NISTIR 7409

NCMC Workshop Report

NCMC-10: Persistent Challenges in 

Combinatorial Materials Science

Michael J. Fasolka 

Carol E. Laumeier

Kathryn L. Beers

Christopher M. Stafford 

 
Standard Disclaimer: 

Certain equipment, instruments or materials are identified in this paper in order to adequately specify the 

experimental details. Such identification does not imply recommendation by the National Institute of 

Standards and Technology nor does it imply the materials are necessarily the best available for the 

purpose. 

 

Copyright Statement: 

Official contribution of the National Institute of Standards and Technology; not subject to copyright in 

the United States. 

 
NCMC Workshop Report 

NCMC-10, Completing the Combi Loop: Examining Persistent 

Challenges in Implementing Combinatorial Materials Science 

Hosted by the NIST Combinatorial Methods Center (NCMC) 

April 24-25, 2006 

National Institute of Standards and Technology, Gaithersburg, MD 20899

NCMC Workshop Report

NCMC-10: Persistent Challenges in 

Combinatorial Materials Science

Michael J. Fasolka 

Carol E. Laumeier 

Kathryn L. Beers 

Christopher M. Stafford 

Combinatorial Methods Group 

Polymers Division 

Materials Science and Engineering Laboratory 

National Institute of Standards and Technology 

Gaithersburg, MD 20899-8542

NISTIR 7409

February 2007

 

U.S. Department of Commerce

Carlos M. Gutierrez, Secretary 

Technology Administration 

Robert Cresanti, Under Secretary of Commerce for Technology 

National Institute of Standards and Technology 

 William Jeffrey, Director 
NCMC-10: Persistent Challenges in Combinatorial Materials Science 

NCMC Workshop Report 

NCMC-10: Persistent Challenges in Combinatorial Materials Science 

Hosted by the NIST Combinatorial Methods Center (NCMC) 

October 5-6, 2006 

National Institute of Standards and Technology, Gaithersburg, MD 20899

1) Introduction and NCMC-10 Workshop Goals 

Tremendous advances in the development and application of combinatorial and high-throughput 

methods for materials research have been accomplished over the past 15 years. Despite these 

accomplishments, today’s combinatorial materials science is met by some of the same 

challenges that faced early implementers. NCMC-10: Persistent Challenges in Combinatorial 

Materials Science, was a forum to examine these “persistent” measurement needs. The 

Workshop addressed library fabrication, which continually emerges as a problem when Combi is 

applied to new materials targets; and informatics/system integration, which has always been a 

central barrier to workflow development. Over the course of two days, the Workshop brought 

together 29 industry representatives from the 21 NCMC member institutions, along with academic 

researchers and more than 30 NIST staff (see Appendix C: NCMC-10 Attendee List). The 

Workshop included: 

• Technical symposia focused on the persistent challenges of Combi workflow integration 

and library fabrication. Experts from BASF Aktiengesellschaft, Cornell University, Dow 

Chemical, North Dakota State University, Building and Fire Research Laboratory (BFRL), 

and Materials Science and Engineering Laboratory (MSEL) gave plenary lectures on 

these subjects. 

• 10 lectures detailing MSEL Combi methods for polymer formulations, nanostructured 

materials, organic electronics, and inorganic electronic devices. 

• NCMC-led discussion sessions aimed at identifying key technologies, commercial 

instruments, and topics at national conferences needed to address persistent challenges 

to Combi implementation. 

• Tours and method demonstrations in NCMC and BFRL laboratory facilities. 

In conjunction with NIST’s mission of advancing measurement technologies that stimulate 

industry innovation, and the specific NCMC mission of developing combinatorial and highthroughput measurement methods for materials research, NCMC-10 had the following goals: 

• Discuss the persistent challenges in terms of specific Combi research scenarios 

• Examine established and emerging creative solutions to these problems 

• Create roadmaps for addressing persistent challenges, including 

o Priority technologies to be developed 

o Priority topics for national and international symposia 

o A statement of needs and specifications for instrument vendors 

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NCMC-10: Persistent Challenges in Combinatorial Materials Science 

2) Summary of the NCMC-10 Technical Program 

The NCMC-10 Technical Program (see Appendix A: NCMC-10 Agenda) provided scientific 

context for the Workshop goals, and introduced ideas germane to a Discussion Session (see 

following Sections 3 and 4). NCMC Director Michael Fasolka introduced and discussed the 

goals and structure of NCMC-10. 

