Role of Solvation on Diffusion of Ions in Diblock Copolymers: Understanding the Molecular Weight Effect through Modeling.

Salt-doped diblock copolymers with microphase-separated domains of both an ion conductive and a mechanically strong polymer have been extensively studied due to their potential in transport applications. Several unusual or counterintuitive trends regarding their transport properties have been observed experimentally, such as increasing ion conduction as a function of molecular weight. A crucial feature of these systems is the strong solvation of ions in the conducting microphase due to its higher dielectric constant.

Modeling of Biofilm Formation by Nontypeable Haemophilus influenzae .

Biofilms formed by nontypeable (NTHI) bacteria play an important role in multiple respiratory tract diseases. Visual inspection of the morphology of biofilms formed during chronic infections shows distinct differences from biofilms formed To better understand these differences, we analyzed images of NTHI biofilms formed in the middle ears of and developed an agent-based model of the formation of NTHI biofilms We found that, as , NTHI bacteria are organized in self-similar patterns; however, the sizes of NTHI clusters are more than 10-fold smaller than their counterparts. The agent-based model reproduced these patterns and suggested that smaller clusters occur due to elimination of planktonic NTHI cells by the host responses.

Diffusion in Lamellae, Cylinders, and Double Gyroid Block Copolymer Nanostructures.

We study transport of penetrants through nanoscale morphologies motivated by common block copolymer morphologies, using confined random walks and coarse-grained simulations. Diffusion through randomly oriented grains is 1/3 for cylinder and 2/3 for lamellar morphologies versus an unconstrained (homopolymer) system, as previously understood. Diffusion in the double gyroid structure depends on the volume fraction and is 0.

Ion Correlation Effects in Salt-Doped Block Copolymers.

We apply classical density functional theory to study how salt changes the microphase morphology of diblock copolymers. Polymers are freely jointed and one monomer type favorably interacts with ions, to account for the selective solvation that arises from different dielectric constants of the microphases. By including correlations from liquid state theory of an unbound reference fluid, the theory can treat chain behavior, microphase separation, ion correlations, and preferential solvation, at the same coarse-grained level.

Advanced Airway Type and Its Association with Chest Compression Interruptions During Out-of-Hospital Cardiac Arrest Resuscitation Attempts.

Objective: To assess interruptions in chest compressions associated with advanced airway placement during cardiopulmonary resuscitation (CPR) of out-of-hospital cardiac arrest (OHCA) victims.

Methods: The method used was observational analysis of prospectively collected clinical and defibrillator data from 339 adult OHCA victims, excluding victims with <5 minutes of CPR. Interruptions in CPR, summarized by chest compression fraction (CCF), longest pause, and the number of pauses greater than 10 seconds, were compared between patients receiving bag valve mask (BVM), supraglottic airway (SGA), endotracheal intubation (ETI) via direct laryngoscopy (DL), and ETI via video laryngoscopy (VL).

Diffusion of Selective Penetrants in Interfacially Modified Block Copolymers from Molecular Dynamics Simulations.

To show the influence of the interface on structure and dynamics of microphase separated polymer systems, we study interfacially modified AB block copolymers with small molecule penetrants. The polymers have a random midblock or tapered midblock whose composition varies from pure A to pure B (or from pure B to pure A for an inverse taper) between two pure blocks of A and B. We perform simple coarse-grained molecular dynamics simulations of symmetric polymers that form lamellae.

Effect of sequence dispersity on morphology of tapered diblock copolymers from molecular dynamics simulations.

Tapered diblock copolymers are similar to typical AB diblock copolymers but have an added transition region between the two blocks which changes gradually in composition from pure A to pure B. This tapered region can be varied from 0% (true diblock) to 100% (gradient copolymer) of the polymer length, and this allows some control over the microphase separated domain spacing and other material properties. We perform molecular dynamics simulations of linearly tapered block copolymers with tapers of various lengths, initialized from fluids density functional theory predictions.

Encapsulation of Nanoparticles During Polymer Micelle Formation: A Dissipative Particle Dynamics Study.

The formation of block copolymer micelles with and without hydrophobic nanoparticles is simulated using dissipative particle dynamics. We use the model developed by Spaeth et al. [ Spaeth , J.

Fluids density functional theory and initializing molecular dynamics simulations of block copolymers.

Classical, fluids density functional theory (fDFT), which can predict the equilibrium density profiles of polymeric systems, and coarse-grained molecular dynamics (MD) simulations, which are often used to show both structure and dynamics of soft materials, can be implemented using very similar bead-based polymer models. We aim to use fDFT and MD in tandem to examine the same system from these two points of view and take advantage of the different features of each methodology. Additionally, the density profiles resulting from fDFT calculations can be used to initialize the MD simulations in a close to equilibrated structure, speeding up the simulations.

Adenosine 5'-monophosphate-activated protein kinase regulates IL-10-mediated anti-inflammatory signaling pathways in macrophages.

AMP-activated protein kinase (AMPK) is a conserved serine/threonine kinase with a critical function in the regulation of metabolic pathways in eukaryotic cells. Recently, AMPK has been shown to play an additional role as a regulator of inflammatory activity in leukocytes. Treatment of macrophages with chemical AMPK activators, or forced expression of a constitutively active form of AMPK, results in polarization to an anti-inflammatory phenotype.

Simulation of a small molecule analogue of a lithium ionomer in an external electric field.

We have investigated the ion dynamics in lithium-neutralized 2-pentylheptanoic acid, a small molecule analogue of a precise poly(ethylene-co-acrylic acid) lithium ionomer. Atomistic molecular dynamics simulations were performed in an external electric field. The electric field causes alignment of the ionic aggregates along the field direction.

Phase Behavior of Tapered Diblock Copolymers from Self-Consistent Field Theory.

Tapered diblock copolymers are similar to AB diblock copolymers, but the sharp junction between the A and B blocks is replaced with a gradient region in which composition varies from mostly A to mostly B along its length. The A side of the taper can be attached to the A block (normal) or the B block (inverse). We demonstrate how taper length and direction affect the phase diagrams and density profiles using self-consistent field theory.

Nonlinear dynamic heat capacity of a bead-spring polymeric glass former.

Nonlinear dynamics of a simple bead-spring glass-forming polymer were studied with molecular dynamics simulations. The energy response to sinusoidal variations in the temperature was tracked in order to evaluate the dynamic heat capacity. The amplitude dependence of the response is the focus of the current paper where pronounced nonlinear behavior is observed for large amplitudes in the temperature "driving force.

The potential energy landscape contribution to the dynamic heat capacity.

The dynamic heat capacity of a simple polymeric, model glassformer was computed using molecular dynamics simulations by sinusoidally driving the temperature and recording the resultant energy. The underlying potential energy landscape of the system was probed by taking a time series of particle positions and quenching them. The resulting dynamic heat capacity demonstrates that the long time relaxation is the direct result of dynamics resulting from the potential energy landscape.

Theory and simulation of the dynamic heat capacity of the east Ising model.

A recently developed methodology for the calculation of the dynamic heat capacity from simulation is applied to the east Ising model. Results show stretched exponential relaxation with the stretching exponent, beta, decreasing with decreasing temperature. For low temperatures, the logarithm of the relaxation time is approximately proportional to the inverse of the temperature squared, which is the theoretical limiting behavior predicted by theories of facilitated dynamics.