Computer Modeling of Polymers One-Day Symposium


Announcing a GGPF one-day symposium/tutorial on the state of the art in computer modeling packages for polymer materials. This event will bring you up to speed on what resources are available in commercial packages and how they can be used for a variety of applications, from a variety of approaches. Historical overview, technical background, and case studies will all be provided, followed by hands-on demonstrations of the software using workstations set up near the auditorium.

This very special one-day symposium on the state of the art in computer modeling and property estimation for polymer applications is brought to you by the Golden Gate Polymer Forum and Accelrys. To encourage maximum participation in the seminar and hands-on demos afterwards, a very low price of $35 has been set. Usually you have to travel to San Diego to take advantage of this, so please consider attending this local event for little more than the price of lunch.

We request reservations be made by June 1. No reservations will be accepted without special arrangement after June 6. We may sell out available space, as this is a unique opportunity for such a low price, so please register early.

Page down for the schedule, speaker abstracts and biographical background information.

Sat. June 11
San Jose State University campus
Engineering Bldg Auditorium

A special one-day seminar on commercial computer modeling software and its application to polymer materials science; jointly sponsored by GGPF and Accelrys, with two Accelrys speakers, two speakers who are industrial users of their software,
and the opportunity for hands-on demos after the presentations.
Lunch and reception provided.

Schedule (page down for full abstracts and speaker backgrounds):

9-9:45 registration check-in & payment; light refreshments

9:45 Introductory remarks by GGPF

10:00 David Rigby - Fellow, Accelrys
"Computational Modeling of Polymer-Containing Systems: Past, Present and Future"

11:00 short break

11:15 Bharat Patel - Senior Scientist, Owens Corning
"Simulating Polymers in Industry"

12:15 lunch break

1:30 Michael Makowski - Group Leader, Applied Scientific Computing, PPG Industries R&D
"Recent Advances in Mesoscale Modeling Methods and Their Successful Application to Coatings and Colloid Related Problems"

2:30 short break

2:45 Nick Reynolds - Director, Materials Science Applications, Accelrys
"Applications of Modeling in Solving Research Problems in the Polymer Industry"

3:45 Concluding Remarks & comments about demo

4:00 - 6:30 Materials Studio Software Demonstration with Wine & Cheese reception
Following the presentations, and simultaneous with the wine and cheese reception, Accelrys will demonstrate the latest version (3.2) of their Materials Studio modeling software. This also provides an excellent opportunity to discuss any issues or applications with the speakers.

Practical details:

1. Register by June 1 if at all possible. The fee will be $35, payable at the door.
No registrations will be accepted after June 6 except under extraordinary circumstances.
If you register and do not cancel before June 6, we will have to bill you even though you did not attend.

1. Please register through the web page
no later than June 1.
or, contact
Clayton Henderson, GGPF

2. PLEASE register if you plan to attend. We will close registration at about 120 people. For $35 this is quite a bargain, and should be a great summary of how far this field has come in the last years. Capabilities are available now on desktop that were too intensive for high end workstations some years ago. Tools are now available which may be unfamiliar to most people.

3. Parking is available on campus (as well as off campus). Directions and instructions will be sent to registrants. Please allow time to get to the campus, park, and arrive on time.

4. No food selection is necessary. Food will include vegetarian items. Please disregard the food choice selection when registering.

"Computational Modeling of Polymer-Containing Systems: Past, Present and Future"
David Rigby, Accelrys

The term Polymer Modeling has been used to describe a number of techniques whose aim is to describe or predict experimentally measurable properties of polymers in a wide variety of situations including dilute and concentrated solutions, bulk systems, crosslinked materials, chains adsorbed at interfaces or restricted to confined geometries, and polymers in liquid crystalline or other types of mesophase. Some properties of interest include molecular, conformational, crystalline, amorphous and mesoscopic aspects of structure, thermodynamics of miscibility (in either polymer-polymer or polymer-small molecule systems), PVT behavior, gas, small organic molecule and ion diffusion, small strain and ultimate mechanical properties, adhesion strength, viscoelastic behavior, thermal stability and electrical properties.

