Search

The development of industrial software, the decreasing cost of computing time, and the availability of well-tested forcefields make molecular simulation increasingly attractive for chemical engineers. We present here several applications of Monte-Carlo simulation techniques, applied to the adsorption of fluids in microporous solids such as zeolites and model carbons (pores < 2 nm). Adsorption was computed in the Grand Canonical ensemble with the MedeA®-GIBBS software, using energy grids to decrease computing time. MedeA®-GIBBS has been used for simulations in the NVT or NPT ensembles to obtain the density and fugacities of fluid phases. Simulation results are compared with experimental pure component isotherms in zeolites (hydrocarbon gases, water, alkanes, aromatics, ethanethiol, etc.), and mixtures (methane-ethane, n-hexane-benzene), over a large range of temperatures. Hexane/benzene selectivity inversions between silicalite and Na-faujasites are well predicted with published forcefields, providing an insight on the underlying mechanisms. Also, the adsorption isotherms in Na-faujasites for light gases or ethane-thiol are well described. Regarding organic adsorbents, models of mature kerogen or coal were built in agreement with known chemistry of these systems. Obtaining realistic kerogen densities with the simple relaxation approach considered here is encouraging for the investigation of other organic systems. Computing excess sorption curves in qualitative agreement with those recently measured on dry samples of gas shale is also favorable. Although still preliminary, such applications illustrate the strength of molecular modeling in understanding complex systems in conditions where experiments are difficult.

We use periodic Density Functional Theory (DFT) method to generate the electrostatic potentials of adsorption materials and use them in Grand Canonical Monte Carlo simulations of fluid adsorption isotherms. This permits us to consider complex solids showing defects and without a priori knowledge of their electrostatic parameters for the Monte Carlo simulations. We apply the method to aluminophosphate and silicate solids of ZON type and evaluate their affinity to adsorb and separate CO2-N2(H2O) mixtures. Nous utilisons la théorie de la fonctionnelle de la densité (DFT en anglais) pour engendrer le potentiel électrostatique en tout point de la microporosité de matériaux adsorbants et nous utilisons cette information pour modéliser l’adsorption par simulation de Monte Carlo dans l’ensemble Grand Canonique. Ceci nous permet de simuler des solides complexes montrant des défauts, sans qu’il soit nécessaire de définir a priori leurs paramètres électrostatiques. Nous appliquons cette méthode aux aluminophosphates et silicates cristallins microporeux de type ZON et nous évaluons les sélectivités d’adsorption et séparation dans des systèmes CO2-N2 ou CO2-H2O.

We describe the design of a Thomson scattering (TS) diagnostic to be used on the SMall Aspect Ratio Tokamak (SMART). SMART is a spherical tokamak being commissioned in Spain that aims to explore positive triangularity and negative triangularity plasma scenarios at a low aspect ratio. The SMART TS diagnostic is designed to operate at high spatial resolution, 6 mm scattering length in the low-field side and 9 mm in the high-field side regions, and a wide dynamic range, electron temperature from 1 eV to 1 keV and density from 5 × 1 0 18 m − 3 to 1 × 1 0 20 m − 3 , to resolve large gradients formed at the plasma edge and in the scrape-off layer (SOL) under different triangularities and low aspect ratios. A 2 J @ 1064 nm laser will be used that is capable of operating in the burst mode at 1, 2, and 4 kHz to investigate fast phenomena and at 30 Hz to study 1 s (or more) long discharges. The scattered light will be collected over an angular range of 60 ° – 120 ° from 28 spatial points in the midplane covering the entire plasma width and the outer midplane SOL. Each scattering signal will be spectrally resolved on five wavelength channels of a polychromator to obtain the electron temperature measurement. We will also present a method to monitor in situ laser alignment in the core during calibrations and plasma operations. [ABSTRACT FROM AUTHOR]

