Geoffrey B. McFadden

With the funding provided by this award, we developed numerical codes for the study of magnetically confined plasmas for fusion applications. Accordingly, our work can be divided into two separate categories: 1) the design and analysis of novel numerical methods providing high accuracy and high efficiency; 2) the study of the equilibrium and stability of magnetically confined plasmas with some of these numerical codes, as well as the study of the nature of the turbulent behavior which may arise in the presence of instabilities. We first developed new numerical schemes based on integral equation methods for the computation of steady-state magnetic configurations in fusion experiments, providing high accuracy for the magnetic field and its derivatives, which are required for stability and turbulence calculations. We employed different integral formulations depending on the application of interest: axisymmetric or non-axisymmetric equilibria, force-free or magnetohydrodynamic equilibria, fixed-boundary equilibria or free-boundary equilibria. While efficient, these methods do not yet apply to plasma boundaries which are not smooth, a situation which is fairly common in magnetic confinement experiments. To address this temporary weakness, we also constructed a new steady-state solver based on the Hybridizable Discontinuous Galerkin (HDG) method, which provides full geometric flexibility. In addition tomore » these numerical tools focused on steady-states, we also contributed to the improvement of the speed and accuracy of codes simulating the plasma dynamics of fusion plasmas, by developing a novel velocity space representation for the efficient solution of kinetic equations, which most accurately describe the time evolution of hot plasmas in fusion experiments. Using the tools discussed above, we studied several questions pertaining to the equilibrium and stability of magnetically confined plasmas. In particular, we derived a new simple model for axisymmetric devices called tokamaks, to predict how elongated a fusion plasma can be before it becomes unstable and collapses. We also looked at the effect of the shape of the outer plasma surface on key properties of the steady-state magnetic configurations, and how these properties impact turbulence in fusion plasmas, and the corresponding transport of momentum. Likewise, we studied the role of large localized flows on the steady-state magnetic configurations, and how they may influence plasma stability and turbulence. Non-axisymmetric steady-state magnetic configurations are inherently more complex than axisymmetric steady-state configurations, and the subject of ongoing controversies regarding the regularity of the equations determining such steady-states, and their solutions. Implementing an existing NYU code in a new geometry, we studied the nature of the singularity of the solutions observed in the code, and methods to eliminate them. Our main conclusion is that by appropriately tailoring the plasma boundary, it is possible to eliminate the singularities otherwise appearing in our simulations, and to obtain steady-states which appear to be smooth. To gain further insights on incompletely understood turbulence phenomena, we proposed a new reduced model capturing most of these phenomena, which is simple enough to not require expensive numerical simulations on massive supercomputers to investigate them. We demonstrated the strong similarity between our simulations and published results obtained from computationally expensive simulations, and plan to rely on our reduced model to identify the key mechanisms determining the evolution and strength turbulent driven transport in fusion plasmas. Finally, we proposed a new framework for tokamak reactor design studies, enabling us to consider the relative merits of steady-state versus pulsed fusion reactors. We found that pulsed fusion reactors may benefit most from recent advances in magnet technology, and the availabilty of very high field magnets. As such, they may become more desirable than steady-state tokamak reactors for cost efficient electricity generation. « less

Models of magnetohydrodynamic (MHD) equilibia that for computational convenience assume the existence of a system of nested magnetic flux surfaces tend to exhibit singular current sheets. These sheets are located on resonant flux surfaces that are associated with rational values of the rotational transform. We study the possibility of eliminating these singularities by suitable modifications of the plasma boundary, which we prescribe in a fixed boundary setting. We find that relatively straightforward iterative procedures can be used to eliminate weak current sheets that are generated at resonant flux surfaces by the nonlinear interactions of resonating wall harmonics. These types of procedures may prove useful in the design of fusion devices with configurations that enjoy improved stability and transport properties.

