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1. Influence of Higher Valence Ions on Flexible Polyelectrolytes Stiffness and Counter-ion Distribution
Published: 4/28/2016
Authors: Alexandros Chremos, Jack F Douglas
Abstract: We investigate the influence of counter-ion valency on the flexibility of highly charged flexible polymer chains by molecular dynamics simulations that include both salt and an explicit solvent. As observed experimentally, we find that divalent c ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=919775

2. Coupling of isotropic and directional interactions and its effect on phase separation and self-assembly
Published: 2/16/2016
Authors: Debra Jean Audus, Francis W Starr, Jack F Douglas
Abstract: The interactions of molecules and particles in solution often involve an interplay between isotropic and highly directional interactions that lead to a mutual coupling of phase separation and self-assembly. This situation arises, for example, in prot ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=919595

3. Impact of Monovalent Counter-ions on the Conformation of Flexible Polyelectrolytes Having Different Molecular Architectures
Published: 2/11/2016
Authors: Alexandros Chremos, Jack F Douglas
Abstract: We explore the condensation of monovalent counter-ions on the molecular conformation of highly charged flexible polyelectrolytes for a range of molecular topologies (linear chains, stars, and unknotted and trefoil rings) by molecular dynamics ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=919701

4. Counter-ion distribution around flexible polyelectrolytes having different molecular architecture
Published: 1/30/2016
Authors: Alexandros Chremos, Jack F Douglas
Abstract: We explore the coupling between configurational shape of flexible highly-charged polyelectrolytes of variable topology (linear chain, star, unknotted and trefoil ring) and the counter-ion distribution by molecular dy-namics simulations th ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=918922

5. Intrinsic Conductivity of Carbon Nanotubes and Graphene Sheets Having a Realistic Geometry
Published: 11/23/2015
Authors: Luis Fernando Vargas Lara, Ahmed M. Hassan, Edward Joseph Garboczi, Jack F Douglas
Abstract: The addition of carbon nanotubes (CNTs) and graphene sheets (GSs) into polymeric materials such as epoxy resins can greatly enhance the conductivity and alter the electromagnetic response of the resulting nanocomposite material. The extent of thes ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=918785

6. When does a branched polymer becomes a particle?
Published: 9/17/2015
Authors: Alexandros Chremos, Jack F Douglas
Abstract: Melts with topologically distinct molecular structures are investigated by molecular dynamics simulation. We determine the mean polymer size and shape, and glass transition temperature for each molecular topology. Both in terms of structure and dynam ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=918746

7. Dimensional Reduction of Duplex DNA Under Nanofluidic Slit Confinement
Published: 8/19/2015
Authors: Luis Fernando Vargas Lara, Jack F Douglas, Samuel M Stavis, Elizabeth A Strychalski, Jon C Geist, Brian Joseph Nablo
Abstract: There has been much recent interest in the dimensional properties of duplex DNA under nanoscale confinement conditions as a problem of fundamental interest in both technological and biological fields. This has led to a series of measurements by f ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=917678

8. Confronting the Complexity of Commercial Carbon Nanotube Materials
Published: 5/13/2015
Authors: Luis Fernando Vargas Lara, Jack F Douglas
Abstract: The morphology of commercially available carbon nanotube materials is often much more complex than the term ,carbon nanotubeŠ (CNT) would imply. Commercial CNT materials are typically composed of roughly spherical CNT domains having a highly rami ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=916178

9. Interplay of particle shape and suspension properties: a study of cube-like particles
Published: 3/20/2015
Authors: Debra Jean Audus, Ahmed M. Hassan, Edward Joseph Garboczi, Jack F Douglas
Abstract: With advances in anisotropic particle synthesis, particle shape is now a feasible parameter for tuning suspension properties. However, there is a need to determine how these newly synthesized particles affect suspension properties and a need to solve ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=917500

10. Critical Examination of the Colloidal Particle Model of Globular Proteins
Published: 2/3/2015
Authors: Prasad Srinivasan Sarangapani, Steven D Hudson, Ronald Leland Jones, Jack F Douglas, Jai Avinash Pathak
Abstract: Recent studies of globular protein solutions have uniformly adopted a colloidal view of proteins as particles, a perspective that neglects the polymeric primary structure of these biological macromolecules, their intrinsic flexibility and their abi ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=915903



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