Values intrinsic

Why has the practice of computational chemistry skyrocketed in the last few years Try taking this short quiz Chemical waste disposal and computational technology - which of these two keeps getting more and more expensive and which less and less From an economic perspective, at least, theory is enonnously attractive as a tool to reduce the costs of doing experiments. 

Chemistry s impact on modem society is most readily perceived in the creation of materials, be they foods, textiles, circuit boards, fuels, drugs, packaging, etc. Thus, even the most ardent theoretician would be unlikely to suggest that theory could ever supplant experiment. Rather, most would opine that opportunities exist for combining theory with experiment so as to take advantage of synergies between them. 

With that in mind, one can categorize efficient combinations of theory and experiment into three classes. In the first category, theory is applied post facto to a situation where some ambiguity exists in the interpretation of existing experimental results. For example, photolysis of a compound in an inert matrix may lead to a single product species as 

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It can be seen from Table 2 that the intrinsic values of the pK s are close to the model compound value that we use for Cys(8.3), and that interactions with surrounding titratable residues are responsible for the final apparent values of the ionization constants. It can also be seen that the best agreement with the experimental value is obtained for the YPT structure suplemented with the 27 N-terminal amino acids, although both the original YPT structure and the one with the crystal water molecule give values close to the experimentally determined one. Minimization, however, makes the agreement worse, probably because it w s done without the presence of any solvent molecules, which are important for the residues on the surface of the protein. For the YTS structure, which refers to the protein crystallized with an SO4 ion, the results with and without the ion included in the calculations, arc far from the experimental value. This may indicate that con-... 

Disposal of exhausted soHds can be easily overlooked at the plant design stage, particularly when these have no intrinsic value alternative disposal methods might include landfiU of inert material or incineration, hydrolysis, or pyrolysis of organic materials. Liquid, soHd, and gaseous emissions are aU subject to the usual environmental considerations. 

The principal functions of food packaging are to protect the food contents from physical damage, losses, or deterioration, and to faciUtate distribution from processor to consumer. Food packaging also must attractively identify the product and must perform these functions at minimum system cost because the package itself has no intrinsic value to the consumer. In 1992, food packaging represented about 57% of the United States more than 70 biUion packaging industry. 

Bismuth is referred to as a minor metal. It is not generally mined for its own intrinsic value, rather it is mined primarily as a by-product of lead or copper ores. In China, however, bismuth can be found ia tungsten ores. In BoHvia the metal has been mined for its own value, but this has not happened on a consistent basis over the years because fluctuations ia the bismuth price have at times made it uneconomical to recover. 

Another extension of the E-state descriptors describes the bond parameters derived from intrinsic states. Bond E-state indices are based on intrinsic values that are the geometric mean of the atom intrinsic value [20] ... 

Among the impurities usually found in lead, silver is recovered for its intrinsic value. Desilvering of lead is carried out after it has been freed of copper, tin, arsenic, antimony,... 

Attractive commercialization schemes require a material of intrinsic value that will justify a high margin or applications for which the value can be captured from end-product margins. 

One of the unique issues in the development of advanced-performance materials is that they are very product-specific, and their development requires expensive prototype iteration and performance testing. The product development is people- and design-intensive and usually results in a niche market for the material that is, the specific product slate for which the material has been designed and tested. Many of the applications are in high-tech industrial products like aerospace components, so the total volume of material used will be small. Thus, attractive commercialization schemes require that the material have intrinsic value that will justify a high margin, or there must be a product application for which the value can be captured in the end product. 

The porosity cj)(z) for the voxel at z, is determined as described in Section 4.1.4.1. Note that the observed spin-displacement density function, q(z, vn), is not actually associated with the intrinsic value of spin density, q(z), due to the transverse and longitudinal relaxation. However, this does not affect the calculated average velocity given in Eq. (4.1.23) because the spin density terms in the denominator and nominator cancel each other. 

