Two-Step Methods

The %HIA, on a scale between 0 and 100%, for the same dataset was modeled by Deconinck et al. with multivariate adaptive regression splines (MARS) and a derived method two-step MARS (TMARS) [38]. Among other Dragon descriptors, the TMARS model included the Tig E-state topological parameter [25], and MARS included the maximal E-state negative variation. The average prediction error, which is 15.4% for MARS and 20.03% for TMARS, shows that the MARS model is more robust in modeling %H1A. 

Both can lead to economic production. With the popular brown or white coffee-cup the second method (two steps) has, apparently, won the competition. Transparent PS cups are mostly injection-moulded. 

Figure 2. Model-adaptation method Two-step approaeh...

Clinical Condition Direct Equilibrium Dialysis/RIA Other Index Methods Two-Step Methods Analogue Methods... 

In the classical method, two steps are involved in the analysis. First, the water equivalence of the KF reagent (Titer T) is determined. Then, the water contained in the sample is measured. As for many volumetric measurements it is possible to follow either a method of direct titration or back titration. In the direct titration the end point is reached by gradual addition of the KF reagent. By back titration, an excess of this reagent is introduced, then the excess is measured using a non-anhydrous solvent for which the water equivalence has been determined by pre-titration and which has subsequently been placed in the burette. 

A limited number of methods have been developed for the preparation of metal-polymer nanocomposites. Usually, such techniques consist of highly specific approaches, which can be classified as in situ and ex situ methods. In the in situ methods, two steps are needed First, the monomer is polymerized in solution, with metal ions introduced before or after polymerization. Then metal ions in the polymer matrix are reduced chemically, thermally, or by UV irradiation. In the ex situ processes, the metal nanoparticles are chemically synthesized, and their surface is organically passivated. The derivatized nanoparticles are dispersed into a polymer solution or liquid monomer that is then polymerized. 

Educt Product One-step method Two-step method Step 1 Step 2 ... 

The authors have developed a new method (two-step heating initial firing at 900-1,000°C and second refiring at 600-800°C) for synthesizing the spinel-type cathode material. We have succeeded in the preparation of spinels, which satisfy the above three conditions at the same time. 

Furthermore Li et al. reported the use of a novel method (Two-Step Method, TSM) to investigate the modification process in preparation of rubber, silica, and bis(3-triethoxysilylpropyl) tetrasulfide (TESPT). The TSM modification indicated that the TESPT hydrolyzed firstly to generate the silanol (Si-OBT), and the silanol reacted with the hydroxyl groups on the surface of siUca. The properties of modified silica were studied and results exhibited the advantages of TSM, and also revealed that 8 % TESPT amount was suitable than 12 and 15 % TESPT amount [120]. 

In simple relaxation (the fixed approximate Hessian method), the step does not depend on the iteration history. More sophisticated optimization teclmiques use infonnation gathered during previous steps to improve the estimate of the minunizer, usually by invoking a quadratic model of the energy surface. These methods can be divided into two classes variable metric methods and interpolation methods. 

Another way to overcome the step-size restriction fc < is to use multiple-time-stepping methods [4] or implicit methods [17, 18, 12, 3). In this paper, we examine the latter possibility. But for large molecular systems, fully implieit methods are very expensive. For that reason, we foeus on the general class of scmi-implicit methods depicted in Fig. 1 [12]. In this scheme. Step 3 of the nth time step ean be combined with Step 1 of the (n - - l)st time step. This then is a staggered two-step splitting method. We refer to [12] for further justification. 

Since the first formulation of the MO-LCAO finite basis approach to molecular Ilartree-Pock calculations, computer applications of the method have conventionally been implemented as a two-step process. In the first of these steps a (large) number of integrals — mostly two-electron integrals — arc calculated and stored on external storage. Th e second step then con sists of the iterative solution of the Roothaan equations, where the integrals from the first step arc read once for every iteration. 

The Leimgruber-Batcho synthesis is a two-step method which provides indoles that arc substituted only in the benzene ring. The method was initially disclosed in a patent[l] and a representative procedure is available in Organic Syntheses[2]. A review of the reaction is available[3]. The reaction involves... 

A two-step synthesis of indoles from o-nitrobenzaldehydes proceeds by condensation with nitromcthanc followed by reductive cyclization. Like the Leim-gruber Batcho method, the principal application of the reaction is to indoles with only carbocyclic substituents. The forniation of the o,p-dinitrostyrenes is usually done under classical Henry condensation conditions but KF/18-crown-6 in propanol was found to be an advantageous reaction medium for acetoxy-substituted compounds[1]. The o,p-dinitrostyrenes can also be obtained by nitration of p-nitrostyrenes[2]. 