To kick-off the technical symposium, a group of plenary lectures illuminating technical issues in 

combinatorial methods were presented. The first two lectures considered the challenges to 

Combi workflow development. Bret Chisholm, of North Dakota State University, lectured on The 

Importance of Understanding the Capabilities of a Combinatorial Workflow. This presentation 

gave a detailed, inside account of the statistical analyses Professor Chisholm’s team used to 

characterize the uncertainty, reproducibility, and precision of their combinatorial coatings 

discovery system. As the title suggests, this sort of analysis is extremely important for 

establishing the reliability of the system and the data it produces. Wolfgang Schrof, of BASF 

Aktiengesellschaft, discussed Flexible All-in-One Workflows – Challenge for Combinatorial 

Systems Integration. Dr. Schrof’s lecture considered the factors that can complicate the 

integration of combinatorial workflows. These included technical and measurement issues, such 

as informatics infrastructure development, and the difficulty of incorporating application testing. In 

addition, the presentation touched on some of the management and cultural issues - from training 

to acceptance of Combi data - that can hamper the use of combinatorial methods in a large 

organization. 

The next section of the Workshop considered creative solutions to the main barrier of 

implementing Combi for new materials sets: library fabrication. Matt Bishop, of Dow Chemical 

Company, talked about Dow’s Combi effort in Thermoset Formulations. Dr. Bishop’s lecture 

outlined how Dow researchers extended their existing combinatorial workflows and technology to 

handle these challenging systems. Eric Amis, Deputy Director of the Materials Science and 

Engineering Laboratory (MSEL) at NIST, presented Exploiting the Innovator’s Dilemma: Making 

Breakthroughs Happen. Dr. Amis’ vision-oriented lecture considered Combi in terms of a 

“disruptive technology” of the type described in C.M. Christensen’s book, The Innovator's 

Dilemma: When New Technologies Cause Great Firms to Fail. Bruce van Dover, of Cornell 

University, lectured on Combinatorial Exploration Using Cosputtered Thin Films. Professor van 

Dover’s presentation exemplified the power of highly flexible co-sputtering and co-deposition 

systems, and how they can be harnessed for Combi research of a variety of metal and oxide 

materials systems. Jeff Gilman, of NIST’s Building and Fire Research Laboratory (BFRL) at 

NIST, lectured on Leveraging Current Technology for Fabricating New Materials Libraries: 

Extrusion, Gradient Coating, and Liquid Handling and Analysis Platforms. Through his talk, Dr. 

Gilman gave an overview of the equipment his group modified, in cooperation with vendor 

partners, to construct combinatorial workflows for polymer composites and coatings. Equipment 

included a spray system for multicomponent gradient film formation, modified liquid handlers, and 

high-throughput measurements of performance properties (e.g., flammability). 

In addition, NIST staff reported on NCMC, NIST Polymers Division, and NIST Ceramics Division 

research. Generally, these talks focused on combinatorial and high-throughput measurement 

methods for new materials sets. Kathryn Beers, Project Leader, Polymer Formulations, 

discussed Radical Polymerization in Small Spaces. Dr. Beers’ lecture gave an overview of recent 

work in her project, harnessing microfluidics for creating libraries of solution-based and grafted 

polymers, and their application for combinatorial studies of polymerization kinetics, 

photopolymerized products, and responsive surfaces. Carl Simon, Polymers Division, discussed 

Combinatorial Polymer Scaffold Libraries. Dr. Simon’s talk described a new technique for making 

porous polymer tissue scaffolds with a gradient in blend composition. Nathan Gallant, Polymers 

Division, discussed Universal Gradient Substrates for “Click” Biofunctionalization. Dr. Gallant’s 

lecture described a new, versatile approach for creating surfaces imparted with gradients in 

grafted biofunctional moieties. This technique harnesses the NCMC UVO gradient device and 

NIST Combinatorial Methods Center (NCMC) Page 2 of 15
NCMC-10: Persistent Challenges in Combinatorial Materials Science 

the “click” chemistry route developed by Nobel Laureate Barry Sharpless. Leah Lucas, Polymers 

Division, discussed Combinatorial Thermal Platform for Study of Polythiophene Thin Film 

Structure and Organic Field Effect Transistors. The lecture discussed a study in which gradient 

techniques, in particular the NCMC gradient hotstage, were used to optimize the processing of 

organic electronic materials. Michael Fasolka, NCMC Director, presented an update on a 

NCMC technique for the high-throughput preparation of samples for transmission electron 

microscopy (TEM) analysis. This method harnesses a “peel off” approach to simultaneously 

harvest many samples from a combinatorial film library. Patty McGuiggan, NCMC, discussed 

Combinatorial Peel Measurements of Pressure Sensitive Adhesives, completed using a modified 

commercial texture analyzer. The technique is able to produce peel force master curves in a 

single experiment. Heqing Huang, NCMC, discussed Mechanics of Complex Interfaces: 

Interfacial Adhesion. As a follow-up to his NCMC-9 presentation, Thomas Chastek, NCMC, 

lectured on the design and performance of instruments for Microfluidic Light Scattering. Case 

studies included mapping of surfactant phase behavior over temperature and concentration. 

Finally, Makoto Otani and Kao-Shuo Chang, Ceramics Division, NIST, lectured about 

Development of a High-Throughput Characterization Tool for Combinatorial Thermoelectric 

Materials Research and Combinatorial Study of Metal Gate Electrodes on HfO2 for The Advanced 

Gate Stack, respectively.

