Background on Simulation

In this chapter NMR-SIM is used to illustrate the theoretical principles of NMR spectroscopy instead of the more usual pure mathematical description. There are many textbooks, reviews and original papers in the literature dealing with the fundamentals of NMR spectroscopy and the reader is referred to them [2.1 - 2.7]. Alternatively the reader can use the list of references at the end of chapter 5 but these relate primarily to the pulse sequences discussed in that chapter. The design of any new experiment always starts with a formal analysis of the problem and an examination of the coherence transfer processes necessary to obtained the required information. The present chapter focuses on three items  

A multitude of spin system parameters exist and all of them influence the response of a molecule to a particular experiment to a lesser or greater extent. Conversely the pulse sequence can induce processes on the spin system such that a response can be obtained which can be attributed to a spin system parameter that is not directly available. In this section a short overview of spin system parameters is given including the parameters available for use with NMR-SIM and the spin system processes which can currently be simulated using NMR-SIM. 

This section examines the theoretical approach to pulse sequences using the density matrix method and product operator formalism. It also looks at the pictorial representations of coherence levels and energy level schemes. This section summarizes the terms and methods that provide the arguments for a particular pulse sequence layout. The concepts introduced in this section are used in chapter 5 when discussing possible improvements to a specific pulse sequence. 

This final section examines the methods of signal detection and signal selection and covers  

In section 2.2 and 2.3 Check its are used extensively and indirectly these Check its demonstrate the power of NMR-SIM and its ability to simulate complex experiments. The interactive nature of these Check its prompts the reader to create and modify various pulse sequences and to examine the results, consequently the reader new to NMR-SIM may prefer to read chapter 4 first before studying these sections. As an additional aid, the 

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A number of textbooks and review articles are available which provide background and more-general simulation techniques for fluids, beyond the calculations of the present chapter. In particular, the book by Frenkel and Smit [1] has comprehensive coverage of molecular simulation methods for fluids, with some emphasis on algorithms for phase-equilibrium calculations. General review articles on simulation methods and their applications - e.g., [2-6] - are also available. Sections 10.2 and 10.3 of the present chapter were adapted from [6]. The present chapter also reviews examples of the recently developed flat-histogram approaches described in Chap. 3 when applied to phase equilibria. 

Abstract Plain orifice, or pressure atomizers are the most commonly used atomizers due primarily to their simplicity and ease of manufacture. This chapter provides background on the characteristics of these devices in terms of spray production and general behavior. Classical linear theories are reviewed to provide a basis for theoretical droplet size predictions. More recent developments assessing the unsteadiness within these devices, and its role in spray production, is also provided in subsequent discussion. The chapter closes with modem nonlinear simulations of spray production using modem numerical techniques. 

A measurement of the beauty quark production cross-section based on the semi-leptonic decay of b quarks into muons is performed in this thesis. Because of the large mass of the b quark, muons from semileptonic -decays have larger transverse momenta with respect to the quark direction than muons from the decay of lighter quarks. In the experiment, the quark direction is approximated by the axis of the fragmentation jet and the transverse momentum of the muon relative to that axis (p ) is measured. The contribution of -events to the measured distribution is determined by performing a fit based on simulated template distributions for signal and background events. 

In this chapter, we will focus on the development and application of the combined quantum/classical methods. To accomplish this we first provide background on the classical methods used in protein and nucleic acid simulations. In Sect. 2 we review the form and origin of empirical potentials used in biopolymer dynamics, the classical simulation methods, and techniques for evaluating thermodynamic averages as might be important in computing barrier heights for chemical rate processes. Next we describe the basic formalism for mixed quantum/classical simulation methods as well as some of the practical considerations in their development and implementation. This is done in Sect. 3. We conclude in Sect. 4 with an overview of these methods and their potential for chemical studies. 

There are a number of review articles and books that deal with either simulations of bubble motion or general background on bubble motion. The book by Clift et al. [1] provides an extremely useful discussion of the older literature on the subject of bubble motion. References to more recent books and review articles are given in subsequent sections. 

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