A Multiscale Approach for Modeling Crystalline Solids

In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the direct atomistic determination of fundamental material properties. These properties are computed using a many body Force Field derived from ab initio quantum-mechanical calculations. This approach is exercised to describe the mechanical response of high-purity Tantalum single crystals, including the effect of temperature and strain-rate on the hardening rate. The resulting atomistically informed model is found to capture salient features of the behavior of these crystals such as: the dependence of the initial yield point on temperature and strain rate; the presence of a marked stage I of easy glide, specially at low temperatures and high strain rates; the sharp onset of stage II hardening and its tendency to shift towards lower strains, and eventually disappear, as the temperature increases or the strain rate decreases; the parabolic stage II hardening at low strain rates or high temperatures; the stage II softening at high strain rates or low temperatures; the trend towards saturation at high strains; the temperature and strain-rate dependence of the saturation stress; and the orientation dependence of the hardening rate.Comment: 25 pages, 15 figures, LaTe

Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment

We determined the methane (CH_4) uptake (at 298 K and 1 to 100 bar pressure) for a variety of covalent organic frameworks (COFs), including both two-dimensional (COF-1, COF-5, COF-6, COF-8, and COF-10) and three-dimensional (COF-102, COF-103, COF-105, and COF-108) systems. For all COFs, the CH_4 uptake was predicted from grand canonical Monte Carlo (GCMC) simulations based on force fields (FF) developed to fit accurate quantum mechanics (QM) [second order Møller−Plesset (MP2) perturbation theory using doubly polarized quadruple-ζ (QZVPP) basis sets]. This FF was validated by comparison with the equation of state for CH_4 and by comparison with the experimental uptake isotherms at 298 K (reported here for COF-5 and COF-8), which agrees well (within 2% for 1−100 bar) with the GCMC simulations. From our simulations we have been able to observe, for the first time, multilayer formation coexisting with a pore filling mechanism. The best COF in terms of total volume of CH_4 per unit volume COF absorbent is COF-1, which can store 195 v/v at 298 K and 30 bar, exceeding the U.S. Department of Energy target for CH_4 storage of 180 v/v at 298 K and 35 bar. The best COFs on a delivery amount basis (volume adsorbed from 5 to 100 bar) are COF-102 and COF-103 with values of 230 and 234 v(STP: 298 K, 1.01 bar)/v, respectively, making these promising materials for practical methane storage

Upgrading the Fast Extractions Kicker System in SPS LSS6

A fast extraction system, located in the LSS6 region of the CERN SPS accelerator, transfers 450 GeV/c protons, as well as ions, via the TI 2 transfer line towards the LHC. The system includes three travelling wave kicker magnets, all powered in series, energised by a single Pulse Forming Network (PFN) and terminated by a short circuit. The specification for the system requires a kick flattop of $7.8 \mu$s with a ripple of not more than ±0.5%. Recent measurements with beam show that the ±0.5% kick specification is achieved over $7.1 \mu$s of the kick flattop; however the ripple over $7.8 \mu$s is ±0.75%. Initial electrical measurements have been carried out on each of the three magnets; more detailed comparisons of the beam measurements and the contribution of each magnet to the detailed shape of the flattop kick will be carried out. This paper reports the results of initial measurements and plans for future measurements to permit modifications to the PFN for reducing flattop ripple

On the Relationship between the Uniqueness of the Moonshine Module and Monstrous Moonshine

We consider the relationship between the conjectured uniqueness of the Moonshine Module, ${\cal V}^\natural$, and Monstrous Moonshine, the genus zero property of the modular invariance group for each Monster group Thompson series. We first discuss a family of possible $Z_n$ meromorphic orbifold constructions of ${\cal V}^\natural$ based on automorphisms of the Leech lattice compactified bosonic string. We reproduce the Thompson series for all 51 non-Fricke classes of the Monster group $M$ together with a new relationship between the centralisers of these classes and 51 corresponding Conway group centralisers (generalising a well-known relationship for 5 such classes). Assuming that ${\cal V}^\natural$ is unique, we then consider meromorphic orbifoldings of ${\cal V}^\natural$ and show that Monstrous Moonshine holds if and only if the only meromorphic orbifoldings of ${\cal V}^\natural$ give ${\cal V}^\natural$ itself or the Leech theory. This constraint on the meromorphic orbifoldings of ${\cal V}^\natural$ therefore relates Monstrous Moonshine to the uniqueness of ${\cal V}^\natural$ in a new way.Comment: 53 pages, PlainTex, DIAS-STP-93-0

Scalar and tensorial topological matter coupled to (2+1)-dimensional gravity:A.Classical theory and global charges

