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Charge transport through the transfer of protons between molecules has long been recognized as a fundamental process, which plays an important role in many chemical reactions. In particular, proton transfer through Hydrogen (H-) bonds has been identified as the main mechanism, via which many bio logical functions are performed and many properties of such basic substances as proteins and ice can be understood. In this volume, several of these important aspects of the H-bond are rep resented. As the division in different sections already indicates, present day research in proton teansfer in biochemistry, biology, and the physics of water and ice remains highly active and very exciting. Nearly a decade ago, a novel approach to the study of collective proton motion in H-bonded systems was proposed, in which this phenomenon was explained by the propagation of certain coherent structures called solitons. In the years that followed, the approach ofsoliton dynamics was further extended and developed by many researchers around the world, into a legitimate and useful method for the analysis of proton transfer in H-bonded systems. Dr. Stephanos Pnevmatikos, the original Director of this ARW, was one of the pioneers in the application ofsoliton ideas to the study ofcharge transport through H-bonds. Having used similar concepts himself in his research on 2D lattices) he was convinced energy transfer through molecular chains (and that solitons can play an important role in enhancing our understanding of protonic conductivity.
Sommario
Transfers of Protons as a Third Fundamental Property of H-Bonds Importance of Cooperative Resononce Type in Cyclic Structures.- Proton Transport in Condensed Matter.- Extraction of the Principles of Proton Transfers by Ab Initio Methods.- Construction of the Model Strong Hydrogen Bond Potential Energy Surface and Proton Transfer Dynamics.- Thermal Generation and Mobility of Charge Carriers in Collective Proton Transport in Hydrogen-Bonded Chains.- Soliton Modelling for Proton Transfer in Hydrogen-Bonded Systems.- Soliton Propagation Through Inhomogeneous Hydrogen-Bonded Chains.- The Concept of Soliton-Carrier Collective Variable For Proton Transfer in Extended Hydrogen-Bonded Systems: Overview.- Dynamics of Nonlinear Coherent Structures in a Hydrogen-Bonded Chain Model: The Role of Dipole - Dipole Interactions.- Thermally Excited Lattice Solitons.- Destruction of Solitons in Frenkel-Kontorova Models with Anharmonic Interactions.- Proton Polarizability of Hydrogen Bonded Systems due to Collective Proton Motion-With a Remark to the Proton Pathways in Bacteriorhodopsin.- Percolation and Dissipative Quantum Tunneling of Protons in Hydrated Protein Powders.- Light-Triggered Opening and Closing of An Hydrophobic Gate Controls Vectorial Proton Transfer in Bacteriorhodopsin.- Proton Transfer in the Light-Harvesting Protein Bacteriorhodopsin. An Investigation with Optical pH-Indicators.- Diffusion of Protons in the Microscopic Space of the PhoE Channel.- Glass Transitions in Biological Systems.- Interaction Between Acetic Acid and Methylamine in Water. Molecular Dynamics and Ab Initio MO Studies.- Crystal of Adenine and Dissociated and Nondissociated Chloroacetic Acid-A Promising Model for the Study of Proton Transfer Phenomena.- Ab Initio HF SCF Calculation of the Effect of Protonation On Vibrational Spectra of Adenine.- Studies of the Nature of the Ordering Transformation in Ice Ih.- Defect Activity in Icy Solids from Isotopic Exchange Rates: Implications for Conductance and Phase Transitions.- Single-Molecule Dynamics and the "Optical Like" Collective Modes in Liquid Water.- Free Energy Computer Simulations for the Study of Proton Transfer in Solutions.- A Kinetic Model for Proton Transfers in Solutions.- Raman Investigation of Proton Hydration and Structure In Concentrated Acqueous Hydrochloric Acid Solutions.- Proton Charge Transfer in a Polar Solvent.- A Density Functional Study of Hydrogen Bonds.- Theoretical Analysis of Isotopic Scrambling in Ion-Molecule Reactions Involving Proton Transfers.- Two-Sublattice Model of Hydrogen Bonding at Finite Temperatures.- Contributors.
Riassunto
Proceedings of a NATO ARW held in Crete, Greece, May 21-25, 1991
