Not available

Unfortunately, good binary data are often not available, and no model, including the modified UNIQUAC equation, is entirely adequate. Therefore, we require a calculation method which allows utilization of some ternary data in the parameter estimation such that the ternary system is well represented. A method toward that end is described in the next section. 

The subroutine is well suited to the typical problems of liquid-liquid separation calculations wehre good estimates of equilibrium phase compositions are not available. However, if very good initial estimates of conjugate-phase compositions are available h. priori, more effective procedures, with second-order convergence, can probably be developed for special applications such as tracing the entire boundary of a two-phase region. 

FORMAT ( 1 HO,5OHL10UID PHASE MODEL NOT AVAILABLE FOR ILIQ EQUAL TQ, 13 )... 

ERF error flag, integer variable normally zero ERF= 1 indicates parameters are not available for one or more binary pairs in the mixture ERF = 2 indicates no solution was obtained ERF = 3 or 4 indicates the specified flash temperature is less than the bubble-point temperature or greater than the dew-point temperature respectively ERF = 5 indicates bad input arguments. 

Very often the choice is not available. For example, if reactor temperature is above the critical temperature of the chemical species, then the reactor must be gas phase. Even if the temperature can be lowered below critical, an extremely high pressure may be required to operate in the liquid phase. 

If indirect heat transfer is used with a large temperature difference to promote high rates of cooling, then the cooling fluid (e.g., boiling water) is fixed by process requirements. In this case, the heat of reaction is not available at the temperature of the reactor effluent. Rather, the heat of reaction becomes available at the temperature of the quench fluid. Thus the feed stream to the reactor is a cold stream, the quench fluid is a hot stream, and the reactor effluent after the quench is also a hot stream. 

When direct measurement is not available, the molecular weight can be estimated by two different means ... 

Sufficiently accurate thermodynamic models used for calculating these equilibria are not available In simulation programs. It Is generally not recommended to use the models proposed. Only a specific study based on accurate experimental results and using a model adapted to the case will succeed. 

A novel optimization approach based on the Newton-Kantorovich iterative scheme applied to the Riccati equation describing the reflection from the inhomogeneous half-space was proposed recently [7]. The method works well with complicated highly contrasted dielectric profiles and retains stability with respect to the noise in the input data. However, this algorithm like others needs the measurement data to be given in a broad frequency band. In this work, the method is improved to be valid for the input data obtained in an essentially restricted frequency band, i.e. when both low and high frequency data are not available. This... 

Often an unit impulse is not available as a signal to get the impulse response function g(x). Therefore an other characteristic signal, the unit step, is be used. 

Another efficient and practical method for exact 3D-reconstruction is the Grangeat algorithm [11]. First the derivative of the three-dimensional Radon transfomi is computed from the Cone-Beam projections. Afterwards the 3D-Object is reconstructed from the derivative of the Radon transform. At present time this method is not available for spiral orbits, instead two perpendicular circular trajectories are suitable to meet the above sufficiency condition. 

As data of the binary diflfiision coefficient Dam(P> tne not available in many cases, one has to resort to taking the solvent self-diflfiision coefficient Dy p,T) which requires rescaling in the low-pressure regime according to... 

As a multidimensional PES for the reaction from quantum chemical calculations is not available at present, one does not know the reason for the surprismg barrier effect in excited tran.s-stilbene. One could suspect diat tran.s-stilbene possesses already a significant amount of zwitterionic character in the confomiation at the barrier top, implying a fairly Tate barrier along the reaction path towards the twisted perpendicular structure. On the other hand, it could also be possible that die effective barrier changes with viscosity as a result of a multidimensional barrier crossing process along a curved reaction path. 

The thennalization stage of this dissociation reaction is not amenable to modelling at the molecular dynamics level becanse of the long timescales required. For some systems, snch as O2 /Pt(l 11), a kinetic treatment is very snccessfiil [77]. However, in others, thennalization is not complete, and the internal energy of the molecnle can still enliance reaction, as observed for N2 /Fe(l 11) [78, 79] and in tlie dissociation of some small hydrocarbons on metal snrfaces [M]- A detailed explanation of these systems is presently not available. 

In modem quantum chemistry packages, one can obtain moleculai basis set at the optimized geometry, in which the wave functions of the molecular basis are expanded in terms of a set of orthogonal Gaussian basis set. Therefore, we need to derive efficient fomiulas for calculating the above-mentioned matrix elements, between Gaussian functions of the first and second derivatives of the Coulomb potential ternis, especially the second derivative term that is not available in quantum chemistry packages. Section TV is devoted to the evaluation of these matrix elements. 

A challenging task in material science as well as in pharmaceutical research is to custom tailor a compound s properties. George S. Hammond stated that the most fundamental and lasting objective of synthesis is not production of new compounds, but production of properties (Norris Award Lecture, 1968). The molecular structure of an organic or inorganic compound determines its properties. Nevertheless, methods for the direct prediction of a compound s properties based on its molecular structure are usually not available (Figure 8-1). Therefore, the establishment of Quantitative Structure-Property Relationships (QSPRs) and Quantitative Structure-Activity Relationships (QSARs) uses an indirect approach in order to tackle this problem. In the first step, numerical descriptors encoding information about the molecular structure are calculated for a set of compounds. Secondly, statistical and artificial neural network models are used to predict the property or activity of interest based on these descriptors or a suitable subset. 

It is remarkable that only two descriptors were needed in this method. However, this equation is mostly only of historical interest as it is of little use in modem dmg and combinatorial library design because it requires a knowledge of the compound s experimental melting point which is not available for virtual compounds. Several methods exist for estimating log P [1-14], but only a few inroads have been made into the estimation of melting points. The melting point is a key index of the cohesive interactions in the solid and is still difficult to estimate. 

The Raffenelti format is not available w-lieii performing MP2 and Cl calcu lation s. 

However, th ese alternative methods can be on ly applied to certain elements. For example, the projected CXDO/IXDOi may be used only for molecular system s with atom ic n iiin bers less than or ct nal to IS (Ari. Elements beyond IS are not available in the projected CXDO/IXD(f initial guess. 

I ticse values are from the same referenecs as 2r If a value is not available, a default value of 0.1 keal/mol is used. 

If a vacuum-distillation apparatus is not available for the above preparation, the crude product may be distilled at atmospheric pressure and the acetoacetate collected as the fraction boiling at i75 -i85 . A pure preparation cannot be obtained in this way, however, because the ester decomposes slightly when distilled at atmospheric pressure. 

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