Research on the National Spherical Torus Experiment, NSTX, targets physics understanding needed for extrapolation to a steady-state ST Fusion Nuclear Science Facility, pilot plant, or DEMO. The unique ST operational space is leveraged to test physics theories for next-step tokamak operation, including ITER. Present research also examines implications for the coming device upgrade, NSTX-U. An energy confinement time, τE, scaling unified for varied wall conditions exhibits a strong improvement of BTτE with decreased electron collisionality, accentuated by lithium (Li) wall conditioning. This result is consistent with nonlinear microtearing simulations that match the experimental electron diffusivity quantitatively and predict reduced electron heat transport at lower collisionality. Beam-emission spectroscopy measurements in the steep gradient region of the pedestal indicate the poloidal correlation length of turbulence of about ten ion gyroradii increases at higher electron density gradient and lower Ti gradient, consistent with turbulence caused by trapped electron instabilities. Density fluctuations in the pedestal top region indicate ion-scale microturbulence compatible with ion temperature gradient and/or kinetic ballooning mode instabilities. Plasma characteristics change nearly continuously with increasing Li evaporation and edge localized modes (ELMs) stabilize due to edge density gradient alteration. Global mode stability studies show stabilizing resonant kinetic effects are enhanced at lower collisionality, but in stark contrast have almost no dependence on collisionality when the plasma is off-resonance. Combined resistive wall mode radial and poloidal field sensor feedback was used to control n = 1 perturbations and improve stability. The disruption probability due to unstable resistive wall modes (RWMs) was surprisingly reduced at very high βN/li > 10 consistent with low frequency magnetohydrodynamic spectroscopy measurements of mode stability. Greater instability seen at intermediate βN is consistent with decreased kinetic RWM stabilization. A model-based RWM state-space controller produced long-pulse discharges exceeding βN = 6.4 and βN/li = 13. Precursor analysis shows 96.3% of disruptions can be predicted with 10 ms warning and a false positive rate of only 2.8%. Disruption halo currents rotate toroidally and can have significant toroidal asymmetry. Global kinks cause measured fast ion redistribution, with full-orbit calculations showing redistribution from the core outward and towards V∥/V = 1 where destabilizing compressional Alfvén eigenmode resonances are expected. Applied 3D fields altered global Alfvén eigenmode characteristics. High-harmonic fast-wave (HHFW) power couples to field lines across the entire width of the scrape-off layer, showing the importance of the inclusion of this phenomenon in designing future RF systems. The snowflake divertor configuration enhanced by radiative detachment showed large reductions in both steady-state and ELM heat fluxes (ELMing peak values down from 19 MW m-2 to less than 1.5 MW m-2). Toroidal asymmetry of heat deposition was observed during ELMs or by 3D fields. The heating power required for accessing H-mode decreased by 30% as the triangularity was decreased by moving the X-point to larger radius, consistent with calculations of the dependence of E × B shear in the edge region on ion heat flux and X-point radius. Co-axial helicity injection reduced the inductive start-up flux, with plasmas ramped to 1 MA requiring 35% less inductive flux. Non-inductive current fraction (NICF) up to 65% is reached experimentally with neutral beam injection at plasma current Ip = 0.7 MA and between 70-100% with HHFW application at Ip = 0.3 MA. NSTX-U scenario development calculations project 100% NICF for a large range of 0.6 < Ip (MA) < 1.35. © 2013 IAEA, Vienna.

In the last two experimental campaigns, the low aspect ratio NSTX has explored physics issues critical to both toroidal confinement physics and ITER. Experiments have made extensive use of lithium coatings for wall conditioning, correction of non-axisymmetric field errors and control of n = 1 resistive wall modes (RWMs) to produce high-performance neutral-beam heated discharges extending to 1.7 s in duration with non-inductive current fractions up to 0.7. The RWM control coils have been used to trigger repetitive ELMs with high reliability, and they have also contributed to an improved understanding of both neoclassical tearing mode and RWM stabilization physics, including the interplay between rotation and kinetic effects on stability. High harmonic fast wave (HHFW) heating has produced plasmas with central electron temperatures exceeding 6 keV. The HHFW heating was used to show that there was a 20-40% higher power threshold for the L-H transition for helium than for deuterium plasmas. A new diagnostic showed a depletion of the fast-ion density profile over a broad spatial region as a result of toroidicity-induced Alfvén eigenmodes (TAEs) and energetic-particle modes (EPMs) bursts. In addition, it was observed that other modes (e.g. global Alfvén eigenmodes) can trigger TAE and EPM bursts, suggesting that fast ions are redistributed by high-frequency AEs. The momentum pinch velocity determined by a perturbative technique decreased as the collisionality was reduced, although the pinch to diffusion ratio, Vpinch/χ, remained approximately constant. The mechanisms of deuterium retention by graphite and lithium-coated graphite plasma-facing components have been investigated. To reduce divertor heat flux, a novel divertor configuration, the 'snowflake' divertor, was tested in NSTX and many beneficial aspects were found. A reduction in the required central solenoid flux has been realized in NSTX when discharges initiated by coaxial helicity injection were ramped in current using induction. The resulting plasmas have characteristics needed to meet the objectives of the non-inductive start-up and ramp-up program of NSTX. © 2011 IAEA, Vienna.

