Effect of functional groups on separating carbon dioxide from CO2/N-2 gas mixtures using edge functionalized graphene nanoribbons

Development of microporous adsorbents for separation and sequestration of carbon dioxide from flue gas streams is an area of active research. In this study, we assess the influence of specific functional groups on the adsorption selectivity of CO2/N-2 mixtures through Grand Canonical Monte Carlo (GCMC) simulations. Our model system consists of a bilayer graphene nanoribbon that has been edge functionalized with OH, NH2, NO2, CH3 and COOH. Ab initio Moller-Plesset (MP2) calculations with functionalized benzenes are used to obtain binding energies and optimized geometries for CO2 and N-2. This information is used to validate the choice classical forcefields in GCMC simulations. In addition to simulations of adsorption from binary mixtures of CO2 and N-2, the ideal adsorbed solution theory (IAST) is used to predict mixture isotherms. Our study reveals that functionalization always leads to an increase in the adsorption of both CO2 and N-2 with the highest for COOH. However, significant enhancement in the selectivity for CO2 is only seen with COOH functionalized nanoribbons. The COOH functionalization gives a 28% increase in selectivity compared to H terminated nanoribbons, whereas the improvement in the selectivity for other functional groups are much Enure modest. Our study suggests that specific functionalization with COOH groups can provide a material's design strategy to improve CO2 selectivity in microporous adsorbents. Synthesis of graphene nanoplatelets with edge functionalized COOH, which has the potential for large scale production, has recently been reported (Jeon el, al., 2012). (C) 2014 Elsevier Ltd. All rights reserved,

Monopoles, Dirac operator, and index theory for fuzzy SU(3) / (U(1) x U(1))

The intersection of the ten-dimensional fuzzy conifold Y-F(10) with S-F(5) x S-F(5) is the compact eight-dimensional fuzzy space X-F(8). We show that X-F(8) is (the analogue of) a principal U(1) x U(1) bundle over fuzzy SU(3) / U(1) x U(1)) ( M-F(6)). We construct M-F(6) using the Gell-Mann matrices by adapting Schwinger's construction. The space M-F(6) is of relevance in higher dimensional quantum Hall effect and matrix models of D-branes. Further we show that the sections of the monopole bundle can be expressed in the basis of SU(3) eigenvectors. We construct the Dirac operator on M-F(6) from the Ginsparg-Wilson algebra on this space. Finally, we show that the index of the Dirac operator correctly reproduces the known results in the continuum.

Dielectric elastomers: Asymptotically-correct three-dimensional displacement field

Asymptotically-accurate dimensional reduction from three to two dimensions and recovery of 3-D displacement field of non-prestretched dielectric hyperelastic membranes are carried out using the Variational Asymptotic Method (VAM) with moderate strains and very small ratio of the membrane thickness to its shortest wavelength of the deformation along the plate reference surface chosen as the small parameters for asymptotic expansion. Present work incorporates large deformations (displacements and rotations), material nonlinearity (hyperelasticity), and electrical effects. It begins with 3-D nonlinear electroelastic energy and mathematically splits the analysis into a one-dimensional (1-D) through-the-thickness analysis and a 2-D nonlinear plate analysis. Major contribution of this paper is a comprehensive nonlinear through-the-thickness analysis which provides a 2-D energy asymptotically equivalent of the 3-D energy, a 2-D constitutive relation between the 2-D generalized strain and stress tensors for the plate analysis and a set of recovery relations to express the 3-D displacement field. Analytical expressions are derived for warping functions and stiffness coefficients. This is the first attempt to integrate an analytical work on asymptotically-accurate nonlinear electro-elastic constitutive relation for compressible dielectric hyperelastic model with a generalized finite element analysis of plates to provide 3-D displacement fields using VAM. A unified software package `VAMNLM' (Variational Asymptotic Method applied to Non-Linear Material models) was developed to carry out 1-D non-linear analysis (analytical), 2-D non-linear finite element analysis and 3-D recovery analysis. The applicability of the current theory is demonstrated through an actuation test case, for which distribution of 3-D displacements are provided. (C) 2014 Elsevier Ltd. All rights reserved.

Anisotropic isometric fluctuation relations in experiment and theory on a self-propelled rod

The isometric fluctuation relation (IFR) P. I. Hurtado et al., Proc. Natl. Acad. Sci. USA 108, 7704 (2011)] relates the relative probability of current fluctuations of fixed magnitude in different spatial directions. We test its validity in an experiment on a tapered rod, rendered motile by vertical vibration and immersed in a sea of spherical beads. We analyze the statistics of the velocity vector of the rod and show that they depart significantly from the IFR of Hurtado et al. Aided by a Langevin-equation model we show that our measurements are largely described by an anisotropic generalization of the IFR R. Villavicencio et al., Europhys. Lett. 105, 30009 (2014)], with no fitting parameters, but with a discrepancy in the prefactor whose origin may lie in the detailed statistics of the microscopic noise. The experimentally determined large-deviation function of the velocity vector has a kink on a curve in the plane.