NCMC-10 concluded with a series of tours and demonstrations in NCMC and BFRL laboratory 

facilities. Stations included the NCMC flow coater, surfactant library fabrication, microfluidic 

dynamic light scattering, high-throughput Transmission Electron Microscopy (TEM) specimen 

fabrication, buckling measurements of modulus, the NIST CD-SAXS (Critical Dimension Small 

Angle X-Ray Scattering) instrument, and gradient libraries of organic electronics materials. 

 

3) NCMC-10 Discussion Session Goals and Guiding Questions 

A central part of NCMC-10 was a Discussion Session, where Workshop attendees divided into 

Teams that rotated through three Breakout Sessions that were structured to: 

• Further examine library fabrication, system integration, and other persistent challenges to 

implementing Combi methods for materials. 

• Produce roadmaps that outline and prioritize: 

o Technologies and approaches that address current and emerging challenges 

o Topics for future workshops and symposia at national meetings 

o Specifications for vendor supplied Combinatorial and high-throughput 

instrumentation and software 

The Breakout Sessions were moderated by Michael Fasolka, Kathryn Beers, and Christopher 

Stafford, with assistance from Carol Laumeier, NCMC Outreach Coordinator. To guide the 

Sessions, the major themes and specific questions for consideration were distributed to 

attendees in advance of the Workshop, and are as follows: 

Breakout Session 1. Technologies Needed to Meet Persistent Challenges

A. What are the persistent challenges to your implementation of Combi today? What 

challenges to you foresee in two years? Consider, for example: 

 Design/fabrication of libraries for new materials sets. For what types of materials? 

For what kinds of processing parameters? 

 System/workflow integration. Where are your informatics “bottlenecks”? 

 Automation of existing equipment. What kinds of instruments? 

 High-throughput measurements. For what materials properties? 

 Measurement reliability. For what materials properties? 

 Database development 

 High-throughput data analysis. What kinds of data? 

NIST Combinatorial Methods Center (NCMC) Page 3 of 15
NCMC-10: Persistent Challenges in Combinatorial Materials Science 

B. What specific technologies are needed to meet your challenges? Consider, for example: 

 Library approaches and instrumentation 

 Measurement approaches and instrumentation 

 Informatics tools for system integration and data analysis 

 Standards and reference materials 

Deliverable from Session 1: A published NCMC report with prioritized lists of key technologies 

needed now and in two years.

 Breakout Session 2. Vendor-Supplied Instrumentation and Software 

A. What Combi-related products you would be inclined to purchase if they were commercially 

available today? What would be your required specifications for these products? 

Examples to consider: 

 Library fabrication equipment. For what materials systems? Over what 

variables? Required specifications?

 High-throughput measurement/screening instruments. For what properties? 

Required tolerances and specifications?

 Software systems. Examples:

o For high-throughput data analysis. For what kinds of data?

o For system integration. For what kinds of instruments/components?

 Reference materials. For what kinds of Combi measurements?

 Standard file formats for integration. For what kinds of instruments and data?

B. What types of commercial instrumentation and software do you currently use for Combi? 

What types of currently available instruments have caught your eye? In each case, how 

could these products be improved? Consider, for example: 

 Throughput

 Ability to automate

 Versatility

 Reliability

 System integration

 Your key specifications for improvement

C. What vendor companies would benefit from hearing these messages?

Deliverable from Session 2: A NCMC document outlining opportunities for vendors to develop 

or improve products for Combi. This report will be distributed to vendors, including those 

identified in 2C above, and will be posted on the NCMC Web site. 

Breakout Session 3. Workshops and National Symposia 

A. What topics should be addressed in future NCMC Workshops? 

B. What topics for Combi symposia at national conferences would draw your attendance and 

contribution? 

C. What emerging topics in Combi should be addressed through focused symposia at 

national conferences? 

D. At what national meetings would Combi symposia be useful? 

Deliverable from Session 3. Your input will be reflected in plans for future NCMC Workshops 

and symposium proposals submitted to conference committees. 

NIST Combinatorial Methods Center (NCMC) Page 4 of 15
NCMC-10: Persistent Challenges in Combinatorial Materials Science 

4) Discussion Session Summaries and Conclusions 

Breakout Session 1: Technologies Needed to Meet Persistent Challenges 

Michael J. Fasolka, Discussion Leader 

Discussion Summary

Two major themes emerged from this discussion. The first was related to combinatorial methods 

for high-viscosity organic fluid products. Here, major barriers still exist in terms of both library 

fabrication and high-throughput measurements. Current formulation and dispensing robots are 

still mainly geared for aqueous and low viscosity materials. To handle coatings, personal care, 

cleaning, and other consumer products, industry requires Combi liquid handling systems 

designed specifically for high-viscosity products. These must be able to accommodate viscous 

liquids, and ideally, powder fillers and additives. Integrated parallel mixing of samples is 

necessary, and thorough mixing is essential. Processing protocols must be flexible, with 

changing mixing times and speeds, temperature soaks, wait times, and order of component 

addition. Dispensing must likewise handle viscous, complex fluids, with solid additives. The last 

point is considered to be a huge barrier: “powders are extremely complicated,” stated one 

participant. Dispensing needs to be high precision (perhaps microliter resolution), and amenable 

to fabrication of dots and film patch libraries, as well as vial or plate arrays. 