The mission of the National Spherical Torus Experiment (NSTX) is the demonstration of the physics basis required to extrapolate to the next steps for the spherical torus (ST), such as a plasma facing component test facility (NHTX) or an ST based component test facility (ST-CTF), and to support ITER. Key issues for the ST are transport, and steady state high β operation. To better understand electron transport, a new high-k scattering diagnostic was used extensively to investigate electron gyro-scale fluctuations with varying electron temperature gradient scale length. Results from n = 3 braking studies are consistent with the flow shear dependence of ion transport. New results from electron Bernstein wave emission measurements from plasmas with lithium wall coating applied indicate transmission efficiencies near 70% in H-mode as a result of reduced collisionality. Improved coupling of high harmonic fast-waves has been achieved by reducing the edge density relative to the critical density for surface wave coupling. In order to achieve high bootstrap current fraction, future ST designs envision running at very high elongation. Plasmas have been maintained on NSTX at very low internal inductance li ∼ 0.4 with strong shaping (κ ∼ 2.7, δ ∼ 0.8) with βN approaching the with-wall β-limit for several energy confinement times. By operating at lower collisionality in this regime, NSTX has achieved record non-inductive current drive fraction fNI ∼ 71%. Instabilities driven by super-Alfvénic ions will be an important issue for all burning plasmas, including ITER. Fast ions from NBI on NSTX are super-Alfvénic. Linear toroidal Alfvén eigenmode thresholds and appreciable fast ion loss during multi-mode bursts are measured and these results are compared with theory. The impact of n > 1 error fields on stability is an important result for ITER. Resistive wall mode/resonant field amplification feedback combined with n = 3 error field control was used on NSTX to maintain plasma rotation with β above the no-wall limit. Other highlights are results of lithium coating experiments, momentum confinement studies, scrape-off layer width scaling, demonstration of divertor heat load mitigation in strongly shaped plasmas and coupling of coaxial helicity injection plasmas to ohmic heating ramp-up. These results advance the ST towards next step fusion energy devices such as NHTX and ST-CTF. © 2009 IAEA, Vienna.

A fast (≤0.1 ms) and compact 'multi-colour' soft x-ray array has been developed for time and space-resolved electron temperature (Te) measurements in magnetically confined fusion (MCF) plasmas. The electron temperature is obtained by modelling the slope of the continuum radiation from ratios of the available 1D-Abel inverted radial emissivity profiles over different energy ranges, with no a priori assumptions of plasma profiles, magnetic field reconstruction constraints or need of shot-to-shot reproducibility. This technique has been used to perform fast Te measurements in the National Spherical Torus Experiment (NSTX), avoiding the limitations imposed by the well-known multi-point Thompson scattering, electron cyclotron emission and electron Bernstein wave mode conversion diagnostics. The applicability of this 'multi-colour' technique for magnetohydrodynamic (MHD) mode recognition and a variety of perturbative electron and impurity transport studies in MCF plasmas is also discussed. Reconstructed 'multi-colour' emissivity profiles for a variety of NSTX scenarios are presented here for the first time. © 2007 IOP Publishing Ltd.

Short ∼3 ms pulses of 80 keV deuterium neutrals are injected at three different tangency radii into the national spherical torus experiment. The confinement is studied as a function of tangency radius, plasma current (between 0.4 and 1.0 MA), and toroidal field (between 2.5 and 5.0 kG). The jump in neutron emission during the pulse is used to infer prompt losses of beam ions. In the absence of MHD, the neutron data show the expected dependences on beam angle and plasma current; the average jump in the neutron signal is 88 ± 39% of the expected jump. The decay of the neutron and neutral particle signals following the blip are compared to the expected classical deceleration to detect losses on a 10 ms timescale. The temporal evolution of these signals are consistent with Coulomb scattering rates, implying an effective beam-ion confinement time ≳ 100 ms. The confinement is insensitive to the toroidal field despite large values of ρ ∇ B/B (≲0.25), so any effects of non-conservation of the adiabatic invariant μ are smaller than the experiment error.