Kinetic theory for sheared granular flows

Rapid granular flows are far-from-equilibrium-driven dissipative systems where the interaction between the particles dissipates energy, and so a continuous supply of energy is required to agitate the particles and facilitate the rearrangement required for the flow. This is in contrast to flows of molecular fluids, which are usually close to equilibrium, where the molecules are agitated by thermal fluctuations. Sheared granular flows form a class of flows where the energy required for agitating the particles in the flowing state is provided by the mean shear. These flows have been studied using the methods of kinetic theory of gases, where the particles are treated in a manner similar to molecules in a molecular gas, and the interactions between particles are treated as instantaneous energy-dissipating binary collisions. The validity of the assumptions underlying kinetic theory, and their applicability to the idealistic case of dilute sheared granular flows are first discussed. The successes and challenges for applying kinetic theory for realistic dense sheared granular flows are then summarised. (C) 2014 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.

A micropolar peridynamic theory in linear elasticity

A state-based micropolar peridynamic theory for linear elastic solids is proposed. The main motivation is to introduce additional micro-rotational degrees of freedom to each material point and thus naturally bring in the physically relevant material length scale parameters into peridynamics. Non-ordinary type modeling via constitutive correspondence is adopted here to define the micropolar peridynamic material. Along with a general three dimensional model, homogenized one dimensional Timoshenko type beam models for both the proposed micropolar and the standard non-polar peridynamic variants are derived. The efficacy of the proposed models in analyzing continua with length scale effects is established via numerical simulations of a few beam and plane-stress problems. (C) 2015 Elsevier Ltd. All rights reserved.

Markov chains, R-trivial monoids and representation theory

We develop a general theory of Markov chains realizable as random walks on R-trivial monoids. It provides explicit and simple formulas for the eigenvalues of the transition matrix, for multiplicities of the eigenvalues via Mobius inversion along a lattice, a condition for diagonalizability of the transition matrix and some techniques for bounding the mixing time. In addition, we discuss several examples, such as Toom-Tsetlin models, an exchange walk for finite Coxeter groups, as well as examples previously studied by the authors, such as nonabelian sandpile models and the promotion Markov chain on posets. Many of these examples can be viewed as random walks on quotients of free tree monoids, a new class of monoids whose combinatorics we develop.

Mode coupling theory analysis of electrolyte solutions: Time dependent diffusion, intermediate scattering function, and ion solvation dynamics

A self-consistent mode coupling theory (MCT) with microscopic inputs of equilibrium pair correlation functions is developed to analyze electrolyte dynamics. We apply the theory to calculate concentration dependence of (i) time dependent ion diffusion, (ii) intermediate scattering function of the constituent ions, and (iii) ion solvation dynamics in electrolyte solution. Brownian dynamics with implicit water molecules and molecular dynamics method with explicit water are used to check the theoretical predictions. The time dependence of ionic self-diffusion coefficient and the corresponding intermediate scattering function evaluated from our MCT approach show quantitative agreement with early experimental and present Brownian dynamic simulation results. With increasing concentration, the dispersion of electrolyte friction is found to occur at increasingly higher frequency, due to the faster relaxation of the ion atmosphere. The wave number dependence of intermediate scattering function, F(k, t), exhibits markedly different relaxation dynamics at different length scales. At small wave numbers, we find the emergence of a step-like relaxation, indicating the presence of both fast and slow time scales in the system. Such behavior allows an intriguing analogy with temperature dependent relaxation dynamics of supercooled liquids. We find that solvation dynamics of a tagged ion exhibits a power law decay at long times-the decay can also be fitted to a stretched exponential form. The emergence of the power law in solvation dynamics has been tested by carrying out long Brownian dynamics simulations with varying ionic concentrations. The solvation time correlation and ion-ion intermediate scattering function indeed exhibit highly interesting, non-trivial dynamical behavior at intermediate to longer times that require further experimental and theoretical studies. (c) 2015 AIP Publishing LLC.

THEORY OF NEWFORMS OF HALF-INTEGRAL WEIGHT

We set up the theory of newforms of half-integral weight on Gamma(0)(8N) and Gamma(0)(16N), where N is odd and squarefree. Further, we extend the definition of the Kohnen plus space in general for trivial character and also study the theory of newforms in the plus spaces on Gamma(0)(8N), Gamma(0)(16N), where N is odd and squarefree. Finally, we show that the Atkin-Lehner W-operator W-4 acts as the identity operator on S-2k(new)(4N), where N is odd and squarefree. This proves that S-2k(-)(4) = S-2k(4).

MRT Letter: A Unified Accelerated Maximum Likelihood Technique for Widefield, Confocal, and Super-Resolution 4Pi Microscopy

We propose an algorithmic technique for accelerating maximum likelihood (ML) algorithm for image reconstruction in fluorescence microscopy. This is made possible by integrating Biggs-Andrews (BA) method with ML approach. The results on widefield, confocal, and super-resolution 4Pi microscopy reveal substantial improvement in the speed of 3D image reconstruction (the number of iterations has reduced by approximately one-half). Moreover, the quality of reconstruction obtained using accelerated ML closely resembles with nonaccelerated ML method. The proposed technique is a step closer to realize real-time reconstruction in 3D fluorescence microscopy. Microsc. Res. Tech. 78:331-335, 2015. (c) 2015 Wiley Periodicals, Inc.