The main high-throughput measurement barrier for fluid products remains complex rheology. 

Here, industry requires means to measure the complex viscosity of hundreds of formulations in a 

short period. Data quality and frequency range (perhaps 10-5 Hz to 5 Hz) needs to be 

comparable to a traditional rotational viscometer. Needs to measure so called “functional 

viscosity,” i.e., assessed in situ in a processing or application condition (e.g., a drying film), were 

also noted. Parallel/high-throughput measurements of the extent of mixing of complex fluids were 

also highlighted as a need. 

The second major theme concerned informatics barriers. Here, there were two types of needs. 

The first barrier was in automation of instrumentation and system integration. Participants noted 

that most vendor instrumentation (and software) is not designed to be automated or integrated 

with other devices or data structures. Given this, they pointed out needs for device independent 

data-passing protocols, interchange standards, and flexible data management systems. These 

areas were seen as good opportunities for vendors to improve their products or for new products 

(see Section 2, Summary of the NCMC-10 Technical Program). The second informatics 

needs were in datamining and modeling. According to participants, the lack of chemistry- and 

materials-specific tools for datamining of spectra or micrograph libraries, for example, were a 

serious and long standing impediment (see also Section 3, NCMC-10 Discussion Session 

Goals and Guiding Questions). 

In addition, needs for high-throughput measurements of surface properties were discussed. Here 

measurements of surface tension or surface energy during processing steps (e.g., film forming), 

were considered important. Surface area and surface energy measurements of porous products 

and particulate additives were also deemed important. 

Conclusions and Response

Through its research projects, the NCMC is continuing to address high-viscosity library fabrication 

issues. For example, novel approaches to deposition are currently being advanced through the 

development of a combinatorial “direct write” system (with vendor nScrypt) that can handle and 

mix viscous and particle laden fluids. This year, the NCMC invested in the second generation of 

this system, which includes precision translation stages, and will be developing and testing it for 

library deposition. On the measurement front, the NCMC is sponsoring a new Focus Project in 

combinatorial melt rheometry. Contact Kalman Migler (kalman.migler@nist.gov) for more 

information on this opportunity. In addition, the NCMC will continue to exploit microfluidics and 

other approaches for high-throughput measurements in fluid viscosity. 

NIST Combinatorial Methods Center (NCMC) Page 5 of 15
NCMC-10: Persistent Challenges in Combinatorial Materials Science 

In terms of informatics, the Center plans to focus future Workshop activities on the issues 

illuminated in these discussions. In particular, NCMC-12 will have sessions related to practical 

informatics development, interchange protocols and standards, and the newest advances in 

datamining methods. In addition, in 2007 the NCMC will create a new Web page on the 

Member’s Only Web site that will be a central resource for learning about and accessing the best 

open source informatics tools available to the community. 

In addition, the NCMC will continue to develop surface- and interface-related Combi tools through 

the new Mechanics of Complex Interfaces Project (contact Christopher Stafford, 

christopher.stafford@nist.gov) and the new Combi Nanotechnology effort (contact Michael 

Fasolka, michael.fasolka@nist.gov). 

Breakout Session 2: Vendor-Supplied Instrumentation and Software

Christopher M. Stafford, Discussion Leader 

Discussion Summary

There was some discussion as to whether modifying commercial equipment (“Combi-fying”) inhouse would nullify any warranty that the vendor offered. Many attendees noted incidences 

where it did in fact void the warranty. Others mentioned that they have approached certain 

vendors about partnering together to provide a unique solution that would enable that instrument 

to incorporate libraries and high-throughput data collection and output. This could be an area 

where the NCMC could educate instrument vendors about combinatorial and high-throughput 

methods, and company’s eagerness to purchase such instruments. 

On a related note, there was a consensus among all three groups that informatics is a critical and 

pivotal element that always surfaces when implementing C&HT (combinatorial and highthroughput) approaches. Inherent to informatics is instrument communication (input) and data 

standards (output). There needs to be cost-effective solutions to these challenges. Instrument 

vendors need to gain awareness of C&HT so that they can provide simple but effective solutions, 

such as having a series of DLLs or ActiveX drivers on hand for those who may request them. 

The ability to handle high-temperature applications in a variety of instruments was a common 

theme. Many instruments that are already on the market for C&HT are designed for the bio- and 

pharma- fields, where water is the primary component/carrier, and as such are relegated to 

temperatures below 100 oC. The material science community requires that much higher 

temperatures be accessible. This also highlights the need for these instruments to be engineered 

to handle volatile (and often flammable) solvents at these high temperatures. 

