NSF Directorate for Engineering | Division of

1. NSF Directorate for Engineering | Division of Chemical, Bioengineering, Environmental, and Transport Systems (CBET) Transport and Thermal Fluids Cluster Interfacial Processing and Thermodynamics Program Director - Bob Wellek - rwellek@nsf.gov Research Impact Focus and Trends Advanced Materials Processing at the Interface Bio-molecular Processing at the Interface Interfacial and Transport Processes with Impact on Energy and Environmental Issues 1

2. Phenomenological Considerations Directed- and Self-Molecular Assembly of novel Surfactant-Based Films, Structures, and Composites, including polymers Bio-molecular Interfaces Nano-materials for Functional Materials, such as used for sensors and anti-fouling surfaces Polymer Micro- and Nanostructures Molecular Thermodynamics and Mass Transfer 2

3. Budget FY 2009-Approximately $6.8 Million Description Total Proposals Received Unsolicited Awards CAREER (18 Proposals) EAGER GOALI Workshop/Conferences Supplements (REU, etc.) Total Dollars - - - $3,956,000 $406,000 $50,000 $375,000 $201,000 $94,000 # of Awards 223 24 4 1 1 12 9 3

4. Interfacial Phenomena Emphasis Areas: Functional Micro- & Nano-structures and Materials  Molecular Assembly in Solution  Bio-related Functional Surfaces Polymer & Other Materials Processing - - Thin Polymer Films, Particles and Coatings 4

5. Mass Transport Emphasis Areas: Bioprocessing & Biomedical Materials at Interfaces Membranes, Polymer (with other programs) Diffusion Transport in Supercritical Fluids and along/at Interface • Molecular Modeling & Simulation 5

6. Phase Equilibrium and Solution Thermodynamics Emphasis Areas: Simulations of Complex Fluids Energy and Environmental Implications Surface Phenomena & Microscale Biological (with Other Programs) Polymer Systems Molecular Simulations(Compared with Experimental Studies) 6

7. Molecular Recognition in Microarrays: A Computer Simulation Study Target Segment 7 8 9 10 Probe Segment 6 5 6 7 5 3 4 4 2 3 1 1 2 Carol K Hall - North Carolina State University  Lattice Monte Carlo Simulations Objective:Use lattice Monte Carlo simulation to develop guidelines for designing microarrays with maximum sensitivity and specificity Method and Systems  Self avoiding walk on a 3D cubic lattice Lattice Monte Carlo in NVT ensemble Each segment represents a sequence of nucleotides Each “Target” segment uniquely hybridizes with corresponding “Probe” segment Intermediate resolution DNA model Objective:Develop an intermediate resolution model For single and double stranded DNA suitable for use with discontinuous molecular dynamics (DMD) to study hybridization process on microarrays Cartoon juxtaposing atomic resolution of a double-stranded B-DNA decamer 7 CBET- 0625888

8. Biosensors with Novel Polymer Surfaces Igal Szleifer - Purdue University Bio-sensors: Use of special polymers that are selectively responsive to bio-molecules. The function of biosensors to recognize specific proteins (analyte) is based on selective binding of the analyte coupled with a process that signals the presence of the bound protein. Developed a general molecular theory that provides quantitative predictions for the properties of responsive polymer layers.  Developed the first complete treatment of equilibrium current-voltage curves for electrochemically active polymer modified electrodes 8 CBET-0338377

9. Targeted Drug and Therapeutic Delivery to Cell Membranes Ravi Radhakrishna - University of Pennsylvania Model Simulations of vesicle-bud formation in cell membranes under the influence of curvature inducing proteins Novel Applications of multiscale modeling in systems biology, pharmacology by providing routes to discern pathological cellular trafficking fates Discovery of hidden biological mechanisms involved in intercellular signaling 9 CBET-0730955

10. Sensors: Biosensor Arrays from Intact Receptor Proteoliposomes Immobilized onto Surfaces Alexander Couzis, Charles Maldarelli, Lane Gilchrist, and David Calhoun – City College of New York Membrane receptors represent the single largest category of cell surface targets with therapeutic effects, but they require the lipid bilayer’s hydrophobic environment to maintain activity ex vivo. This requirement prevents forming sensor arrays using fluid spotting. Previous efforts have incorporated the membrane receptors into planar bilayer structures on surfaces in order to fulfill the requirement of a lipid environment to maintain their activity. It is shown that small liposomes remain intact when adsorbed inside functionalized microwells that attract the liposomes. The size of the liposomes is matched to the size of the wells so that only one liposome attaches into each well. The background surface is functionalized with a polyethylene glycol oligomer to resist liposome adsorption and unraveling. It is also shown the applicability of the liposome microarray platform for bio-detection. GM1 receptors incorporated into the liposome arrays bind with high selectivity and specificity the Cholera Toxin Subunit B. 10 CTS-0428673

11. CAREER: Heterogeneous and Competitive Self-assembly at Liquid-Liquid Interfaces B B g A A sA Pickering Emulsions BSA (a) Ratio of 2:1 (b) Ratio of 2:1 Lenore L. Dai - Texas Tech University Goals: To integrate research and education centering on heterogeneous and competitive self-assembly at liquid-liquid interfaces. Approaches: To self-assemble heterogeneous colloidal lattices at Pickering emulsion interfaces. To simulate heterogeneous or competitive self-assembly of surfactants and nanoparticles at liquid-liquid interfaces Results (Part I): Heterogeneous Colloidal Lattices: Sulfate-treated polystyrene particles can form heterogeneous colloidal lattices made of 0.2 mm and 1mm Presence of carboxylate-treated polystyrene particles (in red) inhibits the formation of colloidal lattices but a small percentage can be incorporated into a binary colloidal lattice made of mostly sulfate-treated polystyrene particles (in green) Results (Part II): MD Simulations of Interfacial Self-assembly of Surfactants and Nanoparticles Simulate migration and final equilibrium of surfactant sodium dodecylsulfate (SDS) and modified hydrocarbon nanoparticles “Attachment” of surfactants to nanoparticles in water followed by “detachment” at oil-water interfaces At low surfactant concentration, surfactants & nanoparticles co-equilibrate at the interfaces whereas at high surfactant concentration, the surfactants deplete nanoparticles away. In-situ self-assembly of nanoparticles (in red) and surfactants (in yellow) 11 CBET-0644850

12. Phase Behavior of Block and Graft Styrene Copolymers in Near-critical and Super-critical Solvents Maciej Radosz - University of Wyoming All known drug-delivery nanoparticles made in aqueous solutions have a low concentration of hydrophobic drugs (low drug loading) and require an expensive freeze-dry process to recover a dry product. For the first time, researchers have been able to gain insights into solvent compressibility effects on block-copolymer micellization and relate them to the homopolymer phase behavior.  These insights open up new approaches to controlling micelle formation and drug partitioning with small changes in solution pressure, rather than with changes in solution temperature and composition alone. Near critical solvents should allow for a pressure-tuned drug partitioning, hence higher drug loading, and a more efficient dry-product recovery upon solvent decompression. 12 CBET-0244388