Improving the Rigor and Consistency of the Thermodynamic Theory for Clathrate Hydrates through Incorporation of Movement of Water Molecules of Hydrate Lattice

Current applications of statistical thermodynamic theories for clathrate hydrates do not incorporate the translational and rotational movement of water molecules of the hydrate lattice,in a rigorous manner. Previous studies have shown that the movement of water molecules has a significant effect on the properties of clathrate hydrates. In this Article, a method is presented to incorporate the effect of water movement with as much rigor as possible. This method is then used to calculate the Langmuir constant of the guest species in a clathrate hydrate. Unlike previous studies on modeling of clathrate hydrate thermodynamics, the method presented in this paper does not regress either the intermolecular potentials or the properties of the empty hydrate from clathrate phase equilibria data. Also the properties of empty hydrate used in the theory do not depend on the nature and composition of the guest molecules. The predicted phase equilibria from the resulting theory are shown to be highly accurate and thermodynamically consistent by comparing them with the phase equilibria computed directly from molecular simulations.

How should biologists engage with controversial mathematical theory?

Mathematics is beautiful and precise and often necessary to understand complex biological phenomena. And yet biologists cannot always hope to fully understand the mathematical foundations of the theory they are using or testing. How then should biologists behave when mathematicians themselves are in dispute? Using the on-going controversy over Hamilton's rule as an example, I argue that biologists should be free to treat mathematical theory with a healthy dose of agnosticism. In doing so biologists should equip themselves with a disclaimer that publicly admits that they cannot entirely attest to the veracity of the mathematics underlying the theory they are using or testing. The disclaimer will only help if it is accompanied by three responsibilities - stay bipartisan in a dispute among mathematicians, stay vigilant and help expose dissent among mathematicians, and make the biology larger than the mathematics. I must emphasize that my goal here is not to take sides in the on-going dispute over the mathematical validity of Hamilton's rule, indeed my goal is to argue that we should refrain from taking sides.

Conformal perturbation theory and higher spin entanglement entropy on the torus

We study the free fermion theory in 1+1 dimensions deformed by chemical potentials for holomorphic, conserved currents at finite temperature and on a spatial circle. For a spin-three chemical potential mu, the deformation is related at high temperatures to a higher spin black hole in hs0] theory on AdS(3) spacetime. We calculate the order mu(2) corrections to the single interval Renyi and entanglement entropies on the torus using the bosonized formulation. A consistent result, satisfying all checks, emerges upon carefully accounting for both perturbative and winding mode contributions in the bosonized language. The order mu(2) corrections involve integrals that are finite but potentially sensitive to contact term singularities. We propose and apply a prescription for defining such integrals which matches the Hamiltonian picture and passes several non-trivial checks for both thermal corrections and the Renyi entropies at this order. The thermal corrections are given by a weight six quasi-modular form, whilst the Renyi entropies are controlled by quasi-elliptic functions of the interval length with modular weight six. We also point out the well known connection between the perturbative expansion of the partition function in powers of the spin-three chemical potential and the Gross-Taylor genus expansion of large-N Yang-Mills theory on the torus. We note the absence of winding mode contributions in this connection, which suggests qualitatively different entanglement entropies for the two systems.

Correlation Between Decay Rate and Amplitude of Solar Cycles as Revealed from Observations and Dynamo Theory

Using different proxies of solar activity, we have studied the following features of the solar cycle: i) The linear correlation between the amplitude of cycle and its decay rate, ii) the linear correlation between the amplitude of cycle and the decay rate of cycle , and iii) the anti-correlation between the amplitude of cycle and the period of cycle . Features ii) and iii) are very useful because they provide precursors for future cycles. We have reproduced these features using a flux-transport dynamo model with stochastic fluctuations in the Babcock-Leighton effect and in the meridional circulation. Only when we introduce fluctuations in meridional circulation, are we able to reproduce different observed features of the solar cycle. We discuss the possible reasons for these correlations.

Novel Biobjective Clustering (BiGC) Based on Cooperative Game Theory

We propose a new approach to clustering. Our idea is to map cluster formation to coalition formation in cooperative games, and to use the Shapley value of the patterns to identify clusters and cluster representatives. We show that the underlying game is convex and this leads to an efficient biobjective clustering algorithm that we call BiGC. The algorithm yields high-quality clustering with respect to average point-to-center distance (potential) as well as average intracluster point-to-point distance (scatter). We demonstrate the superiority of BiGC over state-of-the-art clustering algorithms (including the center based and the multiobjective techniques) through a detailed experimentation using standard cluster validity criteria on several benchmark data sets. We also show that BiGC satisfies key clustering properties such as order independence, scale invariance, and richness.