There appears to be a real void (and thus opportunity for vendors) in instruments for 

handling/dispensing high viscosity materials and solids. This continues to be brought up in 

personal discussions and at national meetings. Additionally, it is pervasive that the polymer 

community be able to measure complex rheology in a high-throughput manner. Finally, highthroughput high-resolution imaging (Scanning Electron Microscopy, TEM, Scanning Probe 

Microscopy, etc.) needs to be addressed, as these analytical tools are seen as a bottleneck to 

completing the Combi process. 

Finally, an interesting discussion centered on affordable, portable instruments for education 

purposes. These instruments would help educate the next generation of scientists on C&HT and 

provide them with real-life experience with this new toolset. This would be most beneficial to the 

academic community, but also has an interesting place in the industrial sector, as they embark on 

educating management, customers, and suppliers on the power of Combi, and how it will help 

drive business. 

NIST Combinatorial Methods Center (NCMC) Page 6 of 15
NCMC-10: Persistent Challenges in Combinatorial Materials Science 

Conclusions and Response

The main conclusion is that instrument vendors need to be educated about the rigor, flexibility, 

and specifications required from users who wish to integrate devices into combinatorial 

workflows. In addition, there are key opportunities for vendors to develop and produce new 

needed measurement tools. To this end, the NCMC will create a “Message for Vendors” Web 

page on the NCMC Web site that outlines key requirements for existing tools, especially software 

interfaces, and opportunities in complex rheology, high temperature processing, and automated 

electron microscopy. In addition, vendors will be invited to a future Workshop (e.g., NCMC 12) to 

take part in a forum to discuss these issues. Moreover, this year we will make a concerted effort 

to recruit instrument manufacturers into the NCMC consortium. Current NCMC member 

organizations are encouraged to suggest appropriate vendor companies; please email 

suggestions to combi@nist.gov. 

Breakout Session 3: Workshops and National Symposia

Kathryn L. Beers, Discussion Leader 

Discussion Summary

During the three subgroup discussions, a number of topics and themes emerged. With regard to 

NCMC Workshops, all subgroups stressed that some form of tutorial or short course would be 

valuable for new members. Suggestions included adding a half-day or full-day review into the 

Workshop, and producing materials that could be used as outreach to the academic community 

for training graduate students. One participant used the term “Creative Combi 101” to describe 

the NCMC contribution to the community. 

All three groups discussed the topic of statistical methods and data analysis. There was a lot of 

interest in data modeling; however, suggestions ranged from requesting a tutorial in the field from 

world-class experts, to concerns that such a session might not be appropriate for the typical 

NCMC audience, and that levels of application and strategy similar to Bret Chisolm’s talk were 

more valuable. 

Modeling in general, and computational methods as a compliment to combinatorial 

experimentation were also a top interest. In particular, the identification and understanding of 

descriptors for data sets, as well as development of surrogates and predictors which could 

substitute for testing, were of interest. 

Understanding the relationship between fundamental and performance properties was another 

popular topic. Challenging cultural resistance to change and acceptance of new tests in place or 

complimentary to established performance metrics (e.g., scratch tests), discovering real 

correlations, and sharing experiences among various member companies were all interesting 

topics. 

Shared experiences were a popular request as well. Details relating to success stories, including 

start-up plans, costs to market and impact information, as well as bringing in vendors to discuss 

future opportunities for C&HT R&D were all of interest. 

The general consensus was that Workshops that focus on specific application areas (e.g. 

Nanotechnology, Formulations, Coatings, etc.), were more successful/interesting than those 

focused on more general themes. Other suggested topics for future meeting included Electronics 

(Combi device development for chips, circuits, and sensor development), Bio (including bringing 

in C&HT veterans from Pharma to share experiences from a more developed Combi community), 

Energy (alternate feedstocks, fuel cells, hydrogen storage), and Consumer Products and Alloys. 

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NCMC-10: Persistent Challenges in Combinatorial Materials Science 

More information on the pros and cons of a variety of new forums for Combi symposia can also 

be found in the transcribed notes (see Appendix B: Raw Discussion Session Notes), including 

AIChE, a replacement for the defunct Combi Gordon Research Conference and other issues. 

