Michael S. Murillo

Michigan State University | MSU · Computational Mathematics, Science and Engineering

Modeling matter across large length scales and timescales using molecular dynamics simulations poses significant challenges. These challenges are typically addressed through the use of precomputed pair potentials that depend on thermodynamic properties like temperature and density; however, many scenarios of interest involve spatiotemporal variatio...

Computational models are formulated in hierarchies of variable fidelity, often with no quantitative rule for defining the fidelity boundaries. We have constructed a dataset from a wide range of atomistic computational models to reveal the accuracy boundary between higher-fidelity models and a simple, lower-fidelity model. The symbolic decision boun...

This paper investigates a long-standing question about the effect of surface roughness on turbulent flow: what is the equivalent roughness sand-grain height for a given roughness topography? Deep Neural Network (DNN) and Gaussian Process Regression (GPR) machine learning approaches are used to develop a high-fidelity prediction approach of the Niku...

New facilities such as the National Ignition Facility and the Linac Coherent Light Source have pushed the frontiers of high energy-density matter. These facilities offer unprecedented opportunities for exploring extreme states of matter, ranging from cryogenic solid-state systems to hot, dense plasmas, with applications to inertial-confinement fusi...

Fields studying animal movement are data-starved due to large monetary and time costs of data collection, and, moreover, not all quantities of interest can be measured. Despite limited data, diverse models have been developed to study animal movement. Many of these models are based on random walks that use Gaussian noise. Examinations of real movem...

In the rapidly evolving landscape of education, digital technologies have repeatedly disrupted traditional pedagogical methods. This paper explores the latest of these disruptions: the potential integration of large language models (LLMs) and chatbots into graduate engineering education. We begin by tracing historical and technological disruptions...

Cultivation studies in specialty crop optimization utilize models to estimate the fresh and dry mass yield. However, the spectral distribution and photon flux density (mmol m −2 s −1) affect plant photosynthetic rate and morphology, which is usually not incorporated in plant growth models. In this study, using data for indoor-grown lettuce (Lactuca...

In this study, we investigate the potential use of machine learning regression to develop a surrogate-trained model based on experimental data for the dehumidifier component of a humidification-dehumidification desalination system. We study different machine learning regression approaches such as linear regression, Gaussian process regression, neur...

The sentence at the end of page 3 missing reference “Several existing correlations were previously investigated to find appropriate correlations for the investigated packed-bed configuration [? ].”, it should be [2] Reference 2 should be rewritten into the following: [2] Abedi, M., Saha, P., Tan, X., Klausner, J. F., and Benard, A., “Evaluation of...

Accurate equations of state (EOS) and plasma transport properties are essential for numerical simulations of warm dense matter encountered in many high-energy-density situations. Molecular dynamics (MD) is a simulation method that generates EOS and transport data using an externally provided potential to dynamically evolve the particles without fur...

Accurate equations of state (EOS) and plasma transport properties are essential for numerical simulations of warm dense matter encountered in many high-energy-density situations. Molecular dynamics (MD) is a simulation method that generates EOS and transport data using an externally provided potential to dynamically evolve the particles without fur...

A wide range of theoretical and computational models have been developed to predict the electrical transport properties of dense plasmas, in part because dense plasma experiments explore order-of-magnitude excursions in temperature and density; in experiments with mixing, there may also be excursions in stoichiometry. In contrast, because high pres...

We present a theoretical framework to investigate the microscopic structure of concentrated hard-sphere colloidal suspensions under strong shear flows by fully taking into account the boundary-layer structure of convective diffusion. We solve the pair Smoluchowski equation with shear separately in the compressing and extensional sectors of the soli...

We present a theoretical framework to investigate the microscopic structure of concentrated hard-sphere colloidal suspensions under strong shear flows by fully taking into account the boundary-layer structure of convective diffusion. We solve the pair Smoluchowski equation with shear separately in the compressing and extensional sectors of the soli...

For more than half a century, researchers around the world have been engaged in attempts to achieve fusion ignition as a proof of principle of various fusion concepts. Following the Lawson criterion, an ignited plasma is one where the fusion heating power is high enough to overcome all the physical processes that cool the fusion plasma, creating a...