Although the use of models in polymer science predates modern computing machinery, computational polymer modeling today implies use of a computer or workstation to create atomistic, coarse-grained, topological or other representations of a system of interest. Properties are then deduced by solving the set of equations appropriate to describe the model. In this presentation, we will begin by briefly surveying the earliest, largely academic, applications of computers to study polymer properties before moving on to what might be termed the 'workstation era', which extended roughly from 1985-2000 and which saw the first appearance of commercial polymer modeling software. Finally, we conclude by reviewing some of the tools available today through fast desktop PCs for predicting polymer properties across a wide variety of length scales.

Speaker Background: Dr. David Rigby, Accelrys Fellow - Ph.D., Polymer Physical Chemistry, Manchester University

After completing his doctoral research under the guidance of Prof. R.F.T. Stepto on computational and theoretical studies of chain configurational behavior in polymer solutions, Dr. Rigby conducted postdoctoral experimental work on the thermodynamics of partially miscible copolymer blends using light and small angle X-ray scattering techniques in the laboratory of Prof. R.J. Roe at the University of Cincinnati. He returned to the field of modeling and simulation during subsequent work as a research faculty, publishing the first ever bulk simulation studies of the behavior of polymer glasses. In January 1990 he became involved with commercial scientific software, joining the newly-created Polymer Consortium at Biosym Technologies in San Diego, where he played a key role in development, marketing and support of the Amorphous Cell and Discover tools for the atomistic building, simulation and property prediction of systems containing polymers. Research in this area conducted with a small group of colleagues led to the creation of the highly successful COMPASS force field, which aims to provide researchers with the ability to predict properties of condensed phase organic materials with an accuracy comparable with experiment under a wide range of conditions.

Dr Rigby's current interests include simulation of the shearing of nanofilms, studies of membranes for fuel cell applications, force field parameterization and property calculations of aminofluorene-based chromophores, and developing efficient methods for extending accurate force field parameter coverage to
a variety of systems encountered the increasingly popular field of nanobiology.

"Simulating Polymer in Industry"
Bharat Patel - Senior Scientist, Owens Corning

With the impact of computational chemistry on industrial research growing everyday, we will look at some examples of its applications in the polymer industry. We will look at the broader impact of doing computational chemistry on research and development. We will look at the process of modeling and the steps one needs to take to ensure a visible and recognizable impact. As an example, we will look at the use of molecular modeling as a tool to predict polyester flexibility. Conventional polyester is a condensation product of terephthalic acid and ethylene glycol. In the conventional polyester the flexibility comes primarily from available flexibility of bonds in the ethylene glycol unit. We will look at the impact of changing this flexibilizer on the overall flexibility of the polymer, how to model these, the experimental verification and what the implications of the flexibility.

Speaker Background: As a Senior Scientist working at Owens Corning (1996-2001) Bharat’s areas of research are the structure/property relationship for polymeric materials. These polymeric materials range from film/facings/backings, adhesives/coatings, textile fibers, thermoplastics and thermoset materials. At Tesa Tape Inc. (Beisdorf AG, 1990-1996) Bharat was a Group Leader and a Senior Research Chemist with research interests in areas of adhesives & coatings - synthesis, formulation, processing, mechanisms and product development. Bharat earned his Ph.D. in Polymer Science from the University of Akron (synthesis, characterization and molecular modeling of polyesters) in 1991. He also has degrees in Textile Chemistry (1986) and a Bachelor’s in Chemistry (1984). Bharat has various awards, several publications (10) and patents (7). Member of ACS, PMSE, SPE.

"Recent Advances in Mesoscale Modeling Methods and Their Successful Application to Coatings and Colloid Related Problems"
Michael P. Makowski, Ph.D., PPG Industries R&D

Within the diversified chemicals sector, pressures to grow earnings, reduce costs and gain competitive advantage continue to increase in the face of reduced R&D budgets and staffing levels. As more markets continue to adopt a commodity posture, it becomes even more important to understand the bigger picture in order to provide total solutions.