Conclusions and Response

As organizers of Combi-related symposia at several upcoming national and international 

conferences, NCMC staff members are positioned to shape some of the directions and content of 

these meetings. Two examples include the Fall 2007 Materials Research Society meeting 

(Boston, Fasolka co-organizer), and the 5th International Workshop on Combinatorial Materials 

Science and Technology (Fall 2008, site in Germany TBA, Fasolka co-organizer). The MRS 

symposium has a traditional focus in Combi applications, and in this sense the NCMC is 

dedicated to advancing consortium interests. Accordingly, organic formulation science will be 

forwarded as a focus of the event, as well as “emerging” areas of organic electronic devices, bio, 

and so called “complex materials” that contain both organic and inorganic components. Given its 

size and international attendance, the International Combi Workshop series seems poised as a 

replacement for the Combi Gordon Research Conference (GRC). The challenge is to grow the 

soft materials components (polymers, coatings, bio) of this event, which historically has had a 

strong focus in catalysis and inorganic materials. Headway was made in this respect at the 4th

Workshop (December 2006, Puerto Rico), and the NCMC is committed to ensuring that 

consortium interests are represented and advanced in these Workshops. 

With respect to future NCMC Member Workshops, the advice culled from these discussions will 

be continually and directly implemented in these events. Our goal will be to keep the Workshops 

focused on current issues and practical knowledge. Priority topics will be a review seminar or 

short course (“Creative Combi 101”) for new users, practical informatics and modeling issues and 

development, a “Veterans Forum” (including representatives from Pharma), and Combi for 

emerging materials systems, such as biomaterials/healthcare, organic electronics, and complex 

materials. 

5) For More Information 

• For more information about the NCMC-10 Workshop, NIST Combinatorial Methods 

Center, NCMC research, or NCMC membership, please visit the NCMC Web site at 

www.nist.gov/combi, or contact: 

Carol Laumeier, NCMC Outreach Coordinator 

carol.laumeier@nist.gov 

301-975-6093 

Michael Fasolka, NCMC Director 

michael.fasolka@nist.gov

301-975-8526 

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NCMC-10: Persistent Challenges in Combinatorial Materials Science 

Appendix A: NCMC-10 Agenda

NCMC-10: Persistent Challenges in Combinatorial Materials Science 

October 5 - 6, 2006 ◊ Bldg. 101 / Lecture Room B 

Thursday, October 5, 2006 - Morning 

9:00 am Welcome and Workshop Introduction 

Michael Fas olka, Director, NIST Combinatorial Methods Center

Workflows and System Integration

9:30 am Invited Lecture 

 Bret Chisholm, North Dakota State University 

The Importance of Understanding the Capabilities of a Combinatorial Workflow 

 

10:30 am Invited Lecture 

 Wolfgang Schrof, BASF Aktiengesellschaft 

 Flexible All-in-One Workflows – Challenge for Combinatorial Systems Integration 

 

11:20 am Invited Lecture 

Matt Bishop, Dow Chemical Company 

Thermoset Formulations 

Thursday, October 5, 2006 - Afternoon

Library Design and Fabrication

1:20 pm Invited Lecture 

Eric Amis, Deputy Director MSEL, NIST 

Exploiting the Innovator’s Dilemma: Making Breakthroughs Happen 

2:10 pm Invited Lecture 

Bruce van Dover, Cornell University 

Combinatorial Exploration Using Cosputtered Thin Films 

3:10 pm Invited Lecture 

Jeff Gilman, Building and Fire Research Laboratory, NIST 

Leveraging Current Technology for Fabricating New Materials Libraries: 

Extrusion, Gradient Coating, and Liquid Handling and Analysis Platforms 

Discussion Sessions – Lecture Room B and Room B-111

4:00 pm Introduction: Michael Fasolka, Director, NIST Combinatorial Methods Center 

4:10 pm Discussion Moderators: Fasolka, Beers, and Stafford 

5:15 pm Adjourn

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NCMC-10: Persistent Challenges in Combinatorial Materials Science 

Friday, October 6, 2006 – Morning 

NCMC Update 

8:45 am Michael Fasolka, NCMC 

Welcome Back 

8:50 am Kathryn Beers, NCMC 

Radical Polymerization in Small Spaces 

9:20 am Carl Simon, NIST 

 Combinatorial Polymer Scaffold Library 

9:40 am Nathan Gallant, NIST 

 Universal Gradient Substrates for “Click” Biofunctionalization 

 

10:00 am Leah Lucas, NCMC 

 Combinatorial Thermal Platform for Study of Polythiophene Thin Film Structure 

and Organic Field Effect Transistors 

10:30 am Michael Fasolka, NCMC 

 Update: High-Throughput Preparation of Specimens for TEM 

10:50 am Patty McGuiggan, NCMC 

 Combinatorial Peel Measurements of Pressure Sensitive Adhesives 

11:10 am Heqing Huang, NCMC 

 Mechanics of Complex Interfaces: Interfacial Adhesion 

11:30 am Tom Chastek, NCMC 

 Microfluidic Light Scattering 

11:50 am Makoto Otani, Electronic & Optoelectronic Materials Group, MSEL 

Development of a High-Throughput Characterization Tool for Combinatorial 

Thermoelectric Materials Research 

12:10 pm Kao-Shuo Chang, Electronic & Optoelectronic Materials Group, MSEL 

Combinatorial Study of Metal Gate Electrodes on HfO2 for The Advanced 

Gate Stack 

Friday, October 6, 2006 – Afternoon 

NCMC Tours and Demonstrations 

1:30 pm Lab Tours – convene in the NCMC Labs, Building 224, Room B204 

3:30 pm Adjourn

 