The transition of the viscosity η from a collisional gas through a minimum value to a correlated liquid is investigated using computer simulations with the Green-Kubo relation. It is discovered that, as the temperature varies, the transition of η is well described by the unity ratio of the instantaneous transverse sound speed CT to the average part...

In strongly magnetized neutral plasmas, electron motion is reduced perpendicular to the magnetic field direction. This changes dynamical plasma properties such as temperature equilibration, spatial density evolution, electron pressure, and thermal and electrical conductivity. In this paper we report measurements of free plasma expansion in the pres...

Physical data are typically generated by experiments and computations in limited parameter regimes. When datasets generated using such disparate methods are combined into one dataset, the resulting dataset is typically sparse, with dense "islands" in a potentially high-dimensional parameter space, and predictions must be interpolated among such isl...

We present an open-source, performant, pure-python molecular dynamics (MD) suite for non-ideal plasmas. The code, Sarkas, aims to accelerate the research process by providing an MD code complete with pre- and post-processing tools. Sarkas offers the ease of use of Python while employing the Numba library to obtain execution speeds comparable to tha...

Molecular dynamical simulations are performed to investigate the evolution of unsupported shocks in a two-dimensional Yukawa solid. When a boundary of the solid moves uniformly inward, a compressional shock is generated with a propagating front. An unsupported shock forms if the moving boundary suddenly stops, and a rarefaction wave (RW) is generat...

A wide-ranging effective Boltzmann approach, originally intended for ionic transport, is applied to the computation of electronic transport coefficients without modification. Comparisons with datasets that resulted from a recent transport coefficient workshop and molecular dynamics simulations are made. While this model contains correlation informa...

The characteristics of atomic-scale mixing are determined by diffusive processes driven by gradients. One such process is interdiffusion, a process driven by density gradients. We consider the various options for formulating interdiffusion in terms of Green-Kubo autocorrelation functions and the thermodynamic factor. Through models for the direct c...

The ionic dynamic structure factor is examined to assess the relative roles of dissipation and the effective ionic interaction. Two disparate physically based models of dissipation, which can differ numerically by orders of magnitude, are used in molecular dynamics. We find a negligible impact on the amplitudes of the dynamic structure factors for...

Understanding ion transport in plasma mixtures is essential for optimizing the energy balance in high-energy-density systems. In this paper, we focus on one transport property, ion-ion temperature relaxation in a strongly coupled plasma mixture. We review the physics of temperature relaxation and derive a general temperature relaxation equation tha...

We present an open-source, performant, pure-python molecular dynamics (MD) suite for non-ideal plasmas. The code, Sarkas, aims to accelerate the research process by providing an MD code but also pre- and post-processing tools. Sarkas offers the ease of use of Python while employing the Numba library to obtain execution speeds comparable to that of...

Charged particle transport plays a critical role in the evolution of high energy-density plasmas. As high-fidelity plasma models continue to incorporate new micro-physics, understanding multi-species plasma transport becomes increasingly important. We briefly outline theoretical challenges of going beyond single-component systems and binary mixture...

In the presence of the substrate, various structural and dynamical properties of two-dimensional dusty plasma (2DDP) were investigated using Langevin dynamical simulations. This paper reviews a series of results of the structural and dynamical properties of 2DDP modified by one-dimensional periodic substrates (1DPSs) as follows. First, when the dep...

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 potentia...

New facilities such as the National Ignition Facility and the Linac Coherent Light Source have pushed the frontiers of high energy-density matter. These facilities offer unprecedented opportunities for exploring extreme states of matter, ranging from cryogenic solid-state systems to hot, dense plasmas, with applications to inertial-confinement fusi...

The head-on collision of compressional shocks in two-dimensional dusty plasmas is investigated using both molecular dynamical and Langevin simulations. Two compressional shocks are generated from the inward compressional boundaries in simulations. It is found that, during the collision of shocks, there is a generally existing time delay of shocks τ...

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 potentia...

