Typical Coordination Procedure

Division had approved pre-AFE spending to begin production facility at the 

Final AFE approval is expected by production should start no 

The economics of the product indicate that low capital cost is (is not) more important than low operating costs. 

The most cost-effective schedule will be determined during AFE preparation but all schedule improving measures that could have an adverse effect on capital cost must have specific management approval. 

In order to minimize cost through the most effective use of in-house personnel, we will follow the small project approach acting as general contractor and subcontract engineering and construction services on a discrete basis as required. 

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More detailed descriptions of responsibilities, including those of the additional team members, can be found in the typical coordination procedure in Appendix C... 

Type 2 coordination is more prevalent and commonly used for all industrial applications. Below, we concentrate on coordination Type 2, permitting the least damage and longer service life. This coordination can safely withstand normal fluctuations in system parameters and operating conditions during normal working. It is always advisable to verify the authenticity of the coordination in a laboratory. For procedure, to establish the type of co-ordination, refer to lEC 60298. To achieve the required precise coordination we discuss a few typical cases below. 

Typical syntheses of Co(III)-amino acid, amino acid ester, and dipeptide ester chelates are described below. The NMR spectra of the isolated products were in accord with expectation. The procedures given here are generally applicable, except for that given for [Co(en)2((iS)-GluOBzl)]I2. If this method is used to coordinate amino acids that are only partially soluble in Me2SO, more forcing conditions (extended reaction times, 1-5 h, 50-60°C) may be required. Dipeptide ester complexes are not always as amenable as [Co(en)2 (Val-GlyOEt)]I3 to crystallization from water. 

The agreement is typical but on reflection not surprising indeed if the observed and calculated parameters differed significantly one should suspect the structure determination (as it would imply unusual bond lengths). It is well to recall too that in the early days of X-ray diffraction, when it was difficult to determine the coordinates of light atoms, they were often obtained by just this procedure. 

There are a few points with respect to this procedure that merit discussion. First, there is the Hessian matrix. With elements, where n is the number of coordinates in the molecular geometry vector, it can grow somewhat expensive to construct this matrix at every step even for functions, like those used in most force fields, that have fairly simple analytical expressions for their second derivatives. Moreover, the matrix must be inverted at every step, and matrix inversion formally scales as where n is the dimensionality of the matrix. Thus, for purposes of efficiency (or in cases where analytic second derivatives are simply not available) approximate Hessian matrices are often used in the optimization process - after aU, the truncation of the Taylor expansion renders the Newton-Raphson method intrinsically approximate. As an optimization progresses, second derivatives can be estimated reasonably well from finite differences in the analytic first derivatives over the last few steps. For the first step, however, this is not an option, and one typically either accepts the cost of computing an initial Hessian analytically for the level of theory in use, or one employs a Hessian obtained at a less expensive level of theory, when such levels are available (which is typically not the case for force fields). To speed up slowly convergent optimizations, it is often helpful to compute an analytic Hessian every few steps and replace the approximate one in use up to that point. For really tricky cases (e.g., where the PES is fairly flat in many directions) one is occasionally forced to compute an analytic Hessian for every step. 

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