecules with two or more mutually isolated spin systems are investigated or if the spectrum of two or more compounds have to be described. In the latter case it is also necessary to include the concentration ratio for the correct correlation of intensities and integrals. Even for a chemically pure compound the definition of several spin systems is necessary to completely define the molecule if the structure contains NMR active isotope of low natural abundance e.g. NMR-SIM... 

The MEMEPhys numerical algorithm was developed by combining a C language code with Matlab-Simulink and Comsol Multiphysics commercial software. This algorithm contains an in-house temporal multi-scale solver (variable time step) developed by the author, which allows management of simultaneously simulated processes occurring at different time scales (e.g. 

The results presented separately for the FCC reactor and the regenerator in Sections 13.8.2 and 13.8.4, respectively, were, in fact, obtained from their simultaneous simulation along the lines given here. 

An important part of the analysis of the structure of the WOC reviewed by Peloquin and Britt is a multi-author report by these and other workers who studied CW EPR (perpendicular and parallel mode) at X-band and Mn ESE-ENDOR (Davies) at ca. 10 GHz on the S2 EPR signal of PS II, out of which arose the trimer-monomer model. It is reported that four effective Mn hyperfine matrices are required to simulate the experimental data, by using a constrained approach to the simultaneous simulations of both types of experiment. Thus, for untreated and MeOH-treated PS II centres, the effective hyperfine components Ax, Ar, Az) in MHz are - 232, -232, - 270 200,200,250 - 311, - 311, - 270 180,180, 240, and for NHs-treated PS II the equivalent effective parameters are 208, 208, 158 -150, -150, -112 222, 222, 172 -295, -315, -390 MHz. Importantly, it was shown that the light-minus-dark S2-state spectrum measured with electron spin echo corresponded to that measured by CW EPR. 

Thanos Panagiotopoulos developed an ingenious method to compute phase equilibria of fluids. The basic idea is to simultaneously simulate samples of two bulk phases in equiUbrium. 

---