NIST Combinatorial Methods Center (NCMC) Page 10 of 15
NCMC-10: Persistent Challenges in Combinatorial Materials Science 

Appendix B: Raw Discussion Session Notes 

Breakout Session 1: Technologies Needed to Meet Persistent Challenges 

Group 1 

1) Roadblocks 

a) Money 

b) Less expensive technologies 

i) Dispensing 

ii) Higher viscosity 

iii) Parallel Mixing 

iv) Integration (hardware) 

v) Design with automation in mind 

2) “Automationware” 

a) Software (many types) 

b) XML? 

i) NIST support/working group 

c) Windows flaws, viruses 

i) Device independent protocols 

3) Hardware 

a) Flexible mixing & processing 

b) Dye 

c) Rheology (complex) 

4) Informatics for chemistry 

5) NIST ask vendors 

Group 2 

1) Roadblocks 

a) Price vs. throughput (information for vendors) 

b) Automation 

2) Dispensing – high precision 

a) Solids, liquids, high viscosity (additives) 

b) Complex issue – powders are complicated 

3) Rheology performance testing 

4) Data management system 

a) Quantitative, data mining 

Group 3 

1) Measurement 

a) Surface tension (during process in situ, during film forming) 

b) Function viscosity (during process in situ, during film forming) 

c) Tg (glass transition temperature) 

d) Surface area – pores (quantitative and high-throughput) 

e) Surface energy – high surface area systems (dust), particles in pores 

f) ICP, AAS 

2) Rheology 

3) Interchange standards 

4) NIST/vendor working group 

a) Hardware integration 

Breakout Session 2: Vendor-Supplied Instrumentation and Software

Group 1 

1) Does “Combi-fying” null warranty? 

a) Flexibility/reconfiguring 

NIST Combinatorial Methods Center (NCMC) Page 11 of 15
NCMC-10: Persistent Challenges in Combinatorial Materials Science 

b) Partnership? 

c) Legal agreements 

2) High viscosity/solids 

a) LHR (liquid handling robot) 

3) More versatile plate readers 

a) High temperature (>100 degrees C) 

4) Informatics packages 

a) Cost effective 

b) Data standards 

i) Symyx 

ii) Waters 

iii) Mettler - Toledo 

Group 2 

1) Communication standards 

a) Importing sample information 

2) Analytical tools 

a) Handle high temperature/volatiles/flammables 

3) Multichannel solid dispensing 

4) Product recovery/isolation 

5) Complex rheology 

6) Sample preparation for high-resolution imaging 

a) SEM (scanning electron microscopy) 

b) TEM (transmission electron microscopy) 

c) AFM (atomic force electron microscopy) 

Group 3 

1) Coordinated sample loading/fiduciary 

2) Vendor awareness to high-throughput 

a) DLL, ActiveX, etc. 

3) Affordable, simple academic combinatorial and high-throughput tools for education purposes 

4) STANDARDS 

5) 10 mL equivalent of microtitre (“macro”) 

a) 24 or less 

b) Bottom visibility 

Breakout Session 3: Workshops and National Symposia

Group 1 

1) Cross-fertilization is good, but associated “training” is also valuable 

a) Tutorials 

b) 1⁄2 day or 1 day tagged onto normal meeting 

c) Short Course? 

d) Discussions / Reaching out to Academia (training the next generation) 

2) with tutorials and short courses 

3) Statistics Important 

4) Overview of general approaches 

5) How to Apply in Combi? 

6) Basic Language of the statistics community 

a) Who are the speakers? 

7) Wolfgang can suggest (gave names of several German professors: Honerkamp from 

Freiburg; Hamprecht from Heidelburg) 

8) Computational 

a) Modeling – emerging technology? 

b) Interfacing with data management (for descriptors?) 

c) Improving use and understanding of descriptors 

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9) GRC: canceled and sorely missed? 

10) In Europe – a new model, possibly sponsored by DeChema (maybe early 2008) to help 

replace GRC (Gordon Research Conference) with worldwide audience (100 to 150 

attendees) 

11) AIChE (American Institute of Chemical Engineers) 

12) Only if pushing into processing (missing and a variable, curing, sputtering, layering) 

a) Scaling problems? 

13) CRS (Controlled Release Society) 

14) Colloid Science Area / Societies? (Simon Gibbon) 

a) Need applications 

b) Expertise demand defined 

c) Extension to phys. schem. 

15) Formulations Community 

a) Again phys. chem. 