Langevin dynamical simulations are performed to study the depinning dynamics of two-dimensional dusty plasmas on a one-dimensional periodic substrate. From the diagnostics of the sixfold coordinated particles P6 and the collective drift velocity Vx, three different states appear, which are the pinning, disordered plastic flow, and moving ordered st...

We present the results of the first Charged-Particle Transport Coefficient Code Comparison Workshop, which was held in Albuquerque, NM October 4–6, 2016. In this first workshop, scientists from eight institutions and four countries gathered to compare calculations of transport coefficients including thermal and electrical conduction, electron–ion c...

Langevin dynamical simulations are performed to study the depinning dynamics of two-dimensional dusty plasmas on a one-dimensional periodic substrate. From the diagnostics of the sixfold coordinated particles $P_6$ and the collective drift velocity $V_x$, three different states appear, which are the pinning, disordered plastic flow, and moving orde...

We have developed a concurrent heterogeneous multiscale method (HMM) framework with a microscale molecular dynamics (MD) model and a macroscale kinetic Vlasov-BGK model. The kinetic model is formulated such that BGK collision times are the closure data obtained from MD. Using the H-theorem, we develop the mathematical link between the MD and the ki...

We present the results of the first Charged-Particle Transport Coefficient Code Comparison Workshop, which was held in Albuquerque, NM October 4-6, 2016. In this first workshop, scientists from eight institutions and four countries gathered to compare calculations of transport coefficients including thermal and electrical conduction, electron-ion c...

The long-time diffusion of two-dimensional dusty plasmas on a one-dimensional periodic substrate with varying widths is investigated using Langevin dynamical simulations. When the substrate is narrow and the dust particles form a single row, the diffusion is the smallest in both directions. We find that as the substrate width gradually increases to...

Ultracold neutral plasma (UNP) experiments allow for careful control of plasma properties across Coulomb coupling regimes. Here, we examine how UNPs can be used to study heterogeneous, nonequilibrium phenomena, including nonlinear waves, transport, hydrodynamics, kinetics, stopping power, and instabilities. Through a series of molecular dynamics si...

DOI:https://doi.org/10.1103/PhysRevE.101.019902

Using molecular dynamical simulations, compressional shocks in two-dimensional (2D) dusty plasmas are quantitatively investigated under various conditions. A universal relationship between the thermal and the drift velocities after shocks is discovered in 2D Yukawa systems. Using the equation of state of 2D Yukawa liquids, and the obtained pressure...

The long-time diffusion of two-dimensional dusty plasmas on a one-dimensional periodic substrate with varied widths is investigated using Langevin dynamical simulations. When the substrate is narrow and the dust particles form a single row, the diffusion is the smallest in both directions. We find that as the substrate width gradually increases to...

The impact of collisionality and the range of the interparticle interaction on the bump-on-tail instability is examined both computationally and theoretically. Using three-dimensional, nonequilibrium molecular dynamics with a force law that varies continuously from long range (pure 1/r Coulomb limit) to short range and across coupling regimes from...

The propagation of compressional shocks in two-dimensional (2D) dusty plasmas is investigated using MD simulations under various conditions. The shock Hugoniot curves of the relationship between the shock front speed D and the mean particle speed v¯ after shocks are obtained and analytically fit to parabolic expressions. As the screening parameter...

In this paper, we present ideas that were part of the miniconference on the crossover between High Energy Density Plasmas (HEDP) and Ultracold Neutral Plasmas (UNPs) at the 60th Annual Meeting of the American Physical Society Division of Plasma Physics, November 2018. We give an overview of UNP experiments with an emphasis on measurements of the ti...

We investigate the depinning dynamics of two-dimensional dusty plasmas driven over one-dimensional periodic substrates using Langevin dynamical simulations. We find that, for a specific range of substrate strengths, as the external driving force increases from zero, there are three different states, which are the pinned, the disordered plastic flow...

DOI:https://doi.org/10.1103/PhysRevLett.123.099901

The dynamic structure factor (DSF) of the Yukawa system is here obtained with highly converged molecular dynamics (MD) over the entire liquid phase. The data provide a rigorous test of theoretical models of ion-acoustic wave-dispersion relations, the intermediate scattering function, and the high-frequency response. We compare our MD results with s...

