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At least 55 records · Page 3

Generative Ensemble Regression: Learning Particle Dynamics from Observations of Ensembles with Physics-informed Deep Generative Models

Here, we propose a new method for inferring the governing stochastic ordinary differential equations (SODEs) by observing particle ensembles at discrete and sparse time instants, i.e., multiple “snapshots.” Particle coordinates at a single time instant, possibly noisy or truncated, are recorded in each snapshot but are unpaired across the snapshots. By training a physics-informed generative model that generates “fake” sample paths, we aim to fit the observed particle ensemble distributions with a curve in the probability measure space, which is induced from the inferred particle dynamics. We employ different metrics to quantify the differences between distributions, e.g., the sliced Wasserstein distances and the adversarial losses in generative adversarial networks. We refer to this method as generative “ensemble-regression” (GER), in analogy to the classic “point-regression,” where we infer the dynamics by performing regression in the Euclidean space. We illustrate the GER by learning the drift and diffusion terms of particle ensembles governed by SODEs with Brownian motions and Lévy processes up to 100 dimensions. We also discuss how to treat cases with noisy or truncated observations. Apart from systems consisting of independent particles, we also tackle nonlocal interacting particle systems with unknown interaction potential parameters by constructing a physics-informed loss function. Finally, we investigate scenarios of paired observations and discuss how to reduce the dimensionality in such cases by proving a convergence theorem that provides theoretical support.

97 MATHEMATICS AND COMPUTING↗

GPU-accelerated red blood cells simulations with transport dissipative particle dynamics

Mesoscopic numerical simulations provide a unique approach for the quantification of the chemical influences on red blood cell functionalities. The transport Dissipative Particle Dynamics (tDPD) method can lead to such effective multiscale simulations due to its ability to simultaneously capture mesoscopic advection, diffusion, and reaction. In this paper, we present a GPU-accelerated red blood cell simulation package based on a tDPD adaptation of our red blood cell model, which can correctly recover the cell membrane viscosity, elasticity, bending stiffness, and cross-membrane chemical transport. The package essentially processes all computational workloads in parallel by GPU, and it incorporates multi-stream scheduling and non-blocking MPI communications to improve inter-node scalability. Our code is validated for accuracy and compared against the CPU counterpart for speed. Strong scaling and weak scaling are also presented to characterize scalability. We observe a speedup of on one GPU over all cores within a single node, and a weak scaling efficiency of across nodes. The program enables quick-turnaround and high-throughput numerical simulations for investigating chemical-driven red blood cell phenomena and disorders.

Computer Science↗

Particle dynamics in the spatial afterglow of flowing dusty plasmas

Final technical report for project Department of Energy - DE-SC0022242. The overarching hypothesis of this project was that the particle dynamics in the afterglow of dusty plasmas are determined by the interplay of the transient plasma properties and the material properties of dust particles. By combining experiments and modeling in an approach fundamentally different from prior research, this project investigated correlations between material properties and basic dust charging and decharging mechanisms.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Design and Preparation of a Particle Dynamics Space Flight Experiment, SHIVA

ABSTRACT This paper describes the flight experiment, supporting ground science, and the design rationale for project SHIVA (Spaceflight Holography Investigation in a Virtual Apparatus). SHIVA is a fundamental study of particle dynamics in fluids in microgravity. Gravity often dominates the equations of motion of a particle in a fluid, so microgravity provides an ideal environment to study the other forces, such as the pressure and viscous drag and especially the Basset history force. We have developed diagnostic recording methods using holography to save all of the particle field optical characteristics, essentially allowing the experiment to be transferred from space back to earth in what we call the "virtual apparatus" for on-earth microgravity experimentation. We can quantify precisely the three-dimensional motion of sets of particles, allowing us to test and apply new analytical solutions developed by members of the team as reported in the 2001 Conference (Banff, Canada). In addition to employing microgravity to augment the fundamental study of these forces, the resulting data will allow us to quantify and understand the ISS environment with great accuracy. This paper shows how we used both experiment and theory to identify and resolve critical issues and produce an optimal the study. We examined the response of particles of specific gravity from 0.1 to 20, with radii from 0.2 to 2mm. to fluid oscillation at frequencies up to 80 Hz with amplitudes up to 200 microns. To observe some of the interesting effects predicted by the new solutions requires the precise location of the position of a particle in three dimensions. To this end we have developed digital holography algorithms that enable particle position location to a small fraction of a pixel in a CCD array. The spaceflight system will record holograms both on film and electronically. The electronic holograms can be downlinked providing real time data, essentially acting like a remote window into the ISS experimental chamber. Ground experiments have provided input to a flight system design that can meet the requirements for a successful experiment on ISS. Moreover the ground experiments have provided a definitive, quantitative observation of the Basset History force over a wide range of conditions. Results of the ground experiments, the flight experiment design, preliminary flight hardware design, and data analysis procedures are reported.

