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Register a new userEfficacy of the Radial Pair Potential Approximation for Molecular Dynamics Simulations of Dense Plasmas
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Macroscopic simulations of dense plasmas rely on detailed microscopic information that can be computationally expensive and is difficult to verify experimentally. In this work, we delineate the accuracy boundary between microscale simulation methods by comparing Kohn-Sham density functional theory molecular dynamics (KS-MD) and radial pair potential molecular dynamics (RPP- MD) for a range of elements, temperature, and density. By extracting the optimal RPP from KS-MD data using force-matching, we constrain its functional form and dismiss classes of potentials that assume a constant power law for small interparticle distances. Our results show excellent agreement between RPP-MD and KS-MD for multiple metrics of accuracy at temperatures of only a few electron volts. The use of RPPs offers orders of magnitude decrease in computational cost and indicates that three-body potentials are not required beyond temperatures of a few eV. Due to its efficiency, the validated RPP-MD provides an avenue for reducing errors due to finite-size effects that can be on the order of $sim20%$.
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We perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional theory (DFT) is used to validate the technique across a range of temperatures and densities spanning the warm dense matter regime. Focusing on a specific temperature and density (3.5 eV, 5.2 g/cm3), we report on differences in the dynamic structure factor and dispersion relation across a variety of adiabatic and nonadiabatic techniques. We find the dispersion relation produced with EFF is in close agreement with the more robust and adiabatic Kohn-Sham DFT.
The interaction of two lasers with a difference frequency near that of the ambient plasma frequency produces beat waves that can resonantly accelerate thermal electrons. These beat waves can be used to drive electron current and thereby embed magnetic fields into the plasma [D. R. Welch et al., Phys. Rev. Lett. 109, 225002 (2012)]. In this paper, we present two-dimensional particle-in-cell simulations of the beat-wave current-drive process over a wide range of angles between the injected lasers, laser intensities, and plasma densities. We discuss the application of this technique to the magnetization of dense plasmas, motivated in particular by the problem of forming high-beta plasma targets in a standoff manner for magneto-inertial fusion. The feasibility of a near-term experiment embedding magnetic fields using lasers with micron-scale wavelengths into a $sim 10^{18}$-cm$^{-3}$-density plasma is assessed.
Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, which influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a Grand-Canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work we propose the Constant Chemical Potential Molecular Dynamics (C$mu$MD) method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemical potential constant in the region where the process takes place. We have applied the C$mu$MD method to the paradigmatic case of urea crystallization in aqueous solution. As a result, we have been able to study crystal growth dynamics under constant supersaturation conditions, and to extract growth rates and free-energy barriers.
Collisionless plasmas, mostly present in astrophysical and space environments, often require a kinetic treatment as given by the Vlasov equation. Unfortunately, the six-dimensional Vlasov equation can only be solved on very small parts of the considered spatial domain. However, in some cases, e.g. magnetic reconnection, it is sufficient to solve the Vlasov equation in a localized domain and solve the remaining domain by appropriate fluid models. In this paper, we describe a hierarchical treatment of collisionless plasmas in the following way. On the finest level of description, the Vlasov equation is solved both for ions and electrons. The next courser description treats electrons with a 10-moment fluid model incorporating a simplified treatment of Landau damping. At the boundary between the electron kinetic and fluid region, the central question is how the fluid moments influence the electron distribution function. On the next coarser level of description the ions are treated by an 10-moment fluid model as well. It may turn out that in some spatial regions far away from the reconnection zone the temperature tensor in the 10-moment description is nearly isotopic. In this case it is even possible to switch to a 5-moment description. This change can be done separately for ions and electrons. To test this multiphysics approach, we apply this full physics-adaptive simulations to the Geospace Environmental Modeling (GEM) challenge of magnetic reconnection.
In the present work we report recent radial electric field measurements carried out with the Doppler reflectometry system in the TJ-II stellarator. The study focuses on the fact that, under some conditions, the radial electric field measured at different points over the same flux surface shows significantly different values. A numerical analysis is carried out considering the contribution arising from the radial dependence of $Phi_1$ as a possible correction term to the total radial electric field. Here $Phi_1$ is the neoclassical electrostatic potential variation over the surface. The comparison shows good agreement in some aspects, like the conditions under which this correction is large (electron-root conditions) or negligible (ion-root conditions). But it disagrees in others like the sign of the correction. The results are discussed together with the underlying reasons of this partial disagreement. In addition, motivated by the recent installation of the dual Doppler reflectometry system in Wendelstein 7-X (W7-X), $Phi_1$ estimations for W7-X are revisited considering Core-Electron-Root-Plasma (CERC) plasmas from its first experimental campaign. The simulations show larger values of $Phi_1$ under electron-root conditions than under ion root ones. The contribution from the kinetic electron response is shown to become important at some radii. All this results in a potential variation size noticeably larger than estimated in our previous work in W7-X cite{Regana_nf_57_056004_2017} for other plasma parameters and another configuration.
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