Fast equilibration protocol for million atom systems of highly entangled linear polyethylene chains.

Equilibrated systems of entangled polymer melts cannot be produced using direct brute force equilibration due to the slow reptationdynamics exhibited by high molecular weight chains. Instead, these dense systems are produced using computational techniques such as Monte Carlo-Molecular Dynamics hybrid algorithms, though the use of soft potentials has also shown promise mainly for coarse-grained polymeric systems. Through the use of soft-potentials, the melt can be equilibrated via molecular dynamics at intermediate and long length scales prior to switching to a Lennard-Jones potential.

Highly Transparent and Toughened Poly(methyl methacrylate) Nanocomposite Films Containing Networks of Cellulose Nanofibrils.

Cellulose nanofibrils (CNFs) are a class of cellulosic nanomaterials with high aspect ratios that can be extracted from various natural sources. Their highly crystalline structures provide the nanofibrils with excellent mechanical and thermal properties. The main challenges of CNFs in nanocomposite applications are associated with their high hydrophilicity, which makes CNFs incompatible with hydrophobic polymers.

Computational study of imperfect networks using a coarse-grained model.

The structural and mechanical properties of imperfect entangled polymer networks with various fractions of elastically active chains are studied using a generic coarse-grained model. Network topology is analyzed at various degrees of cross-linking and correlated with the mechanical response under uniaxial deformation at various strain rates. We found excellent agreement between results obtained from the structural analysis and from fitting to stress relaxation data.

Entangled triblock copolymer gel: morphological and mechanical properties.

The morphological and mechanical properties of entangled ABA triblock copolymer gels, where solvent were selective to the midblock, were studied as a function of polymer concentration using a novel dissipative particle dynamics model which includes a modified segmental repulsive potential that restricts chain crossing. Morphological properties, such as micelle size, distance between micelles, and the bridge fraction, were calculated as a function of concentration. Although the micelle size was shown to have a strong dependence on concentration, the bridge fraction and distance between micelles were shown to plateau at moderate concentrations.

Shock Hugoniot calculations of polymers using quantum mechanics and molecular dynamics.

Using quantum mechanics (QM) and classical force-field based molecular dynamics (FF), we have calculated the principle shock Hugoniot curves for numerous amorphous polymers including poly[methyl methacrylate] (PMMA), poly[styrene], polycarbonate, as well as both the amorphous and crystalline forms of poly[ethylene]. In the FF calculations, we considered a non-reactive force field (i.e.

Surface orientation of polystyrene based polymers: steric effects from pendant groups on the phenyl ring.

Near edge X-ray absorption fine structure (NEXAFS) coupled with molecular dynamics simulations were utilized to probe the orientation at the exposed surface of the polymer film for polystyrene type polymers with various pendant functional groups off the phenyl ring. For all the polymers, the surface was oriented so that the rings are nominally normal to the film surface and pointing outward from the surface. The magnitude of this orientation was small and dependent on the size of the pendant functional group.

Spectral collocation methods for polymer brushes.

We provide an in-depth study of pseudo-spectral numerical methods associated with modeling the self-assembly of molten mixed polymer brushes in the framework of self-consistent field theory (SCFT). SCFT of molten polymer brushes has proved numerically challenging in the past because of sharp features that arise in the self-consistent pressure field at the grafting surface due to the chain end tethering constraint. We show that this pressure anomaly can be reduced by smearing the grafting points over a narrow zone normal to the surface in an incompressible model, and/or by switching to a compressible model for the molten brush.

Determination of binding energy and solubility parameters for functionalized gold nanoparticles by molecular dynamics simulation.

The binding energy, density, and solubility of functionalized gold nanoparticles in a vacuum are computed using molecular dynamics simulations. Numerous parameters including surface coverage fraction, functional group (-CH(3), -OH, -NH(2)), and nanoparticle orientation are considered. The analysis includes computation of minimum interparticle binding distances and energies and an analysis of mechanisms that may contribute to changes in system potential energy.

Self-consistent field theory simulations of block copolymer assembly on a sphere.

Recently there has been a strong interest in the area of defect formation in ordered structures on curved surfaces. Here we explore the closely related topic of self-assembly in thin block copolymer melt films confined to the surface of a sphere. Our study is based on a self-consistent field theory (SCFT) model of block copolymers that is numerically simulated by spectral collocation with a spherical harmonic basis and an extension of the Rasmussen-Kalosakas operator splitting algorithm [J.

Simultaneous detection of double-stranded RNA-induced protein kinase and its specific mRNA by single cell analysis.

Fluorescent in situ hybridization was combined with flow cytometry to detect the expression of the double-stranded-RNA-induced protein kinase (PKR) in single cells. Labeled anti-sense oligonucleotide was used to target the specific mRNA while the protein was targeted with an antibody. It was demonstrated that the PKR-mRNA signal could be protected through a lengthy immunostaining procedure.