The Tokamak Fusion Test Reactor (TFTR) is a large tokamak which has performed experiments with 50:50 deuterium-tritium fuelled plasmas. Since 1993, TFTR has produced about 1090 D-T plasmas using about 100 grams of tritium and producing about 1.6 GJ of D-T fusion energy. These plasmas have significant populations of 3.5 MeV alphas (the charged D-T fusion product). TFTR research has focused on alpha particle confinement, alpha driven modes, and alpha heating studies. Maximum D-T fusion power production has aided these studies, requiring simultaneously operation at high input heating power and large energy confinement time (to produce the highest temperature and density), while maintaining low impurity content. The principal limitation to the TFTR fusion power production was the disruptive stability limit. Secondary limitations were the confinement time, and limiter power handling capability. © 1997 IOP Publishing Ltd.

Experiments in the Tokamak Fusion Test Reactor (TFTR) [Phys. Plasmas 2, 2176 (1995)] have explored several novel regimes of improved tokamak confinement in deuterium–tritium (D–T) plasmas, including plasmas with reduced or reversed magnetic shear in the core and high-current plasmas with increased shear in the outer region (high [formula omitted]). New techniques have also been developed to enhance the confinement in these regimes by modifying the plasma-limiter interaction through in situ deposition of lithium. In reversed-shear plasmas, transitions to enhanced confinement have been observed at plasma currents up to 2.2 MA [formula omitted] accompanied by the formation of internal transport barriers, where large radial gradients develop in the temperature and density profiles. Experiments have been performed to elucidate the mechanism of the barrier formation and its relationship with the magnetic configuration and with the heating characteristics. The increased stability of high-current, high-[formula omitted] plasmas produced by rapid expansion of the minor cross section, coupled with improvement in the confinement by lithium deposition has enabled the achievement of high fusion power, up to 8.7 MW, with D–T neutral beam heating. The physics of fusion alpha-particle confinement has been investigated in these regimes, including the interactions of the alphas with endogenous plasma instabilities and externally applied waves in the ion cyclotron range of frequencies. In D–T plasmas with [formula omitted] and weak magnetic shear in the central region, a toroidal Alfvén eigenmode instability driven purely by the alpha particles has been observed for the first time. The interactions of energetic ions with ion Bernstein waves produced by mode conversion from fast waves in mixed-species plasmas have been studied as a possible mechanism for transferring the energy of the alphas to fuel ions. © 1997, American Institute of Physics. All rights reserved.

Experiments with plasmas having nearly equal concentrations of deuterium and tritium have been carried out on TFTR. To date (September 1995), the maximum fusion power has been 10.7 MW, using 39.5 MW of neutral beam heating, in a supershot discharge and 6.7 MW in a high beta P discharge following a current ramp-down. The fusion power density in the core of the plasma has reached 2.8 MW/m3, exceeding that expected in the International Thermonuclear Experimental Reactor (ITER). The energy confinement time tau E is observed to increase in DT, relative to D plasmas, by 20% and the n1(0).T1(0). tau E product by 55%. The improvement in thermal confinement is caused primarily by a decrease in ion heat conductivity in both supershot and limiter H mode discharges. Extensive lithium pellet injection increased the confinement time to 0.27 s and enabled higher current operation in both supershot and high beta P discharges. First measurements of the confined alpha particles have been performed and found to be in good agreement with TRANSP simulations assuming classical confinement. Measurements of the alpha ash profile have been compared with simulations using particle transport coefficients from helium gas puffing experiments. The loss of energetic alpha particles to a detector at the bottom of the vessel is well described by the first-orbit loss mechanism. No loss due to alpha particle driven instabilities has yet been observed. ICRF heating of a DT plasma, using the second harmonic of tritium, has been demonstrated. DT experiments on TFTR will continue both to explore the physics underlying the ITER design and to examine some of the physics issues associated with an advanced tokamak reactor.

