John F. Ankner

Bio: John F. Ankner is an academic researcher from Oak Ridge National Laboratory. The author has contributed to research in topics: Neutron reflectometry & Neutron. The author has an hindex of 31, co-authored 137 publications receiving 3505 citations. Previous affiliations of John F. Ankner include Louisiana State University & University of Tennessee.

Neutron reflectivity study of the density profile of a model end-grafted polymer brush: Influence of solvent quality

Abstract: Neutron reflectivity measurements are made on a chemically end-grafted polymer brush swollen over a range of temperatures above and below the theta point. Good agreement between the brush profiles and recent self-consistent field calculations and numerical simulations is obtained for temperatures in the vicinity of the theta point and in a good solvent. The expansion of the main body of the brush resembles a swelling gel, while the brush tail expands similarly to a polymer in solution.

The Spallation Neutron Source in Oak Ridge: A powerful tool for materials research

Abstract: When completed in 2006, the Spallation Neutron Source (SNS) will use an accelerator to produce the most intense beams of pulsed neutrons in the world. This unique facility is being built by a collaboration of six US Department of Energy laboratories and will serve a diverse community of users drawn from academia, industry, and government labs. The project continues on schedule and within budget, with commissioning and installation of all systems going well. Installation of 14 state-of-the-art instruments is under way, and design work is being completed for several others. These new instruments will enable inelastic and elastic-scattering measurements across a broad range of science such as condensed-matter physics, chemistry, engineering materials, biology, and beyond. Neutron Science at SNS will be complemented by research opportunities at several other facilities under way at Oak Ridge National Laboratory.

Surface Modification via Chain End Segregation in Polymer Blends

Abstract: We have explored the use of chain end segregation as a means of controlling the properties of a polymer surface. Thin film blends of homopolystyrene (PS) and PS synthesized with low-energy oligotetrafluoroethylene chain ends (PS-TFE) were studied using neutron reflectivity. The fraction of PS-TFE that localizes near the surface was found to increase as a function of its concentration in the blend. Contact angle measurements indicate corresponding reductions in the surface tension due to the surface localization of the TFE chain ends. For a 10% blend of 6000 mol wt PS-TFE in 3 × 105 mol wt PS, the surface coverage of fluorocarbon ends was found to be >20%. A free energy model of the blends gives good qualitative agreement with the experimental results.

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Soft lithography for micro- and nanoscale patterning

Abstract: This protocol provides an introduction to soft lithography--a collection of techniques based on printing, molding and embossing with an elastomeric stamp. Soft lithography provides access to three-dimensional and curved structures, tolerates a wide variety of materials, generates well-defined and controllable surface chemistries, and is generally compatible with biological applications. It is also low in cost, experimentally convenient and has emerged as a technology useful for a number of applications that include cell biology, microfluidics, lab-on-a-chip, microelectromechanical systems and flexible electronics/photonics. As examples, here we focus on three of the commonly used soft lithographic techniques: (i) microcontact printing of alkanethiols and proteins on gold-coated and glass substrates; (ii) replica molding for fabrication of microfluidic devices in poly(dimethyl siloxane), and of nanostructures in polyurethane or epoxy; and (iii) solvent-assisted micromolding of nanostructures in poly(methyl methacrylate).

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

New developments in the ATSAS program package for small-angle scattering data analysis

Abstract: New developments in the program package ATSAS (version 2.4) for the processing and analysis of isotropic small-angle X-ray and neutron scattering data are described. They include (i) multiplatform data manipulation and display tools, (ii) programs for automated data processing and calculation of overall parameters, (iii) improved usage of high- and low-resolution models from other structural methods, (iv) new algorithms to build three-dimensional models from weakly interacting oligomeric systems and complexes, and (v) enhanced tools to analyse data from mixtures and flexible systems. The new ATSAS release includes installers for current major platforms (Windows, Linux and Mac OSX) and provides improved indexed user documentation. The web-related developments, including a user discussion forum and a widened online access to run ATSAS programs, are also presented.