Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations

ISBN-13: 9781402018466 / Angielski / Twarda / 2004 / 548 str.

Jannis Samios; Vladimir A. Durov

Opis

The unique behavior of the "liquid state," together with the richness of phenomena that are observed, render liquids particularly interesting for the scientific community. Note that the most important reactions in chemical and biological systems take place in solutions and liquid-like environments. Additionally, liquids are utilized for numerous industrial applications. It is for these reasons that the understanding of their properties at the molecular level is of foremost interest in many fields of science and engineering. What can be said with certainty is that both the experimental and theoretical studies of the liquid state have a long and rich history, so that one might suppose this to be essentially a solved problem. It should be emphasized, however, that although, for more than a century, the overall scientific effort has led to a considerable progress, our understanding of the properties of the liquid systems is still incomplete and there is still more to be explored. Basic reason for this is the "many body" character of the particle interactions in liquids and the lack of long-range order, which introduce in liquid state theory and existing simulation techniques a number of conceptual and technical problems that require specific approaches. Also, many of the elementary processes that take place in liquids, including molecular translational, rotational and vibrational motions (Trans. -Rot. -Vib. coupling), structural relaxation, energy dissipation and especially chemical changes in reactive systems occur at different and/or extremely short timescales.

Spis treści

Preface. Intermolecular interactions and cooperative effects from electronic structure calculations: an effective means for developing interaction potentials for condensed phase simulations; S.S. Xantheas. Models in theory of molecular liquid mixtures: structure, dynamics and physicochemical properties; V.A. Durov. Classical versus quantum mechanical simulations: the accuracy of computer experiments in solution chemistry; B.M. Rode, et al. Basic concepts and trends in ab initio molecular dynamics; M.E. Tuckerman. Concepts of ionic solvation; H. Krienke. Real time visualizing of atomic motions in dense phases; S. Bratos, et al. Reverse Monte Carlo analyses of diffraction data on molecular liquids; L. Pusztai. Structural change and nucleation characteristics of water/ice in confined geometry; J. Dore, et al. Solvation structure of chloride and iodide atoms studied by means of EXAFS using a compact synchrotron radiation source; K. Ozutsumi, H. Ohtaki. Ultrasonically induced birefringence in liquids and solutions; H. Nomura, et al. Novel approaches in spectroscopy of interparticle interactions. Vibrational line profiles and anomalous non-coincidence effects; S.A. Kirillov. Picosecond dynamic processes of molecular liquids in confined spaces. A review of results in porous glasses; J. Yarwood. Photoinduced redox processes in phthalocyanine derivatives by resonance Raman spectroscopy and time resolved techniques; H. Abramczyk, I. Szymczyk. Dielectric spectroscopy of solutions; R. Buchner. Dynamics in intra-molecular polymer mixtures; P. Holmqvist, G. Fytas. Visco-elastic behavior and small angle scattering of complex fluids; H. Versmold, et al. Computer simulation studies of solvation dynamics in mixtures; B.M. Ladanyi. Using simulations to study Vibrational relaxation of molecules in liquids; R.M. Lynden-Bell, F.S. Zhang. Computational methods for analyzing the intermolecular resonant vibrational interactions in liquids and the noncoincidence effect of vibrational spectra; H. Torii. Multipole-induced dipole contributions to the far-infrared spectra of diatomic molecules in non-polar solvents; A. Medina, et al. Recent advances in the understanding of hydrophobic and hydrophilic effects: A theoretical and computer simulation perspective; R.L. Mancera, et al. Molecular simulations of Nafion membranes in the presence of polar solvents; D.A. Mologin, et al. Computer simulation of mesogens with ab initio interaction potentials: an application to oligophenyls; I. Cacelli, et al. Phase transformations and orientational ordering in chemically disordered polymers - a modern primer; L. Gutman, E. Shakhnovich. Conformational transitions in proteins and membranes; J.C. Smith, et al. Structure, thermodynamics and critical properties of ionic fluids; W. Schröer, H. Weingärtner. Index.