Group 2 

1. Tutorials / Short Courses good 

2. Combi Device Development 

a) Circuits, chips, OLEDs (organic light emitting diodes) (NIMS [National Institute of 

Materials Science Japan], Philips, etc.) 

b) All encompassing topic 

c) A whole new level of library fabrication 

d) Sensor Discover / Development (New Sensor Technology 

e) Symyx oil gauge 

3. Consumer Products 

a) Characterization, Rheology, Formulation 

4. Maybe Alt. Energy (alternate feedstocks, e.g. biodiesel?) 

5. General application areas as topics tend to work better (nano, formulation, elec., etc.) 

6. Statistics may be too “dry” for a whole session 

a) Maybe NCMC not right forum 

b) Bret Chisholm’s talk was a good level and very valuable 

c) Applications and strategies more appropriate for this audience 

7. More success stories 

a) Start-up costs ($$) 

b) Marketed successes (with statistics data) 

8. Performance / Property Correlations 

a) Overcoming cultural prejudices 

b) Brining in external validation sources 

9. Modeling 

a) In data mining 

b) Descriptors / design 

10. Interdisciplinary communication 

11. Alloys? (possible topic) – ternaries and higher (Hysitron) 

Group 3 

1) Creative Combi 101 

2) Sharing Company Experiences 

3) Vendors (Research-Oriented Discussions) 

a) Where is the area going? Symyx, HTE, Avantium, Accelerys, Waters, Spotfire, smaller 

start-ups 

4) Porous Materials 

5) C&HT (combinatorial and high-throughput) Success Stories / Impact 

a) More depth 

b) Start-up Plans 

6) Statistical Methods / Analysis (Yadu can suggest speakers) 

a) Modeling Data 

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b) Visualization 

7) Relationship between fundamentals and performance properties 

a) Challenging cultural acceptance 

b) Discovering real correlations 

c) Experiences / Successes (e.g. surf. energy and biofouling example of Bret Chisolm) 

8) Pitfalls and Warnings 

9) Property / Performance Relationships in general 

a) Which ones work, which ones don’t? 

10) Testing Substitutions 

a) Predictors / Surrogates 

11) Focus on Specific Material Areas? 

a) Nano, Coatings, 

12) Photovoltaics, Gen. Electronic Devices (organic, composite electronics) 

13) Next Generation Audience? 

a) Review previous ground for newcomers 

14) Alternate Energy (Fuel cells, H-storage, etc.) 

15) Bio 

a) Reach out to the veterans 

b) Pharma (correlating experience with drugs to materials?) 

16) AIChE (American Institute of Chemical Engineers): community has not been included to date 

and has HUGE knowledge base / history (MechEng., too) in mixing, heat transfer, transport 

phenomena in general 

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Appendix C: NCMC-10 Attendee List

NCMC Member Attendees

Air Products & Chemicals David R. Hubble 

Air Products & Chemicals Svetlana M. Ivanova 

Air Products & Chemicals Michael S. Lowry 

Air Products & Chemicals Menas S. Vratsanos 

Arkema Inc. Christopher A. Bertelo 

Arkema Inc. Stephan Moyses 

Avon Products, Inc. John Brahms 

Avon Products, Inc. Prithwi Maitra 

Avon Products, Inc. Derrick McKie 

Bayer Material Science Nancy Hessler 

Bayer Material Science Peg Kendi 

Chemistry Innovation Knowledge 

Transfer Network 

John Whittall 

 [The Dolomite Centre Ltd.] Harold Swerdlow 

 [Univ. of Liverpool] Andrew Cooper 

Dow Chemical Company Don Patrick 

Honeywell International Mickey McDonnell 

 [UOP] Frank Modica 

Hysitron Inc. Ryan Major 

Hysitron Inc. Oden Warren 

ICI/National Starch & Chemical Yadunandan Dar 

ICI/National Starch & Chemical Simon Gibbon 

PPG Industries Kevin Gallagher 

Rhodia Inc. Bertrand Pavageau 

Symyx Michael Smith 

NIST Attendees

Jae Hyun Kim Joseph Antonucci 

Carol Laumeier Matt Becker 

Brian Okerberg Thuy Chastek 

Kirt Page Jun Young Chung 

Derek Patton Aaron Forster 

Stephanie Scierka Sheng Lin-Gibson 

Chad Snyder Marty Green 

Christopher Stafford Kazunori Iida 

Scott Stanley Alamgir Karim 

Chengqing Wang Chang Xu 

Invited Speakers

BASF Aktiengesellschaft Wolfgang Schrof 

Cornell University R. Bruce van Dover 

Dow Chemical Company Matthew T. Bishop 

North Dakota State University Bret Chisholm 

NIST Speakers

Eric J. Amis/MSEL Jeffrey W. Gilman/BFRL 

Kathryn Beers/NCMC Heqing Huang/NCMC 

Kao-Shuo Chang/MSEL Leah Lucas/NCMC 

Tom Chastek/NCMC Patty McGuiggan/NCMC 

Michael Fasolka/NCMC Makoto Otani/MSEL 

Nathan Gallant/NIST Carl Simon/NIST 

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