Computational Studies Nanotechnology and Solution Thermodynamics of Polymer Systems

Cover Page......Page 1
Title Page......Page 4
©2002 Kluwer Academic Publishers......Page 5
Preface......Page 6
Symposium Schedule at SERMACS......Page 8
COMPUTATIONAL POLYMER SCIENCE......Page 12
NANOTECHNOLOGY......Page 13
Phase Diagrams and Thermodynamics of Demixing of Polystyrene/Solvent Solutions in (T,P,X) Space......Page 14
Thermodynamic and Dynamic Properties of Polymers in Liquid and Supercritical Solvents......Page 28
The Cohesive Energy Density of Polymer Liquids......Page 42
Thermal-Diffusion Driven ConcentrationFluctuations in aPolymer Solution......Page 50
Small Angle Neutron Scattering from Polymers in Supercritical Carbon Dioxide......Page 58
Polymer Solutions at High Pressures: Pressure-Induced Miscibility and Phase Separation inNear-CriticalandSupercritical Fluids......Page 68
The Compatibilization of Polymer Blends with Linear Copolymers: Comparison between Simulation and Experiment......Page 82
Nanoscale Optical Probes of Polymer Dynamics in Ultrasmall Volumes......Page 92
Molecular Simulation and Modeling of the Structure and Properties of Polymer Nanoparticles......Page 106
Theory of the Production and Properties of PolymerNanoparticles: Quantum Drops......Page 120
Simulations of Thin Films and Fibers of Amorphous Polymers......Page 130
Identifying and Designing of Calcium Binding Sites in Proteins by Computational Algorithm......Page 140
A Synthesis of Fluid Dynamics and Quantum Chemistry in a Momentum-Space Investigation of Molecular Wires and Diodes......Page 152
Classical and Quantum Molecular Simulations in Nanotechnology Applications......Page 164
Computational Design and Analysis of Nanoscale Logic Circuit Molecules......Page 172
Shock and Pressure Wave Propagation in Nano-fluidic Systems......Page 184
Index......Page 190