[en] Direct magnetic drive using electrical pulsed power has been considered impractically slow for traditional inertial confinement implosion of fusion targets. However, if the target contains a preheated, magnetized plasma, magnetothermal insulation may allow the near-adiabatic compression of such a target to fusion conditions on a much slower time scale. 100-MJ-class explosive flux compression generators with implosion kinetic energies far beyond those available with conventional fusion drivers, are an inexpensive means to investigate such magnetized target fusion (MTF) systems. One means of obtaining the preheated and magnetized plasma required for an MTF system is the recently reported open-quotes MAGOclose quotes concept. MAGO is a unique, explosive-pulsed-power driven discharge in two cylindrical chambers joined by an annular nozzle. Joint Russian-American MAGO experiments have reported D-T neutron yields in excess of 10¹³ from this plasma preparation stage alone, without going on to the proposed separately driven NM implosion of the main plasma chamber. Two-dimensional MED computational modeling of MAGO discharges shows good agreement to experiment. The calculations suggest that after the observed neutron pulse, a diffuse Z-pinch plasma with temperature in excess of 100 eV is created, which may be suitable for subsequent MTF implosion, in a heavy liner magnetically driven by explosive pulsed power. Other MTF concepts, such as fiber-initiated Z-pinch target plasmas, are also being computationally and theoretically evaluated. The status of our modeling efforts will be reported

[en] Research supported by this grant focuses on molecular scale understanding of central issues related to the structure and dynamics of geochemically important fluids, fluid-mineral interfaces, and confined fluids using computational modeling and experimental methods. Molecular scale knowledge about fluid structure and dynamics, how these are affected by mineral surfaces and molecular-scale (nano-) confinement, and how water molecules and dissolved species interact with surfaces is essential to understanding the fundamental chemistry of a wide range of low-temperature geochemical processes, including sorption and geochemical transport. Our principal efforts are devoted to continued development of relevant computational approaches, application of these approaches to important geochemical questions, relevant NMR and other experimental studies, and application of computational modeling methods to understanding the experimental results. The combination of computational modeling and experimental approaches is proving highly effective in addressing otherwise intractable problems. In 2006-2007 we have significantly advanced in new, highly promising research directions along with completion of on-going projects and final publication of work completed in previous years. New computational directions are focusing on modeling proton exchange reactions in aqueous solutions using ab initio molecular dynamics (AIMD), metadynamics (MTD), and empirical valence bond (EVB) approaches. Proton exchange is critical to understanding the structure, dynamics, and reactivity at mineral-water interfaces and for oxy-ions in solution, but has traditionally been difficult to model with molecular dynamics (MD). Our ultimate objective is to develop this capability, because MD is much less computationally demanding than quantum-chemical approaches. We have also extended our previous MD simulations of metal binding to natural organic matter (NOM) to a much longer time scale (up to 10 ns) for significantly larger systems. These calculations have allowed us, for the first time, to study the effects of metal cations with different charges and charge density on the NOM aggregation in aqueous solutions. Other computational work has looked at the longer-time-scale dynamical behavior of aqueous species at mineral-water interfaces investigated simultaneously by NMR spectroscopy. Our experimental NMR studies have focused on understanding the structure and dynamics of water and dissolved species at mineral-water interfaces and in two-dimensional nano-confinement within clay interlayers. Combined NMR and MD study of H2O, Na+, and Cl- interactions with the surface of quartz has direct implications regarding interpretation of sum frequency vibrational spectroscopic experiments for this phase and will be an important reference for future studies. We also used NMR to examine the behavior of K+ and H2O in the interlayer and at the surfaces of the clay minerals hectorite and illite-rich illite-smectite. This the first time K+ dynamics has been characterized spectroscopically in geochemical systems. Preliminary experiments were also performed to evaluate the potential of 75As NMR as a probe of arsenic geochemical behavior. The 75As NMR study used advanced signal enhancement methods, introduced a new data acquisition approach to minimize the time investment in ultra-wide-line NMR experiments, and provides the first evidence of a strong relationship between the chemical shift and structural parameters for this experimentally challenging nucleus. We have also initiated a series of inelastic and quasi-elastic neutron scattering measurements of water dynamics in the interlayers of clays and layered double hydroxides. The objective of these experiments is to probe the correlations of water molecular motions in confined spaces over the scale of times and distances most directly comparable to our MD simulations and on a time scale different than that probed by NMR. This work is being done in collaboration with Drs. C.-K. Loong, N. de Souza, and A.I. Kolesnikov at the Intense Pulsed Neutron Source facility of the Argonne National Lab, and Dr. A. Faraone at the NIST Center for Neutron Research. A manuscript reporting the first results of these experiments, which are highly complimentary to our previous NMR, X-ray, and infra-red results for these phases, is currently in preparation. In total, in 2006-2007 our work has resulted in the publication of 14 peer-reviewed research papers. We also devoted considerable effort to making our work known to a wide range of researchers, as indicated by the 24 contributed abstracts and 14 invited presentations.

