Computational Studies, Nanotechnology, and Solution Thermodynamics of Polymer Systems

1. Front Matter

   Pages i-xii

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2. Thermodynamics of Polymer Systems

   1. Phase Diagrams and Thermodynamics of Demixing of Polystyrene/Solvent Solutions in (T,P,X) Space

      • W. Alexander Van Hook

      Pages 1-13

   2. Thermodynamic and Dynamic Properties of Polymers in Liquid and Supercritical Solvents

      • Yuri B. Melnichenko, G. D. Wignall, W. Brown, E. Kiran, H. D. Cochran, S. Salaniwal et al.

      Pages 15-27

   3. The Cohesive Energy Density of Polymer Liquids

      • G. T. Dee, Bryan B. Sauer

      Pages 29-36

   4. Thermal-Diffusion Driven Concentration Fluctuations in a Polymer Solution

      • J.V. Sengers, R.W. Gammon, J.M. Ortiz de Zárate

      Pages 37-44

   5. Small Angle Neutron Scattering from Polymers in Supercritical Carbon Dioxide

      • George D. Wignall

      Pages 45-53

   6. Polymer Solutions at High Pressures: Pressure-Induced Miscibility and Phase Separation in Near-critical and Supercritical Fluids

      • Erdogan Kiran, Ke Liu, Zeynep Bayraktar

      Pages 55-68

3. Computational Polymer Science

   1. The Compatibilization of Polymer Blends with Linear Copolymers: Comparison Between Simulation and Experiment

      • M. D. Dadmun

      Pages 69-77

   2. Nanoscale Optical Probes of Polymer Dynamics in Ultrasmall Volumes

      • M. D. Barnes, J. V. Ford, K. Fukui, B. G. Sumpter, D. W. Noid, J.U. Otaigbe

      Pages 79-91

   3. Molecular Simulation and Modeling of the Structure and Properties of Polymer Nano-Particles

      • Bobby G. Sumpter, Kazuhiko Fukui, Michael D. Barnes, Donald W. Noid

      Pages 93-105

   4. Theory of the Production and Properties of Polymer Nanoparticles: Quantum Drops

      • Keith Runge, Kazuhiko Fukui, M. Alfred Akerman, M. D. Barnes, Bobby G. Sumpter, D. W. Noid

      Pages 107-116

   5. Simulations of Thin Films and Fibers of Amorphous Polymers

      • Visit Vao-soongnern, Pemra Doruker, Wayne L. Mattice

      Pages 117-126

   6. Identifying and Designing of Calcium Binding Sites in Proteins by Computational Algorithm

      • Wei Yang, Hsiau-Wei Lee, Michelle Pu, Homme Hellinga, Jenny J. Yang

      Pages 127-138

4. Nanotechnology

   1. A Synthesis of Fluid Dynamics and Quantum Chemistry in a Momentum-Space Investigation of Molecular Wires and Diodes

      • Preston J. MacDougall, M. Creon Levit

      Pages 139-150

   2. Classical and Quantum Molecular Simulations in Nanotechnology Applications

      • Robert E. Tuzun

      Pages 151-157

   3. Computational Design and Analysis of Nanoscale Logic Circuit Molecules

      • Kimberley K. Taylor, Dan A. Buzatu, Jerry A. Darsey

      Pages 159-170

   4. Shock and Pressure Wave Propagation in Nano-Fluidic Systems

      • Donald W. Noid, Robert E. Tuzun, Keith Runge, Bobby G. Sumpter

      Pages 171-176

5. Back Matter

   Pages 177-178

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This text is the published version of many ofthe talks presented at two symposiums held as part of the Southeast Regional Meeting of the American Chemical Society (SERMACS) in Knoxville, TN in October, 1999. The Symposiums, entitled Solution Thermodynamics of Polymers and Computational Polymer Science and Nanotechnology, provided outlets to present and discuss problems of current interest to polymer scientists. It was, thus, decided to publish both proceedings in a single volume. The first part of this collection contains printed versions of six of the ten talks presented at the Symposium on Solution Thermodynamics of Polymers organized by Yuri B. Melnichenko and W. Alexander Van Hook. The two sessions, further described below, stimulated interesting and provocative discussions. Although not every author chose to contribute to the proceedings volume, the papers that are included faithfully represent the scope and quality of the symposium. The remaining two sections are based on the symposium on Computational Polymer Science and Nanotechnology organized by Mark D. Dadmun, Bobby G. Sumpter, and Don W. Noid. A diverse and distinguished group of polymer and materials scientists, biochemists, chemists and physicists met to discuss recent research in the broad field of computational polymer science and nanotechnology. The two-day oral session was also complemented by a number of poster presentations. The first article of this section is on the important subject of polymer blends. M. D.

• Copolymer
• liquid
• modeling
• nanoparticle
• nanotechnology
• neutron scattering
• polymer
• polymer science
• thermodynamics

• University of Tennessee, Knoxville

  M. D. Dadmun, W. Alexander Hook

• Oak Ridge National Laboratory, Oak Ridge

  Donald W. Noid, Yuri B. Melnichenko, Bobby G. Sumpter

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