Preface

This text is the published version of many of the 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. Dadmun discusses results on using a variety of different co-polymers (compatiblizers) which enhance miscibility at the polymer-polymer interface. Following this article a series of papers are presented on the experimental production and molecular modeling of the structure and properties of polymer nano-particles and charged nano-particles (quantum drops). Related to this work is an article by Wayne Mattice on the simulation and modeling of thin films. The final paper included in this section is an intriguing article on identifying and designing calcium-binding sites in proteins.

The third section of the book presents an exciting selection of results from the current and emerging field of nanotechnology. The use of polymers for molecular circuits and electronic components is the subject of the work of P.J. MacDougall and J. A. Darsey. MacDougall et al. discuss a novel method for examining molecular wires by utilizing concepts from fluid dynamics and quantum chemistry. Another field of study represented in this section is the simulation of the dynamics of non-dense fluids, where, quite surprisingly, it was found that quantum mechanics might be essential for the study of nano-devices. Classical mechanical models appear to overestimate energy flow, and in particular, zero point energy effects may create dramatic instabilities. Finally, the article by R. E. Tuzun presents a variety of efficient ways to perform both classical and quantum calculations for large molecular-based systems.

The organizers are pleased to thank Professors Kelsey D. Cook and Charles Feigerle of the University of Tennessee, co-chairs SERMACS, for the invitations to organize the symposiums and for the financial support they provided to aid in their success. The organizers would also like to thank the Division of Polymer Chemistry of the American Chemical Society for financial support of the Computational Polymer Science and Nanotechnology symposium.

Mark D. Dadmun W. Alexander Van Hook Knoxville, TN

B.G. Sumpter Don W. Noid Yuri B. Melnichenko Oak Ridge, TN

Symposium Schedule at SERMACS

Solution Thermodynamics of Polymers, I. - October 17, 1999

1. Solubility and conformation of macromolecules in aqueous solutions

2. Thermodynamics of polyelectrolyte solutions

M. Muthukumar, Univ. of Massachusetts.

3. Computation of the cohesive energy density of polymer liquids

4. Neutron scattering characterization of polymers and amphiphiles in supercritical carbon dioxide

G. D. Wignall, Oak Ridge National Laboratory.

5. Static and dynamic critical phenomena in solutions of polymers in organic solvents and supercritical fluids Y. B. Melnichenko and coauthors, Oak Ridge National Laboratory.

Solution Thermodynamics of Polymers, II. - October 18, 1999

6. Nonequilibrium concentration fluctuations in liquids and polymer solutions

J. V. Sengers and coauthors, Univ. ofMaryland.

7. Polymer solutions at high pressures: Miscibility and kinetics of phase separation in near and supercritical fluids

E. Kiran, Virginia Polytechnic Institute.

8. Phase diagrams and thermodynamics of demixing of polymer/solvent solutions in

9. SANS study of polymers in supercritical fluid and liquid solvents

M. A. McHugh and coworkers, Johns Hopkins University.

10. Metropolis Monte Carlo simulations ofpolyurethane, polyethylene, and betamethylstyrene-acrylonitrile copolymer K. R. Sharma, George Mason University.

Computational Polymer Science and Nanotechnology I-October 18, 1999

1. Pattern-directed self-assembly

M. Muthukumar

2. Nanostructure formation in chain molecule systems

S. Kumar

3. Monte Carlo simulation of the compatibilization of polymer blends with linear copolymers M. D. Dadmun

4. Atomistic simulations of nano-scale polymer particles

5. Probing phase-separation behavior in polymer-blend microparticles: Effects of particle size and polymer mobility

M. D. Barnes, K. C. Ng, K. Fukui, B. G. Sumpter, D. W. Noid

6. Simulation of polymers with a reactive hydrocarbon potential

7. Glass transition temperature of elastomeric nanocomposites

8. Stochastic computer simulations of exfoliated nanocomposites

Computational Polymer Science and Nanotechnology II - October 19, 1999

9. Simulation of thin films and fibers of amorphous polymers

10. Molecular simulation of the structure and rheology of lubricants in bulk and confined to nanoscale gaps

P. T. Cummings, S. Cui, J. D. Moore, C. M. McCabe, H. D. Cochran

1 1. Classical and quantum molecular simulation in nanotechnology applications R. E. Tuzun

12. Conformational modeling and design of 'nanologic circuit' molecules J. A. Darsey, D. A. Buzatu

13. A synthesis of fluid dynamics and quantum chemistry in a momentum space investigation of molecular wires and diodes P. J. MacDougall, M. C. Levit

14. Physical properties for excess electrons on polymer nanoparticles: Quantum drops

15. Proton motion in SiO2 materials

16. Designing of trigger-like metal binding sites

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