Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules

In a quest to find optimum materials for efficient storage of clean energy, we have performed first principles calculations to study the structural and energy storage properties of one-dimensional carbon nanotubes (CNTs) functionalized with polylithiated molecules (PLMs). Van der Waals corrected calculations disclosed that various PLMs like CLi, CLi, CLi, OLi, OLi, OLi, bind strongly to CNTs even at high doping concentrations ensuring a uniform distribution of dopants without forming clusters. Bader charge analysis reveals that each Li in all the PLMs attains a partial positive charge and transform into Li cations. This situation allows multiple H molecules adsorbed with each Li through the polarization of incident H molecules via electrostatic and van der Waals type of interaction. With a maximum doping concentration, that is 3CLi/3CLi and 3OLi/3OLi a maximum of 36 H molecules could be adsorbed that corresponds to a reasonably high H storage capacity with the adsorption energies in the range of −0.33 to −0.15 eV/H. This suits the ambient condition applications

Error bounds for the large-argument asymptotic expansions of the Hankel and Bessel functions

In this paper, we reconsider the large-argument asymptotic expansions of the Hankel, Bessel and modified Bessel functions and their derivatives. New integral representations for the remainder terms of these asymptotic expansions are found and used to obtain sharp and realistic error bounds. We also give re-expansions for these remainder terms and provide their error estimates. A detailed discussion on the sharpness of our error bounds and their relation to other results in the literature is given. The techniques used in this paper should also generalize to asymptotic expansions which arise from an application of the method of steepest descents.Comment: 32 pages, 2 figures, accepted for publication in Acta Applicandae Mathematica

Carbon nitrides: synthesis and characterization of a new class of functional materials

Carbon nitride compounds with high N[thin space (1/6-em)]:[thin space (1/6-em)]C ratios and graphitic to polymeric structures are being investigated as potential next-generation materials for incorporation in devices for energy conversion and storage as well as for optoelectronic and catalysis applications. The materials are built from C- and N-containing heterocycles with heptazine or triazine rings linked via sp2-bonded N atoms (N(C)3 units) or –NH– groups. The electronic, chemical and optical functionalities are determined by the nature of the local to extended structures as well as the chemical composition of the materials. Because of their typically amorphous to nanocrystalline nature and variable composition, significant challenges remain to fully assess and calibrate the structure–functionality relationships among carbon nitride materials. It is also important to devise a useful and consistent approach to naming the different classes of carbon nitride compounds that accurately describes their chemical and structural characteristics related to their functional performance. Here we evaluate the current state of understanding to highlight key issues in these areas and point out new directions in their development as advanced technological materials.Our work on carbon nitride materials has been supported by the EPSRC (EP/L017091/1) and the EU Graphene Flagship grant agreement No. 696656 - GrapheneCore1. Additional support to advance the science and technology of these materials was also received from the UCL Enterprise Fund and the Materials Innovation Impact Acceleration funding enabled by the UK EPSRC

EXPLORATORY USER STUDY TO EVALUATE THE EFFECT OF STREET NAME CHANGES ON ROUTE PLANNING USING 2D MAPS

This paper presents the results of an exploratory user study using 2D maps to observe and analyse the effect of street name changes on prospective route planning. The study is part of a larger research initiative to understand the effect of street name changes on wayfinding. The common perception is that street name changes affect our ability to navigate an environment, but this has not yet been tested with an empirical user study. A combination of a survey, the thinking aloud method and eye tracking was used with a group of 20 participants, mainly geoinformatics students. A within-subject participant assignment was used. Independent variables were the street network (regular and irregular) and orientation cues (street names and landmarks) portrayed on a 2D map. Dependent variables recorded were the performance (were the participant able to plan a route between the origin and destination?); the accuracy (was the shortest path identified?); the time taken to complete a task; and fixation points with eye tracking. Overall, the results of this exploratory study suggest that street name changes impact the prospective route planning performance and process that individuals use with 2D maps. The results contribute to understanding how route planning changes when street names are changed on 2D maps. It also contributes to the design of future user studies. To generalise the findings, the study needs to be repeated with a larger group of participants

Quantum calculations for the S(1D) + H2 reaction employing the ground adiabatic electronic state

We present exact quantum differential and total cross sections for the title reaction. We employ a time-dependent wavepacket method as implemented in the DIFFREALWAVE code including all Coriolis coupling and a new potential energy surface, the double many-body expansion/complete basis set (DMBE/CBS) surface. Our results show that the DMBE/CBS surface gives smaller cross section when compared to previous results employing the Ho surface

Anatomy of the S(1D) + H2 reaction: The dynamics on two new potential energy surfaces from quantum dynamics calculations

We present exact quantum integral and differential cross sections for the title reaction from a time-dependent wavepacket method which takes account of all Coriolis couplings. We employ two new potential energy surfaces fitted using the double many-body expansion (DMBE) method. The difference between the two surfaces is that for the first the data was extrapolated to the complete basis set limit (CBS) and for the second the data was corrected semi-empirically (SEC). While the DMBE/CBS surface is, on first impressions, regarded as the most accurate, our results show that this surface gives consistent smaller cross section when compared to previous results employing an earlier surface, named Ho after its first author. We also find that the DMBE/CBS surface features an unphysical barrier for contracted H2 distances which explains the smaller results. The DMBE/SEC surface, which is based on the same data, does not show the same barrier and the results compare much better to previous theoretical results as well as those from experiment. While we find that overall the differential cross sections from the DMBE/SEC surface are forward scattered, which is in line with experiment, the cross sections do not rise steeply enough with decreasing energy showing that this surface is not sufficiently attractive at low energies. We find this is due to a shallow van der Waals well present for the Ho surface but not on the DMBE surfaces

Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules

In a quest to find optimum materials for efficient storage of clean energy, we have performed first principles calculations to study the structural and energy storage properties of one-dimensional carbon nanotubes (CNTs) functionalized with polylithiated molecules (PLMs). Van der Waals corrected calculations
 disclosed that various PLMs like CLi, CLi2, CLi3, OLi, OLi2, OLi3, bind strongly to CNTs even at high doping concentrations ensuring a uniform distribution of dopants without forming clusters. Bader charge analysis reveals that each Li in all the PLMs attains a partial positive charge and transform into Li+ cations. This situation allows multiple H2 molecules adsorbed with each Li+ through the polarization of incident H2 molecules via electrostatic and van der Waals type of interaction. With a maximum doping concentration, that is 3CLi2/3CLi3 and 3OLi2/3OLi3 a maximum of 36 H2 molecules could be adsorbed that corresponds to a reasonably high H2 storage capacity with the adsorption energies in the range of -0.33 to -0.15 eV/H2. This suits the ambient condition applications

DIFFREALWAVE: A parallel real wavepacket code for the quantum mechanical calculation of reactive state-to-state differential cross sections in atom plus diatom collisions

A parallel computer code for the calculation of quantum state-to-state atom–diatom differential reactive cross sections is presented and discussed. The code is based on the real wavepacket approach. The theory underlying the code is discussed and the parallelisation methods used are described. All the input parameters needed by the program are described. Results of test calculations to investigate the scaling properties of the code with grid size and number of processors are presented