Development and use of a virtual NMR facility

We have developed a "virtual NMR facility" (VNMRF) to enhance access to the NMR spectrometers in Pacific Northwest National Laboratory's Environmental Molecular Sciences Laboratory (EMSL). We use the term virtual facility to describe a real NMR facility made accessible via the Internet. The VNMRF combines secure remote operation of the EMSL's NMR spectrometers over the Internet with real-time videoconferencing, remotely controlled laboratory cameras, real-time computer display sharing, a Web-based electronic laboratory notebook, and other capabilities. Remote VNMRF users can see and converse with EMSL researchers, directly and securely control the EMSL spectrometers, and collaboratively analyze results. A customized Electronic Laboratory Notebook allows interactive Web-based access to group notes, experimental parameters, proposed molecular structures, and other aspects of a research project. This paper describes our experience developing a VNMRF and details the specific capabilities available through the EMSL VNMRF. We show how the VNMRF has evolved during a test project and present an evaluation of its impact in the EMSL and its potential as a model for other scientific facilities. All Collaboratory software used in the VNMRF is freely available from www.emsl.pnl.gov:2080/docs/collab.     

Theoretical modeling of bifunctional multilayer systems

Crystalline multilayer systems with structure ABABA... offer the possibility of combining functional properties of two distinctly different materials, and of exploiting the interfaces to couple functionality of one component to the other. The multilayer environment permits the amplification of interface properties as would be important for device applications. The manipulation of ferroelectric, ferromagnetic, and/or ferroelastic properties in so-called ferroic materials through growth of thin films, multilayers, and graded composition structures has received considerable experimental and theoretical attention in recent years. We survey the current status of atomic-scale modeling of multilayer systems which could exhibit ferroic behavior; i.e., spontaneous order below a critical temperature and hysteresis in stimulus-response behavior. The roles of interfacial strain, chemical variability at the interface, and film thickness are explored, taking as a primary example the classic BaTiO₃?∣∣Fe₃O₄ ferroelectric∣∣ferrimagnetic interactions. First principles band structure calculations are used to determine relaxed interface structures and residual stresses, as well as the underlying electronic distributions. Embedded cluster methods are then used to extract local chemical bonding characteristics and hyperfine properties.     

Charged-Lepton-Flavour Violation in the light of the Super-Kamiokande data

Motivated by the data from Super-Kamiokande and elsewhere indicating oscillations of atmospheric and solar neutrinos, we study charged-lepton-flavour violation, in particular the radiative decays and , but also commenting on and decays, as well as conversion on nuclei. We first show how the renormalization group may be used to calculate flavour-violating soft supersymmetry-breaking masses for charged sleptons and sneutrinos in models with universal input parameters. Subsequently, we classify possible patterns of lepton-flavour violation in the context of phenomenological neutrino mass textures that accommodate the Super-Kamiokande data, giving examples based on Abelian flavour symmetries. Then we calculate in these examples rates for and , which may be close to the present experimental upper limits, and show how they may distinguish between the different generic mixing patterns. The rates are promisingly large when the soft supersymmetry-breaking mass parameters are chosen to be consistent with the cosmological relic-density constraints. In addition, we discuss conversion on Titanium, which may also be accessible to future experiments. Received: 18 December 1999 / Published online: 6 March 2000     

Note on Signature Change and Colombeau Theory

Recent work alludes to various 'controversies' associated with signature change in general relativity and claims to resolve them. As we have argued previously, these are in fact disagreements about the (often unstated) assumptions underlying various possible approaches. We demonstrate that the issue has not been resolved and the choice between approaches remains open.     

Binary group and Chinese postman polyhedra

A new proof of the characterization of the Chinese postman polyhedra is given. In developing this proof, a theorem of Gomory about homomorphic lifting of facets for group polyhedra is generalized to subproblems. Some results for the Chinese postman problem are generalized to binary group problems. In addition, a connection is made between Fulkerson's blocking polyhedra and a blocking pair of binary group problems. A connection is also developed between minors and lifting of facets for group problems.