Volume, specific theoretical computations

Fig. 12.1 shows theoretical computational results for the adiabatic flame temperature, Tj, and the specific gas volume, v, of the combustion products of NP and BK pyrolants. Both I and are important parameters for increasing the heat... 

Specific volume, usually designated by v, is the volume of a unit weight of material. Thus in cgs units v is in cm3/g, and in mks units it is m3/kg. Of course, v = 1/p where p is the density of the material. This article is concerned with the specific volume of products of steady detonation of condensed expls. One further restriction is that these products are at the CJ state, ie, at the equilibrium state attained upon completion of the detonation reaction. Because of product expansion and rarefaction waves, this state of immense pressures and high temps is very shortlived. Consequently it is intuitively obvious that direct measurements of Vj, the specific volume of materials at the CJ state, is virtually impossible. To date no such direct measurements are available, and vt must be obtained from indirect measurements or else computed theoretically We will now proceed to describe theoretical computations of vt, followed by semi-empirical calcns based on exptl data... 

In fact, one of the objectives of the book is to introduce nonexpert readers to modem computational spectroscopy approaches. In this respect, the essential basic background of the described theoretical models is provided, but for the extended description of concepts related to theory of molecular spectra readers are referred to the widely available specialized volumes. Similarly, although computational spectroscopy studies rely on quantum mechanical computations, only necessary aspects of quantum theory related directly to spectroscopy will be presented. Additionally, we have chosen to analyze only those physical-chemical effects which are important for molecular systems containing atoms from the first three rows of the periodic table, while we wiU not discuss in detail effects and computational models specifically related to transition metals or heavier elements. Particular attention has been devoted to the description of computational tools which can be effectively applied to the analysis and understanding of complex spectroscopy data. In this respect, several illustrative examples are provided along with discussions about the most appropriate computational models for specific problems. 

Continuing with the mini-theme of computational materials chemistry is Chapter 3 by Professor Thomas M. Truskett and coworkers. As in the previous chapters, the authors quickly frame the problem in terms of mapping atomic (chemical) to macroscopic (physical) properties. The authors then focus our attention on condensed media phenomena, specifically those in glasses and liquids. In this chapter, three properties receive attention—structural order, free volume, and entropy. Order, whether it is in a man-made material or found in nature, may be considered by many as something that is easy to spot, but difficult to quantify yet quantifying order is indeed what Professor Truskett and his coauthors describe. Different types of order are presented, as are various metrics used for their quantification, all the while maintaining theoretical rigor but not at the expense of readability. The authors follow this section of their... 

The Patai Series publishes comprehensive reviews on all aspects of specific functional groups. Each volume contains outstanding surveys on theoretical and computational aspects, NMR, MS, other spectroscopical methods and analytical chemistry, structural aspects, thermochemistry, photochemistry, synthetic approaches and strategies, synthetic uses and applications in chemical and pharmaceutical industries, biological, biochemical and environmental aspects. 

For theoretical purposes, it is better to use the specific heat at constant volume, CV, computed for the volume V0 which the solid has at zero pressure and temperature. We shall call this C°. CV will depend on the volume as indicated by Eq. (1.7) of Chap. VIII ... 

Equation (4.16) is a relation between the thermal expansion, compressibility, specific heat, volume, and the parameter 7. If we have an independent theoretical way of finding 7, we can use it to compute the thermal expansion. Otherwise, we can use measured values of thermal expansion, compressibility, specific heat, and volume, to find empirical values of 7. Both types of discussion will be given in later chapters, where we discuss... 

We further plan to publish two volumes of the Advances per year one regular volume in the same style as before, and one thematic volume concerned with one specific subject, for example, computational methods in quantum chemistry, theoretical organic chemistry, quantum pharmacology and drug design, density functional theory, and relativistic quantum chemistry. 

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