We consider the coupling of scalar topological matter to (2+1)-dimensional gravity. The matter fields consist of a 0-form scalar field and a 2-form tensor field. We carry out a canonical analysis of the classical theory, investigating its sectors and solutions. We show that the model admits both BTZ-like black-hole solutions and homogeneous/inhomogeneous FRW cosmological solutions.We also investigate the global charges associated with the model and show that the algebra of charges is the extension of the Kac-Moody algebra for the field-rigid gauge charges, and the Virasoro algebrafor the diffeomorphism charges. Finally, we show that the model can be written as a generalized Chern-Simons theory, opening the perspective for its formulation as a generalized higher gauge theory.Comment: 40 page

Emittance Growth at LHC Injection from SPS and LHC Kicker Ripple

Fast pulsed kicker magnets are used to extract beams from the SPS and inject them into the LHC. The kickers exhibit time-varying structure in the pulse shape which translates into small offsets with respect to the closed orbit at LHC injection. The LHC damper systems will be used to damp out the resulting betatron oscillations, to keep the growth in the transverse emittance within specification. This paper describes the results of the measurements of the kicker ripple for the two systems, both in the laboratory and with beam, and presents the simulated performance of the transverse damper in terms of beam emittance growth. The implications for LHC operation are discussed

Energetic Materials at High Compression: First-Principles Density Functional Theory and Reactive Force Field Studies

We report the results of a comparative study of pentaerythritol tetranitrate (PETN) at high compression using classical reactive interatomic potential ReaxFF and first-principles density functional theory (DFT). Lattice parameters of PETN I, the ground state structure at ambient conditions, is obtained by ReaxFF and two different density functional methods (plane wave and LCAO pseudopotential methods) and compared with experiment. Calculated energetics and isothermal equation of state (EOS) upon hydrostatic compression obtained by DFT and ReaxFF are both in good agreement with available experimental data. Our calculations of the hydrostatic EOS at zero temperature are extended to high pressures up to 50 GPa. The anisotropic characteristics of PETN upon uniaxial compression were also calculated by both ReaxFF and DFT

Room temperature negative differential resistance of a monolayer molecular rotor device

An electrically driven molecular rotor device comprised of a monolayer of redox-active ligated copper compounds sandwiched between a gold electrode and a highly doped P+Si substrate was fabricated. Current-voltage spectroscopy revealed a temperature-dependent negative differential resistance (NDR) associated with the device. Time-dependent density functional theory suggests the source of the observed NDR to be redox-induced ligand rotation around the copper metal center, an explanation consistent with the proposed energy diagram of the device. An observed temperature dependence of the NDR behavior further supports this hypothesis

Reclassification of ICD-9 Codes into Meaningful Categories for Oncology Survivorship Research

Background. The International Classification of Disease, ninth revision (ICD-9) is designed to code disease into categories which are placed into administrative databases. These databases have been used for epidemiological studies. However, the categories used in the ICD9-codes are not always the most effective for evaluating specific diseases or their outcomes, such as the outcomes of cancer treatment. Therefore a re-classification of the ICD-9 codes into new categories specific to cancer outcomes is needed. Methods. An expert panel comprised of two physicians created broad categories that would be most useful to researchers investigating outcomes and morbidities associated with the treatment of cancer. A Senior Data Coordinator with expertise in ICD-9 coding, then joined this panel and each code was re-classified into the new categories. Results. Consensus was achieved for the categories to go from the 17 categories in ICD-9 to 39 categories. The ICD-9 Codes were placed into new categories, and subcategories were also created for more specific outcomes. The results of this re-classification is available in tabular form. Conclusions. ICD-9 codes were re-classified by group consensus into categories that are designed for oncology survivorship research. The novel re-classification system can be used by those involved in cancer survivorship research

3+1 Approach to the Long Wavelength Iteration Scheme

Large-scale inhomogeneities and anisotropies are modeled using the Long Wavelength Iteration Scheme. In this scheme solutions are obtained as expansions in spatial gradients, which are taken to be small. It is shown that the choice of foliation for spacetime can make the iteration scheme more effective in two respects: (i) the shift vector can be chosen so as to dilute the effect of anisotropy on the late-time value of the extrinsic curvature of the spacelike hypersurfaces of the foliation; and (ii) pure gauge solutions present in a similar calculation using the synchronous gauge vanish when the spacelike hypersurfaces have extrinsic curvature with constant trace. We furthermore verify the main conclusion of the synchronous gauge calculation which is large-scale inhomogeneity decays if the matter--considered to be that of a perfect-fluid with a barotropic equation of state--violates the strong-energy condition. Finally, we obtain the solution for the lapse function and discuss its late-time behaviour. It is found that the lapse function is well-behaved when the matter violates the strong energy condition.Comment: 21 pages, TeX file, already publishe