[en] A molecular-level understanding of mineral-water interactions is critical for the evaluation and prediction of the sorption properties of clay minerals that may be used in various chemical and radioactive waste disposal methods. Molecular models of metal sorption incorporate empirical energy force fields, based on molecular orbital calculations and spectroscopic data, that account for Coulombic, van der Waals attractive, and short-range repulsive energies. The summation of the non-bonded energy terms at equally-spaced grid points surrounding a mineral substrate provides a three dimensional potential energy grid. The energy map can be used to determine the optimal sorption sites of metal ions on the exposed surfaces of the mineral. By using this approach, we have evaluated the crystallographic and compositional control of metal sorption on the surfaces of kaolinite and illite. Estimates of the relative sorption energy and most stable sorption sites are derived based on a rigid ion approximation

[en] The dynamic behavior of H2O and ionic species in two- and three-dimensional confinement plays a variety of important roles in processes such as ion transport and adsorption, water storage in hostile environments, dissolution/precipitation reactions in aqueous environments, and the swelling of smectite clays (low charge 2:1 type phyllosilicates with expandable interlayers). Historically, the structure and dynamics of ions and water in confined spaces and at solid-fluid interfaces have been difficult to characterize on the molecular scale, but the continued evolution of molecular modeling, neutron scattering, and nuclear magnetic resonance (NMR) spectroscopy has permitted ever more detailed theoretical and experimental investigations, particularly regarding the special case of H2O in the two-dimensional, nanometer-scale interlayer space of phyllosilicates

[en] The dynamic behavior of H₂O and ionic species in two- and three-dimensional confinement plays a variety of important roles in processes such as ion transport and adsorption, water storage in hostile environments, dissolution/precipitation reactions in aqueous environments, and the swelling of smectite clays (low charge 2:1 type phyllosilicates with expandable interlayers). Historically, the structure and dynamics of ions and water in confined spaces and at solid-fluid interfaces have been difficult to characterize on the molecular scale, but the continued evolution of molecular modeling, neutron scattering, and nuclear magnetic resonance (NMR) spectroscopy has permitted ever more detailed theoretical and experimental investigations, particularly regarding the special case of H₂O in the two-dimensional, nanometer-scale interlayer space of phyllosilicates

[en] In the concept known as Magnetized Target Fusion (MTF) in the US and Magnitnoye Obzhatiye (MAGO) in Russia, a preheated and magnetized target plasma is hydrodynamically compressed to fusion conditions. Because the magnetic field suppresses losses by electron thermal conduction in the fuel during the target implosion heating process, the implosion velocity may be much smaller than in traditional inertial confinement fusion. Hence liner-on-plasma compressions, magnetically driven using relatively inexpensive electrical pulsed power, may be practical. The relatively dense, hot target plasma, with starting conditions O(10¹⁸ cm^-3, 100 eV, 100 kG), may spend 10 or more microseconds in contact with a metal wall during formation and compression. Influx of a significant amount of high-Z wall material during this time could lead to excessive cooling by dilution and radiation that would prevent the desired near-adiabatic compression heating of the plasma to fusion conditions. Magnetohydrodynamic (MHD) calculations including detailed effects of radiation, heat conduction, and resistive field diffusion are being done, using several different computer codes, to investigate such plasma-wall interaction issues in ongoing MTF target plasma experiments and in proposed liner-on-plasma MTF experiments

