Novel Approaches to the Structure and Dynamics of Liquids

by Samios, Jannis; Durov, Vladimir A.

• ISBN13: 9781402018466
• ISBN10: 1402018460
• Format: Hardcover
• Copyright: 2004-07-01
• Publisher: Kluwer Academic Pub

Table of Contents

Preface	vii
Acknowledgments	xi
Intermolecular interactions and cooperative effects from electronic structure calculations: An effective means for developing interaction potentials for condensed phase simulations	1	(16)
Sotiris S. Xantheas
Models in theory of molecular liquid mixtures: Structure, Dynamics and physicochemical properies	17	(24)
V. A. Durov
Classical versus quantum mechanical simulations: The accuracy of computer experiments in solution chemistry	41	(12)
B. M. Rode
C.F. Schwenk
B.R. Randolf
Basic concepts and trends in ab initio molecular dynamics	53	(40)
Mark. E. Tuckerman
Concepts of ionic solvation	93	(18)
Hartmut Krienke
Real time visualizing of atomic motions in dense phases	111	(18)
S. Bratos
J-Cl. Leicknam
F.Mirloup
R. Vuilleumier
G. Gallot
M.Wulff
A. Plech
S. Pommeret
Reverse Monte Carlo analyses of diffraction data on molecular liquids	129	(14)
L. Pusztai
Structural change and nucleation characteristics of water/ice in confined geometry	143	(14)
John Dore
Beau Webber
Dan Montague
Thomas Hansen
Solvation structure of chloride and iodide ions studied by means of EXAFS using a compact synchrotron radiation source	157	(10)
K. Ozutsumi
H. Ohtaki
Ultrasonically induced birefringence in liquids and solutions	167	(26)
H. Nomura
T. Matsuoka
S. Koda
Novel approaches in spectroscopy of interparticle interactions. Vibrational line profiles and anomalous non-coincidence effects	193	(36)
S.A. Kirillov
Picosecond dynamic processes of molecular liquids in confined spaces. A review of results in porous glasses	229	(20)
Jack Yarwood
Photoinduced redox processes in phthalocyanine derivatives by resonance Raman Spectroscopy and time resolved techniques	249	(16)
H. Abramczyk
I. Szymczyk
Dielectric Spectroscopy of Solutions	265	(24)
Richard Buchner
Dynamics in intra-molecular polymer mixtures	289	(6)
P. Holmqvist
G. Fytas
Visco-elastic behavior and small angle scattering of complex fluids	295	(10)
H. Versmold
S. Musa
H. Kubetzki
Computer simulation studies of solvation dynamics in mixtures	305	(18)
Branka M. Ladanyi
Using simulations to study vibrational relaxation of molecules in liquids	323	(20)
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	343	(18)
Hajime Torii
Multipole-induced dipole contributions to the far-infrared spectra of diatomic molecules in non-polar solvents	361	(26)
A. Medina
J.M.M. Roco
A. Calvo Hernandez
S. Velasco
Recent advances in the understanding of hydrophobic and hydrophilic effects: A theoretical and computer simulation perspective	387	(10)
Ricardo L. Mancera
Michalis Chalaris
Jannis Samios
Molecular simulations of Nafion membranes in the presence of polar solvents	397	(30)
D. A. Mologin
P.G. Khalatur
A.R. Khokhlov
Computer simulation of mesogens with ab initio interaction potentials: An application to oligophenyls	427	(28)
I. Cacelli
G. Cinacchi
G. Prampolini
A. Tani
Phase transformations and orientational ordering in chemically disordered polymers - a modern primer	455	(30)
Lorin Gutman
Eugene Shakhnovich
Conformational Transitions in Proteins and Membranes	485	(18)
Jeremy C. Smith
Zoe Cournia
Antoine Taly
Alexander L. Tournier
Dan Mihailescu
G. Matthias Ullmann
Structure, thermodynamics and critical properties of ionic fluids	503	(36)
Wolffram Schroer
Hermann Weingartner
Index	539