With increased accessibility and reduced costs for high performance hardware, computational methods have become even more poised to add value within constrained R&D environments where cycle time, cost, patent strategy and environmental concerns have become prominent factors.

The successful application of computational chemistry in this context will be discussed with a focus on recent advances in molecular modeling methods of polymeric materials important for coatings applications.

Examples will be presented on several topics including:
- Miscibility and diffusion of surface active materials in polymeric coatings
- Effects of polymer morphology on ultimate properties
- Mesoscale studies on conventional, core-shell and reverse nanogels latexes

Speaker Background: Michael Makowski, Group Leader, Applied Scientific Computing, PPG Industries R&D, Pittsburgh, PA

B.S. Chemistry - University of Delaware
M.S. and Ph.D. Polymer Science - University of Akron.

During the course of his career, Mike has had the opportunity to work in all of the principle branches of scientific research (academic, industrial and government) and has held positions at Hercules, BF Goodrich, NASA, Cytec Industries (formerly American Cyanamid Company) and PPG Industries. Mike’s research interests have included ab initio electronic structure theory, classical mechanics, mesoscale methods, Monte Carlo and statistical thermodynamics methods.

Mike has made technical contributions to numerous projects that have ultimately resulted in the commercialization of new products, new processes or patents within several business sectors including: coatings, optical products, water treating, paper chemicals, fine chemicals, pharmaceutical intermediates, polymer additives and aerospace materials.

Mike’s current responsibilities include overseeing PPG’s scientific computing group whose mission is to apply modeling and simulation methods to projects originating from all business units. Mike's formal training and prior experiences as both a modeling practitioner and experimentalist combine to bridge the gap between results derived from first principles and their practical application.

"Applications of Modeling in Solving Research Problems in the Polymer Industry"
Nick Reynolds - Director, US Scientific Specialists, Accelrys

Software technology and molecular modeling and simulation in particular, have been a mechanism of driving forward rational design approaches in many industries and technologies, from aerospace to personal care. Atomistic simulations of amorphous materials such as polymers and organic molecules employing high quality force fields allow the accurate prediction of properties such as density, solubility parameter, and heat of vaporization. The prediction of the temperature and pressure dependence of density is also possible, while the prediction of temperature dependence of solubility parameter is very useful in the choice of materials for a miscible blend. Atomistic simulations can also be applied to study adhesion behavior in polymer systems, in order to quantify the binding of organic materials to polymer or inorganic surfaces. In addition to atomistic simulation methods, mesoscale methods have become available for prediction of the morphology of amorphous polymer blends. Mesoscale modeling is a coarse grain approach in which a polymer chain is described by a string of beads, with each bead representing a section of a chain or a cluster of molecules. With this approach, much larger size and time scales can be explored. These methods allow the prediction of polymer blend morphology and to study solution properties of surfactants and polymers such as surface tension and critical micelle concentration. Mesoscale simulations capture the chemical interactions between the polymer and solvent segments, and are parameterized through atomistic simulation or through experimental data. It is now possible to take a morphology model resulting from a mesoscale simulation, and apply a finite element analysis approach in order to predict engineering properties of a composite material. In this way, simulation methods can be applied to cover a range of size scales from the atomistic to engineering scale. Examples of these applications in each of these areas will be described.

Speaker Background: Nick Reynolds, Director, US Scientific Specialists, Accelrys

Nick Reynolds received his Ph.D. in Polymer Science and Engineering in 1990 from the University of Massachusetts, Amherst. He then worked as a post-doctoral research associate at the Max-Planck-Institute for Polymer Research in Mainz, Germany under the direction of Prof. Hans Spiess. He joined Molecular Simulations Inc., one of the precursors to Accelrys, in 1992 as a member of the scientific support group providing customer support, training, and contract research. He currently manages the US Pre-Sales Scientific Staff for Accelrys.

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