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

1. Front Matter

   Pages i-xi

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2. Intermolecular Interactions and Cooperative Effects from Electronic Structure Calculations: An Effective Means for Developing Interaction Potentials for Condensed Phase Simulations

   • Sotiris S. Xantheas

   Pages 1-15

3. Models in Theory of Molecular Liquid Mixtures: Structure, Dynamics, and Physicochemical Properties

   • V. A. Durov

   Pages 17-40

4. Classical Versus Quantum Mechanical Simulations: The Accuracy of Computer Experiments in Solution Chemistry

   • B. M. Rode, C. F. Schwenk, B. R. Randolf

   Pages 41-52

5. Basic Concepts and Trends in ab Initio Molecular Dynamics

   • Mark E. Tuckerman

   Pages 53-91

6. Concepts of Ionic Solvation

   • Hartmut Krienke

   Pages 93-110

7. Real Time Visualization of Atomic Motions in Dense Phases

   • S. Bratos, J.-CL. Leicknam, F. Mirloup, R. Vuilleumier, G. Gallot, M. Wulff et al.

   Pages 111-128

8. Reverse Monte Carlo Analyses of Diffraction Data on Molecular Liquids

   • L. Pusztai

   Pages 129-142

9. Structural Change and Nucleation Characteristics of Water/Ice in Confined Geometry

   • John Dore, Beau Webber, Dan Montague, Thomas Hansen

   Pages 143-156

10. Solvation Structure of Chloride and Iodide Ions Studied by Means of Exafs Using a Compact Synchrotron Radiation Source

    • K. Ozutsumi, H. Ohtaki

    Pages 157-165

11. Ultrasonically Induced Birefringence in Liquids and Solutions

    • H. Nomura, T. Matsuoka, S. Koda

    Pages 167-192

12. Novel Approaches in Spectroscopy of Interparticle Inter-Actions. Vibrational Line Profiles and Anomalous Non-Coincidence Effects

    • S. A. Kirillov

    Pages 193-227

13. Picosecond Dynamic Processes of Molecular Liquids in Confined Spaces — A Review of Results in Porous Glasses

    • Jack Yarwood

    Pages 229-247

14. Photoinduced Redox Processes in Phthalocyanine Derivatives by Resonance Raman Spectroscopy and Time Resolved Techniques

    • H. Abramczyk, I. Szymczyk

    Pages 249-264

15. Dielectric Spectroscopy of Solutions

    • Richard Buchner

    Pages 265-288

16. Dynamics in Intra-Molecular Polymer Mixtures

    • P. Holmqvist, G. Fytas

    Pages 289-294

17. Visco-Elastic Behavior and Small Angle Scattering of Complex Fluids

    • H. Versmold, S. Musa, H. Kubetzki

    Pages 295-304

18. Computer Simulation Studies of Solvation Dynamics in Mixtures

    • Branka M. Ladanyi

    Pages 305-321

19. Using Simulations to Study Vibrational Relaxation of Molecules in Liquids

    • R. M. Lynden-Bell, F. S. Zhang

    Pages 323-341

20. Computational Methods for Analyzing the Intermolecular Resonant Vibrational Interactions in Liquids and the Noncoincidence Effect of Vibrational Spectra

    • Hajime Torii

    Pages 343-360

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.

• Dissipation
• Profil
• complex fluid
• computer
• dynamics
• spectroscopy
• thermodynamics

• Department of Chemistry, Physical Chemistry, University of Athens, Athens, Greece

  Jannis Samios

• Lomonosov Moscow State University, Moscow, Russia

  Vladimir A. Durov

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