We investigate the depinning dynamics of two-dimensional dusty plasmas (2DDP) driven over one-dimensional periodic substrates (1DPS) using Langevin dynamical simulations. We find that, for a specific range of substrate strengths, as the external driving force increases from zero, there are three different states, which are the pinned, the disordere...

Nonideal plasmas have nontrivial space and time correlations, which simultaneously impact both the excess thermodynamic quantities as well as the collision processes. However, hydrodynamics models for designing and interpreting nonideal plasma experiments, such as inertial-confinement fusion experiments, typically neglect electrodynamics, although...

Transport properties of high-energy-density plasmas are influenced by the ion collision rate. Traditionally, this rate involves the Coulomb logarithm, ln. Typical values of ln are ≈10-20 in kinetic theories where transport properties are dominated by weak-scattering events caused by long-range forces. The validity of these theories breaks down for...

Transport properties of high-energy-density plasmas are influenced by the ion collision rate. Traditionally, this rate involves the Coulomb logarithm, $\ln\Lambda$. Typical values of $\ln\Lambda$ are $\approx 10~\mbox{to}~20$ in kinetic theories where transport properties are dominated by weak-scattering events caused by long-range forces. The vali...

Theoretical and computational modeling of nonequilibrium processes in warm dense matter represents a significant challenge. The electron-ion relaxation process in warm dense hydrogen is investigated here by nonequilibrium molecular dynamics using the constrained electron force field (CEFF) method. CEFF evolves wave packets that incorporate dynamic...

Using numerical simulations, we examine the structure and diffusion of a two-dimensional dusty plasma (2DDP) in the presence of a one-dimensional periodic substrate (1DPS) as a function of increasing substrate strength. Both the pair correlation function perpendicular to the substrate modulation and the mean-squared displacement (MSD) of dust parti...

We investigate the phonon spectra of two-dimensional liquid dusty plasmas on a one-dimensional periodic substrate using numerical simulations. The propagation of the waves across the potential wells of the substrate is inhibited due to the confinement of the dust particles by the substrate minima. If the substrate wells are narrow or deep, one-dime...

Using numerical simulations, we examine the structure and diffusion of a two-dimensional dusty plasma (2DDP) in the presence of a one-dimensional periodic substrate (1DPS) as a function of increasing substrate strength. Both the pair correlation function perpendicular to the substrate modulation and the mean squared displacement (MSD) of dust parti...

Based on a suite of molecular dynamics simulations, we propose a strategy for producing non-ideal plasmas with controllable properties over a wide range of densities between those of ultracold neutral plasmas and those of solid-density plasmas. We simulated the formation of non-equilibrium plasmas from photoionized, cool gases that are spatially pr...

We investigate the phonon spectra of two-dimensional liquid dusty plasmas on a one-dimensional periodic substrate using numerical simulations. The propagation of the waves across the potential wells of the substrate is inhibited due to the confinement of the dust particles by the substrate minima. If the substrate wells are narrow or deep, one-dime...

We have extended a recently developed multispecies, multitemperature Bhatnagar-Gross-Krook model [Haack et al., J. Stat. Phys. 168, 822 (2017)], to include multiphysics capabilities that enable modeling of a wider range of physical conditions. In terms of geometry, we have extended from the spatially homogeneous setting to one spatial dimension. In...

Transport properties of two-dimensional (2D) strongly coupled dusty plasmas have been investigated in detail, but never for viscosity with a strong perpendicular magnetic field; here, we examine this scenario using Langevin dynamics simulations of 2D liquids with a binary Yukawa interparticle interaction. The shear viscosity η of 2D liquid dusty pl...

Dynamic density functional theory (DDFT) is emerging as a useful theoretical technique for modeling the dynamics of correlated systems. We extend DDFT to quantum systems for application to dense plasmas through a quantum hydrodynamics (QHD) approach. The DDFT-based QHD approach includes correlations in the the equation of state self-consistently, s...