The waste products from any process (gases, liquids and solids) which contain significant quantities of combustible material can be used as low-grade fuels for raising steam or direct process heating. Their use will only be economic if the intrinsic value of the fuel justifies the cost of special burners and other equipment needed to bum the waste. If the combustible content of the waste is too low to support combustion, the waste will have to be supplemented with higher calorific value primary fuels. 

Two sensibly priced commercial databases for solubility exist [366,507], An article in the journal Analytical Profiles of Drug Substances carries solubility data [496]. Abraham and Le [508] published a list of intrinsic aqueous solubilities of 665 compounds, with many ionizable molecules. It is difficult to tell from published lists what the quality of the data for ionizable molecules is. Sometimes, it is not clear what the listed number stands for. For example, Sw, water solubility, can mean several different things either intrinsic value, or value determined at a particular pH (using buffers), or value measured by saturating distilled water with excess compound. In the most critical applications using ionizable molecules, it may be necessary to scour the original publications in order to be confident of the quality of reported values. 

Precious metal wastes can be treated using the same treatment alternatives as those described for treatment of common metal wastes. However, due to the intrinsic value of precious metals, every effort should be made to recover them. The treatment alternatives recommended for precious metal wastes are the recovery techniques—evaporation, ion exchange, and electrolytic recovery. 

Under isothermal conditions, we have seen that the apparent activation energy of the reaction is approximately one half the intrinsic value when rj is sufficiently low. When rj exceeds unity, an opposite effect occurs (i.e., the apparent activation energy will exceed the true activation energy). 

Metals have characteristics that make them desirable for construction, implements, and ornamental uses such as in jewelry. Metals have been so important that the names Chalcolithic, Bronze, and Iron Age have been applied to epochs of history. Metals have an enduring quality. They are solid, durable, and attractive. The first draft of this passage is being written with a pen made of sterling silver (an alloy consisting of 92.5% silver and 7.5% copper). The lure of metals has drawn adventurers to remote places, and they have been the spoils of war. Their intrinsic value is exemplified by the ornaments we wear and the role of metals in monetary systems. 

Light-scattering measurements are of great intrinsic value for studying the starch components, but few measurements have been carried out. Recently, the question of the absolute value of the standards used in tur-bidimetry has been discussed,133 and several new instruments have been described.133 134 It is to be hoped that more use will be made of this method in the future. 

The intrinsic value for 3x1 is obtained by then accounting for dipole-dipole interactions between the solute and solvent. The dominant effect is a shift in the excitation energy -ft ung of the solute molecule caused by changes in the ground and excited state dipole moments of the solute molecule... 

Detailed acquisition of data before the actual model is created leads to increased transparency of the procedures and thus usually has its own intrinsic value. However, the effort to collect and prepare data for a simulation study should not be underestimated. As a rule of thumb, the data collection sums up to one third of a simulation project s time budget. In supply chain studies, where data of several production sites may be needed, the expenses for data collection may even be higher. 

Discussions of the value to be attributed to the preservation of a natural system invoke two distinct sources of value extrinsic and intrinsic values. Extrinsic value arises from the fact that the environment increases the satisfaction or utility of humans. In this utilitarian philosophy, nature has value insofar as it is useful or agreeable to humans. The intrinsic value of a natural system exists irrespective of its usefulness or amenity to humans. This view explicitly grants rights to exist to nonhuman species or to the environment as a whole. The intrinsic value approach may thus require decision makers to make decisions knowingly counter to their own present on future interests (Pannell and Schilizzi 1999). 

Rigorous treatment of the para-selectivity requires a knowledge of the intrinsic value of the rate constant for all the reactions involved and of the absolute value of the crystal size and of the diffusivity, all under reaction conditions. These values are obtainable only with considerable difficulty and effort. As has been mentioned, the 30 percent sorption time for o-xylene at 120°c, t0.3/ is proportional to the actual values, r2/D. 

Likewise, the value for hexane cracking at 538°c, the a-value, is proportional to the intrinsic value for toluene disproportionation and xylene isomerization, and is much easier to obtain since it is not affected by crystal size or diffusive alteration (5 ). 

The fact that such a variety of transition metals have been complexed to vinylketene ligands has some intrinsic value, in that some insight into... 

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