[en] The MERCATOR code is described as an example of powerful nodal code for solving the two-group diffusion equation on large cores. The model is discussed from its early version in comparison with other nodal models used in core management. Applications to reactor statics, kinetics and perturbation analysis are examined. Current developments and perspectives are presented: 3-D extension and heterogeneity corrections

[en] Nuclear fusion was discovered experimentally in 1933-34 and other charged particle nuclear reactions were documented shortly thereafter. Work in earnest on the fusion ignition problem began with Edward Teller's group at Los Alamos during the war years. His group quantified all the important basic atomic and nuclear processes and summarized their interactions. A few years later, the success of the early theory developed at Los Alamos led to very successful thermonuclear weapons, but also to decades of unsuccessful attempts to harness fusion as an energy source of the future. The reasons for this history are many, but it seems appropriate to review some of the basics with the objective of identifying what is essential for success and what is not. This tutorial discusses only the conditions required for ignition in small fusion targets and how the target design impacts driver requirements. Generally speaking, the driver must meet the energy, power and power density requirements needed by the fusion target. The most relevant parameters for ignition of the fusion fuel are the minimum temperature and areal density (ρR), but these parameters set secondary conditions that must be achieved, namely an implosion velocity, target size and pressure, which are interrelated. Despite the apparent simplicity of inertial fusion targets, there is not a single mode of fusion ignition, and the necessary combination of minimum temperature and areal density depends on the mode of ignition. However, by providing a magnetic field of sufficient strength, the conditions needed for fusion ignition can be drastically altered. Magnetized target fusion potentially opens up a vast parameter space between the extremes of magnetic and inertial fusion.

[en] Direct magnetic drive using electrical pulsed power has been considered impractically slow for traditional inertial confinement implosion of fusion targets. However, if the target contains a preheated, magnetized plasma, magnetothermal insulation may allow the near-adiabatic compression of such a target to fusion conditions on a much slower time scale. 100-MJ-class explosive flux compression generators, with implosion kinetic energies far beyond those available with conventional fusion drivers, are an inexpensive means to investigate such magnetized target fusion (MTF) systems. One means of obtaining the preheated and magnetized plasma required for an MTF system is the recently reported MAGO concept. MAGO is a unique, explosive-pulsed-power-driven discharge in two cylindrical chambers joined by an annular nozzle. Joint Russian-American MAGO experiments have reported D-T neutron yields in excess of 10¹³ from this plasma preparation stage alone, without going on to the proposed separately driven MTF implosion of the main plasma chamber. Two-dimensional MHD computational modeling of MAGO discharges shows good agreement to experiment. The calculations suggest that after the observed neutron pulse, a diffuse Z-pinch plasma with temperature in excess of 100 eV is created, which may be suitable for subsequent MTF implosion, in a heavy liner magnetically driven by explosive pulsed power. Other MTF concepts, such as fiber-initiated Z-pinch target plasmas, are also being computationally and theoretically evaluated. The status of the modeling efforts will be reported

[en] A one-dimensional parameter study of a Magneto-Inertial Fusion (MIF) concept indicates that significant gain may be achievable. This concept uses a dynamically formed plasma shell with inwardly directed momentum to drive a magnetized fuel to ignition, which in turn partially burns an intermediate layer of unmagnetized fuel. The concept is referred to as Plasma Jet MIF or PJMIF. The results of an adaptive mesh refinement Eulerian code (Crestone) are compared to those of a Lagrangian code (LASNEX). These are the first published results using the Crestone and LASNEX codes on the PJMIF concept