Star Polymers Confined in a Nanoslit: A Simulation Test of Scaling and Self-Consistent Field Theories

The free energy cost of confining a star polymer where $f$ flexible polymer chains containing $N$ monomeric units are tethered to a central unit in a slit with two parallel repulsive walls a distance $D$ apart is considered, for good solvent conditions. Also the parallel and perpendicular components of the gyration radius of the star polymer, and the monomer density profile across the slit are obtained. Theoretical descriptions via Flory theory and scaling treatments are outlined, and compared to numerical self-consistent field calculations (applying the Scheutjens-Fleer lattice theory) and to Molecular Dynamics results for a bead-spring model. It is shown that Flory theory and self-consistent field (SCF) theory yield the correct scaling of the parallel linear dimension of the star with $N$, $f$ and $D$, but cannot be used for estimating the free energy cost reliably. We demonstrate that the same problem occurs already for the confinement of chains in cylindrical tubes. We also briefly discuss the problem of a free or grafted star polymer interacting with a single wall, and show that the dependence of confining force on the functionality of the star is different for a star confined in a nanoslit and a star interacting with a single wall, which is due to the absence of a symmetry plane in the latter case.Comment: 15 pages, 9 figures, LaTeX, to appear in Soft Matte

Kinetics of Phase Separation in Thin Films: Simulations for the Diffusive Case

We study the diffusion-driven kinetics of phase separation of a symmetric binary mixture (AB), confined in a thin-film geometry between two parallel walls. We consider cases where (a) both walls preferentially attract the same component (A), and (b) one wall attracts A and the other wall attracts B (with the same strength). We focus on the interplay of phase separation and wetting at the walls, which is referred to as {\it surface-directed spinodal decomposition} (SDSD). The formation of SDSD waves at the two surfaces, with wave-vectors oriented perpendicular to them, often results in a metastable layered state (also referred to as ``stratified morphology''). This state is reminiscent of the situation where the thin film is still in the one-phase region but the surfaces are completely wet, and hence coated with thick wetting layers. This metastable state decays by spinodal fluctuations and crosses over to an asymptotic growth regime characterized by the lateral coarsening of pancake-like domains. These pancakes may or may not be coated by precursors of wetting layers. We use Langevin simulations to study this crossover and the growth kinetics in the asymptotic coarsening regime.Comment: 39 pages, 19 figures, submitted to Phys.Rev.

Ab Initio Calculations of Even Oxygen Isotopes with Chiral Two- Plus Three-Nucleon Interactions

We formulate the In-Medium Similarity Renormalization Group (IM-SRG) for open-shell nuclei using a multi-reference formalism based on a generalized Wick theorem introduced in quantum chemistry. The resulting multi-reference IM-SRG (MR-IM-SRG) is used to perform the first ab initio study of even oxygen isotopes with chiral NN and 3N Hamiltonians, from the proton to the neutron drip lines. We obtain an excellent reproduction of experimental ground-state energies with quantified uncertainties, which is validated by results from the Importance-Truncated No-Core Shell Model and the Coupled Cluster method. The agreement between conceptually different many-body approaches and experiment highlights the predictive power of current chiral two- and three-nucleon interactions, and establishes the MR-IM-SRG as a promising new tool for ab initio calculations of medium-mass nuclei far from shell closures.Comment: 5 pages, 4 figures, v2 corresponding to published versio

Identifying candidates for targeted gait rehabilitation: better prediction through biomechanics-informed characterization

BACKGROUND: Walking speed has been used to predict the efficacy of gait training; however, poststroke motor impairments are heterogeneous and different biomechanical strategies may underlie the same walking speed. Identifying which individuals will respond best to a particular gait rehabilitation program using walking speed alone may thus be limited. The objective of this study was to determine if, beyond walking speed, participants' baseline ability to generate propulsive force from their paretic limbs (paretic propulsion) influences the improvements in walking speed resulting from a paretic propulsion-targeting gait intervention. METHODS: Twenty seven participants >6 months poststroke underwent a 12-week locomotor training program designed to target deficits in paretic propulsion through the combination of fast walking with functional electrical stimulation to the paretic ankle musculature (FastFES). The relationship between participants' baseline usual walking speed (UWSbaseline), maximum walking speed (MWSbaseline), and paretic propulsion (propbaseline) versus improvements in usual walking speed (∆UWS) and maximum walking speed (∆MWS) were evaluated in moderated regression models. RESULTS: UWSbaseline and MWSbaseline were, respectively, poor predictors of ΔUWS (R 2  = 0.24) and ΔMWS (R 2  = 0.01). Paretic propulsion × walking speed interactions (UWSbaseline × propbaseline and MWSbaseline × propbaseline) were observed in each regression model (R 2 s = 0.61 and 0.49 for ∆UWS and ∆MWS, respectively), revealing that slower individuals with higher utilization of the paretic limb for forward propulsion responded best to FastFES training and were the most likely to achieve clinically important differences. CONCLUSIONS: Characterizing participants based on both their walking speed and ability to generate paretic propulsion is a markedly better approach to predicting walking recovery following targeted gait rehabilitation than using walking speed alone

Domain Growth in Ising Systems with Quenched Disorder

We present results from extensive Monte Carlo (MC) simulations of domain growth in ferromagnets and binary mixtures with quenched disorder. These are modeled by the "random-bond Ising model" and the "dilute Ising model" with either nonconserved (Glauber) spin-flip kinetics or conserved (Kawasaki) spin-exchange kinetics. In all cases, our MC results are consistent with power-law growth with an exponent $\theta (T,\epsilon)$ which depends on the quench temperature $T$ and the disorder amplitude $\epsilon$. Such exponents arise naturally when the coarsening domains are trapped by energy barriers which grow logarithmically with the domain size. Our MC results show excellent agreement with the predicted dependence of $\theta (T,\epsilon)$.Comment: 11 pages, 15 figure

Pion-less effective field theory for atomic nuclei and lattice nuclei

We compute the medium-mass nuclei $^{16}$O and $^{40}$Ca using pionless effective field theory (EFT) at next-to-leading order (NLO). The low-energy coefficients of the EFT Hamiltonian are adjusted to experimantal data for nuclei with mass numbers $A=2$ and $3$, or alternatively to results from lattice quantum chromodynamics (QCD) at an unphysical pion mass of 806 MeV. The EFT is implemented through a discrete variable representation in the harmonic oscillator basis. This approach ensures rapid convergence with respect to the size of the model space and facilitates the computation of medium-mass nuclei. At NLO the nuclei $^{16}$O and $^{40}$Ca are bound with respect to decay into alpha particles. Binding energies per nucleon are 9-10 MeV and 30-40 MeV at pion masses of 140 MeV and 806 MeV, respectively.Comment: 26 page