Motivated by the challenges of uncertainty quantification for coarse-grained (CG) molecular dynamics, we investigate the role of perturbation theory in model reduction of classical systems. In particular, we consider the task of coarse-graining rigid bodies in the context of generalized multipole potentials that have controllable levels of accuracy relative to their atomistic counterparts. We show how the multipole framework yields a hierarchy of models that systematically connects a CG “point molecule” approximation to the exact dynamics. We use these results to understand when and how the CG models fail to describe atomistic dynamics at the trajectory level and develop asymptotic error estimates for approximate molecular potential energies. Implications for other model-reduction strategies are also discussed. Key findings of this work are that (i) omitting rotational energy introduces significant error when coarse-graining and (ii) attention to symmetry can improve accuracy of “point-molecule” approximations. Analytical derivations and numerical results support these conclusions. Relevance to nonrigid bodies is also discussed.

In computational materials science, coarse-graining approaches often lack a priori uncertainty quantification (UQ) tools that estimate the accuracy of a reduced-order model before it is calibrated or deployed. This is especially the case in coarse-grained (CG) molecular dynamics (MD), where “bottom-up” methods need to run expensive atomistic simulations as part of the calibration process. As a result, scientists have been slow to adopt CG techniques in many settings because they do not know in advance whether the cost of developing the CG model is justified. To address this problem, we present an analytical method of coarse-graining rigid-body systems that yields corresponding intermolecular potentials with controllable levels of accuracy relative to their atomistic counterparts. Critically, this analysis: (i) provides a mathematical foundation for assessing the quality of a CG force field without running simulations; and (ii) provides a tool for understanding how atomistic systems can be viewed as appropriate limits of reduced-order models. Simulated results confirm the validity of this approach at the trajectory level and point to issues that must be addressed in coarse-graining fully non-rigid systems.

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We present a rigorous irreversible thermodynamics treatment of creep deformation of solid materials with interfaces described as geometric surfaces capable of vacancy generation and absorption and moving under the influence of local thermodynamic forces. The free energy dissipation rate derived in this work permits clear identification of thermodynamic driving forces for all stages of the creep process and formulation of kinetic equations of creep deformation and microstructure evolution. The theory incorporates capillary effects and reveals the different roles played by the interface free energy and interface stress. To describe the interaction of grain boundaries with stresses, we classify grain boundaries into coherent, incoherent and semicoherent, depending on their mechanical response to the stress. To prepare for future applications, we specialize the general equations to a particular case of a linear-elastic solid with a small concentration of vacancies. The proposed theory creates a thermodynamic framework for addressing more complex cases, such as creep in multicomponent alloys and cross-effects among vacancy generation/absorption and grain boundary motion and sliding.

Motivated by recent investigations of toroidal tissue clusters that are observed to climb conical obstacles after self-assembly [Nurse et al., “A model of force generation in a three-dimensional toroidal cluster of cells,” J. Appl. Mech. 79, 051013 (2012)], we study a related problem of the determination of the equilibrium and stability of axisymmetric drops on a conical substrate in the presence of gravity. A variational principle is used to characterize equilibrium shapes that minimize surface energy and gravitational potential energy subject to a volume constraint, and the resulting Euler equation is solved numerically using an angle/arclength formulation. The resulting equilibria satisfy a Laplace-Young boundary condition that specifies the contact angle at the three-phase trijunction. The vertical position of the equilibrium drops on the cone is found to vary significantly with the dimensionless Bond number that represents the ratio of gravitational and capillary forces; a global force balance is used to examine the conditions that affect the drop positions. In particular, depending on the contact angle and the cone half-angle, we find that the vertical position of the drop can either increase (“the drop climbs the cone”) or decrease due to a nominal increase in the gravitational force. Most of the equilibria correspond to upward-facing cones and are analogous to sessile drops resting on a planar surface; however, we also find equilibria that correspond to downward facing cones that are instead analogous to pendant drops suspended vertically from a planar surface. The linear stability of the drops is determined by solving the eigenvalue problem associated with the second variation of the energy functional. The drops with positive Bond number are generally found to be unstable to non-axisymmetric perturbations that promote a tilting of the drop. Additional points of marginal stability are found that correspond to limit points of the axisymmetric base state. Drops that are far from the tip are subject to azimuthal instabilities with higher mode numbers that are analogous to the Rayleigh instability of a cylindrical interface. We have also found a range of completely stable solutions that correspond to small contact angles and cone half-angles.