Routine tritium operation in TFTR has permitted investigations of alpha particle physics in parameter ranges resembling those of a reactor core. ICRF wave physics in a DT plasma and the influence of isotopic mass on supershot confinement have also been studied. Continued progress has been made in optimizing fusion power production in TFTR, using extended machine capability and Li wall conditioning. Performance is currently limited by MHD stability. A new reversed magnetic shear regime is being investigated with reduced core transport and a higher predicted stability limit.

TFTR has begun its campaign to study deuterium-tritium fusion under reactor-like conditions. Variable amounts of deuterium and tritium neutral beam power have been used to maximize fusion power, study alpha heating, investigate alpha particle confinement, and search for alpha driven plasma instabilities. Additional areas of study include energy and particle transport and confinement, ICRF heating schemes for DT plasmas, tritium retention, and fusion in high βp plasmas. The majority of this work is done in the TFTR supershot confinement regime. To obtain supershots, extensive limiter conditioning using helium fueled ohmic discharges and lithium pellet injection into ohmic and neutral beam heated plasmas is performed, resulting in a low recycling limiter. The relationship between recycling and core plasma confinement has been studied by using helium, deuterium and high-Z gas puffs to simulate high recycling limiter conditions. These studies show that confinement in TFTR supershots is very sensitive to the influx of neutral particles at the plasma edge. © 1995, All rights reserved.

Three campaigns, prior to July 1994, attempted to increase the fusion power in DT plasmas on the Tokamak Fusion Test Reactor (TFTR). The first campaign was dedicated to obtaining >5 MW of fusion power while avoiding MHD events similar to the JET X-event. The second was aimed at producing maximum fusion power irrespective of proximity to MHD limits, and achieved 9 MW limited by a disruption. The third campaign increased the energy confinement time using lithium pellet conditioning while raising the ratio of alpha heating to beam heating.

The Tomamak Fusion Test reactor has performed initial high-power experiments with the plasma fueled with nominally equal densities of deuterium and tritium. Compared to pure deuterium plasmas, the energy stored in the electron and ions increased by ∼20%. These increases indicate improvements in confinement associated with the use of tritium and possibly heating of electrons by α particles created by the D-T fusion reactions. © 1994 The American Physical Society.

Peak fusion power production of 6.2±0.4 MW has been achieved in TFTR plasmas heated by deuterium and tritium neutral beams at a total power of 29.5 MW. These plasmas have an inferred central fusion alpha particle density of 1.2×1017 m-3 without the appearance of either disruptive magnetohydrodynamics events or detectable changes in Alfvén wave activity. The measured loss rate of energetic alpha particles agreed with the approximately 5% losses expected from alpha particles which are born on unconfined orbits. © 1994 The American Physical Society.

The final hardware modifications for tritium operation have been completed for the Tokamak Fusion Test Reactor (TFTR) [Fusion Technol. 21, 1324 (1992)]. These activities include preparation of the tritium gas handling system, installation of additional neutron shielding, conversion of the toroidal field coil cooling system from water to a Fluorinert™ system, modification of the vacuum system to handle tritium, preparation, and testing of the neutral beam system for tritium operation and a final deuterium-deuterium (D-D) run to simulate expected deuterium-tritium (D-T) operation. Testing of the tritium system with low concentration tritium has successfully begun. Simulation of trace and high power D-T experiments using D-D have been performed. The physics objectives of D-T operation are production of ≈ 10 MW of fusion power, evaluation of confinement, and heating in deuteriumtritium plasmas, evaluation of α-particle heating of electrons, and collective effects driven by alpha particles and testing of diagnostics for confined a particles. Experimental results and theoretical modeling in support of the D-T experiments are reviewed. © 1994 American Institute of Physics.

A review of TFTR plasma transport studies is presented. Parallel transport and the confinement of suprathermal ions are found to be relatively well described by theory. Cross-field transport of the thermal plasma, however, is anomalous with the momentum diffusivity being comparable to the ion thermal diffusivity and larger than the electron thermal diffusivity in neutral beam heated discharges. Perturbative experiments have studied nonlinear dependencies in the transport coefficients and examined the role of possible nonlocal phenomena. The underlying turbulence has been studied using microwave scattering, beam emission spectroscopy and microwave reflectometry over a much broader range in k perpendicular to than previously possible. Results indicate the existence of large-wavelength fluctuations correlated with enhanced transport.