These compounds may be obtained by the Hantszch heterocyciization method (see Chapter II, Section 11.3). A -widely used two-step preparative method (Scheme 195) involves initial reaction of a 2-amiriothiazole -with 339 in pyridine (631-638) in aqueous sodium carbonate (639) or by fusion without solvent (640). The formed 340 is then hydrolyzed in acidic (641, 642, 1593) or alkaline medium (643-646). The direct reaction of 342 (Scheme 196) -with 2-aminothiazoles is less common and takes place in... 

Two steps take place in the synthesis, as in the case of trimethine dyes. The first intermediate is a 2-anilinobutadieny] thiazolium, which then reacts with a second mole of 2-methylthiazolium salt or another molecule of a different ring according to the desired product either a symmetrical or asymmetrical dye (method B). 

The synthesis of a-aminoketones can be achieved using a-halogenated ketones as starting material. These latter are converted into the hexamethylene tetraminium salts by the method of Mannich and Hahn (42). This reaction proceeds in two steps ... 

The preparation of amines by the methods described m this section involves the prior synthesis and isolation of some reducible material that has a carbon-nitrogen bond an azide a nitrile a nitro substituted arene or an amide The following section describes a method that combines the two steps of carbon-nitrogen bond formation and reduction into a single operation Like the reduction of amides it offers the possibility of prepar mg primary secondary or tertiary amines by proper choice of starting materials... 

The second step determines the LCAO coefficients by standard methods for matrix diagonalization. In an Extended Hiickel calculation, this results in molecular orbital coefficients and orbital energies. Ab initio and NDO calculations repeat these two steps iteratively because, in addition to the integrals over atomic orbitals, the elements of the energy matrix depend upon the coefficients of the occupied orbitals. HyperChem ends the iterations when the coefficients or the computed energy no longer change the solution is then self-consistent. The method is known as Self-Consistent Field (SCF) calculation. 

The BET method for calculation of specific surface A involves two steps evaluation of the monolayer capacity n from the isotherm, and conversion of n into A by means of the molecular area a . 

Synthesis and Properties. Several methods have been suggested to synthesize polyimides. The predominant one involves a two-step condensation reaction between aromatic diamines and aromatic dianhydrides in polar aprotic solvents (2,3). In the first step, a soluble, linear poly(amic acid) results, which in the second step undergoes cyclodehydration, leading to an insoluble and infusible PL Overall yields are generally only 70—80%. 

A successful synthesis of novel, soluble aromatic Pis involving 3,4-bis-(4-aminophen5l)-2,5-diphen5lfuran by polymerization with aromatic tetracarboxyhc dianhydrides through the conventional two-step method has been reported (6) (Fig. I). 

Attempts have been made to develop methods for the production of aromatic isocyanates without the use of phosgene. None of these processes is currently in commercial use. Processes based on the reaction of carbon monoxide with aromatic nitro compounds have been examined extensively (23,27,76). The reductive carbonylation of 2,4-dinitrotoluene [121 -14-2] to toluene 2,4-diaLkylcarbamates is reported to occur in high yield at reaction temperatures of 140—180°C under 6900 kPa (1000 psi) of carbon monoxide. The resultant carbamate product distribution is noted to be a strong function of the alcohol used. Mitsui-Toatsu and Arco have disclosed a two-step reductive carbonylation process based on a cost effective selenium catalyst (22,23). 

The most convenient mathematical method of describing pervaporation is to divide the overall separation processes into two steps, as shown in Figure 40. The first is evaporation of the feed Hquid to form a (hypothetical) saturated vapor phase on the feed side of the membrane. The second is permeation of this vapor through the membrane to the low pressure permeate side of the membrane. Although no evaporation actually takes place on the feed side of the membrane during pervaporation, this approach is mathematically simple and is thermodynamically completely equivalent to the physical process. The evaporation step from the feed hquid to the saturated vapor phase produces a separation, which can be defined (eq. 13) as the ratio of... 

Cyanide iron blues can be prepared by several methods. The most common one is the indirect, two-step process. In the first step, a white precipitate (Berlin white), is produced by the reaction of sodium, potassium, or ammonium ferrocyanide and ferrous sulfate ... 

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