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,

Solution processable diketopyrrolopyrrole (DPP) cored small molecules with BODIPY end groups as novel donors for organic solar cells

Two novel triads based on a diketopyrrolopyrrole (DPP) central core and two 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) units attached by thiophene rings have been synthesised having high molar extinction coefficients. These triads were characterised and used as donor materials in small molecule, solution processable organic solar cells. Both triads were blended with PC71BM as an acceptor in different ratios by wt% and their photovoltaic properties were studied. For both the triads a modest photovoltaic performance was observed, having an efficiency of 0.65%. Moreover, in order to understand the ground and excited state properties and vertical absorption profile of DPP and BODIPY units within the triads, theoretical DFT and TDDFT calculations were performed.

An island called India: phylogenetic patterns across multiple taxonomic groups reveal endemic radiations

Island systems from around the world have provided fascinating opportunities for studies pertaining to various evolutionary processes. One recurring feature of isolated islands is the presence of endemic radiations. In this regard, the Indian subcontinent is an interesting entity given it has been an island during much of its history following separation from Madagascar and currently is isolated from much of Eurasia by the Himalayas in the north and the Indian Ocean in the south. Not surprisingly, recent molecular studies on a number of endemic taxa from India have reported endemic radiations. These studies suggest that the uniqueness of Indian biota is not just due to its diverse origin, but also due to evolution in isolation. The isolation of India has generated some peculiarities typically seen on oceanic islands. However, these patterns might be confined to, groups with low dispersal ability.

Non-Abelian gauge redundancy and entropic ambiguities

The von Neumann entropy of a generic quantum state is not unique unless the state can be uniquely decomposed as a sum of extremal or pure states. Therefore one reaches the remarkable possibility that there may be many entropies for a given state. We show that this happens if the GNS representation (of the algebra of observables in some quantum state) is reducible, and some representations in the decomposition occur with non-trivial degeneracy. This ambiguity in entropy, which can occur at zero temperature, can often be traced to a gauge symmetry emergent from the non-trivial topological character of the configuration space of the underlying system. We also establish the analogue of an H-theorem for this entropy by showing that its evolution is Markovian, determined by a stochastic matrix. After demonstrating this entropy ambiguity for the simple example of the algebra of 2 x 2 matrices, we argue that the degeneracies in the GNS representation can be interpreted as an emergent broken gauge symmetry, and play an important role in the analysis of emergent entropy due to non-Abelian anomalies. We work out the simplest situation with such non-Abelian symmetry, that of an ethylene molecule.

Groups constrain the use of risky habitat by individuals: a new cost to sociality?

Predation risk can strongly constrain how individuals use time and space. Grouping is known to reduce an individual's time investment in costly antipredator behaviours. Whether grouping might similarly provide a spatial release from antipredator behaviour and allow individuals to use risky habitat more and, thus, improve their access to resources is poorly known. We used mosquito larvae, Aedes aegypti, to test the hypothesis that grouping facilitates the use of high-risk habitat. We provided two habitats, one darker, low-risk and one lighter, high-risk, and measured the relative time spent in the latter by solitary larvae versus larvae in small groups. We tested larvae reared under different resource levels, and thus presumed to vary in body condition, because condition is known to influence risk taking. We also varied the degree of contrast in habitat structure. We predicted that individuals in groups should use high-risk habitat more than solitary individuals allowing for influences of body condition and contrast in habitat structure. Grouping strongly influenced the time spent in the high-risk habitat, but, contrary to our expectation, individuals in groups spent less time in the high-risk habitat than solitary individuals. Furthermore, solitary individuals considerably increased the proportion of time spent in the high-risk habitat over time, whereas individuals in groups did not. Both solitary individuals and those in groups showed a small increase over time in their use of riskier locations within each habitat. The differences between solitary individuals and those in groups held across all resource and contrast conditions. Grouping may, thus, carry a poorly understood cost of constraining habitat use. This cost may arise because movement traits important for maintaining group cohesion (a result of strong selection on grouping) can act to exaggerate an individual preference for low-risk habitat. Further research is needed to examine the interplay between grouping, individual movement and habitat use traits in environments heterogeneous in risk and resources. (C) 2015 The Association for the Study of Animal Behaviour. Published by Elsevier Ltd. All rights reserved.

Social optimum in social groups with give-and-take criterion

We consider a Social Group' of networked nodes, seeking a universe' of segments. Each node has a subset of the universe and access to an expensive resource for downloading data. Nodes can also acquire the universe by exchanging copies of segments among themselves, at low cost, using inter-node links. While exchanges over inter-node links ensure minimum cost, some nodes in the group try to exploit the system. We term such nodes as non-reciprocating nodes' and prohibit such behavior by proposing the give-and-take' criterion, where exchange is allowed if each node has segments unavailable with the other. Under this criterion, we consider the problem of maximizing the number of nodes with the universe at the end of local exchanges. First, we present a randomized algorithm that is shown to be optimal in the asymptotic regime. Then, we present greedy links algorithm, which performs well for most of the scenarios and yields an optimal result when the number of nodes is four. The polygon algorithm is proposed, which yields an optimal result when each of the nodes has a unique segment. After presenting some intuitive algorithms (e.g., greedy incremental algorithm and rarest first algorithm), we compare the performances of all proposed algorithms with the optimal. Copyright (c) 2015 John Wiley & Sons, Ltd.

The effects of introducing ester linking groups on the flexoelectro-optic properties of symmetric bimesogens

In the chiral nematic phase, flexoelectricity can give rise to an interesting electrooptic switching effect, known as flexoelectro-optic switching. Flexoelectro-optic switching gives a fast v-shaped switching regime. Previous studies show that symmetric bimesogens are particularly suited for flexoelectro-optic switching. By introducing two ester linking groups into the molecular structure of a symmetric bimesogen, it was hypothesised that the flexoelectric properties will be enhanced significantly because of the resulting increase in the dipole moment of the molecules. This was found to be the correct; however, the inclusion of ester linking groups reduced the liquid crystallinity of the material.

Models and algorithms for detection and tracking of coordinated groups

In this paper, we describe models and algorithms for detection and tracking of group and individual targets. We develop two novel group dynamical models, within a continuous time setting, that aim to mimic behavioural properties of groups. We also describe two possible ways of modeling interactions between closely using Markov Random Field (MRF) and repulsive forces. These can be combined together with a group structure transition model to create realistic evolving group models. We use a Markov Chain Monte Carlo (MCMC)-Particles Algorithm to perform sequential inference. Computer simulations demonstrate the ability of the algorithm to detect and track targets within groups, as well as infer the correct group structure over time. ©2008 IEEE.