Trolinger, James↗

Driven probe particle dynamics in a bubble and pattern forming system

We numerically examine the dynamics of a probe particle driven at a constant force through an assembly of particles with competing long-range repulsion and short-range attraction that forms a bubble or stripe state. In the bubble regime, we identify several distinct types of motion, including an elastic or pinned regime where the probe particle remains inside a bubble and drags all other bubbles with it. There is also a plastic bubble phase where the bubble in which the probe particle is trapped is able to move past the adjacent bubbles. At larger drives, there is a breakthrough regime where the probe particle jumps from bubble to bubble and, in some cases, can induce correlated rotations or plastic rearrangements of the particles within the bubbles. At the highest drives, the probe particle moves sufficiently rapidly that the background particles undergo only small distortions. The distinctive dynamic flow states and the transitions between them are accompanied by signatures in the effective drag on the driven particle, jumps in the velocity–force curves, and changes in the time-dependent velocity fluctuations. We map the dynamic phase diagram for this system for varied interaction lengths, bubble sizes, and densities.

36 MATERIALS SCIENCE↗

Dissipative particle dynamics of diffusion-NMR requires high Schmidt-numbers

We present an efficient mesoscale model to simulate the diffusion measurement with nuclear magnetic resonance (NMR). On the level of mesoscopic thermal motion of fluid particles, we couple the Bloch equations with dissipative particle dynamics (DPD). Thereby we establish a physically consistent scaling relation between the diffusion constant measured for DPD-particles and the diffusion constant of a real fluid. The latter is based on a splitting into a centre-of-mass contribution represented by DPD, and an internal contribution which is not resolved in the DPD-level of description. As a consequence, simulating the centre-of-mass contribution with DPD requires high Schmidt numbers. After a verification for fundamental pulse sequences, we apply the NMR-DPD method to NMR diffusion measurements of anisotropic fluids, and of fluids restricted by walls of microfluidic channels. For the latter, the free diffusion and the localisation regime are considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Effect of Electron Lens as Landau Damping Device on Single Particle Dynamics in HL-LHC

An electron lens can serve as an effective mechanism for suppressing coherent instabilities in high intensity storage rings through nonlinear amplitude dependent betatron tune shift. However, the addition of a strong localized nonlinear focusing element to the accelerator lattice may lead to undesired effects in particle dynamics. We evaluate the effect of a Gaussian electron lens on single particle motion in HL-LHC using numerical tracking simulations, and compare the results to the case when an equal tune spread is generated by conventional octupole magnets.

43 PARTICLE ACCELERATORS↗

Large eddy simulation of a pressurized reactive fluid–particle system: single-particle dynamics analysis

Pressurized oxy-combustion (POC) is a promising candidate to reduce carbon emissions in power generation. Designing an effective burner plays a vital role in developing new combustion technologies. Because of the high pressure, the volume fraction of particles in a pressurized oxy-combustor could be higher than that in the conventional combustor, therefore, the particle dynamics in the pressurized vessel need to be evaluated accordingly. The present computational work is to predict the influence of the particle size and particle injection location on the particle trajectory. The Stokes number based on turbulence fluctuation, St, is adopted to evaluate the impact of the gas phase on the particulate phase. A large eddy simulation (LES) with the environment pressure of 15 bar and the thermal input of the fuel particle of 100 kWth has been performed by means of the commercial CFD package. It is shown that that in this pressurized environment St << 1 for the 25 µm particles, St ~ 1 for the 100 µm particles, while for the particles exceeding 200 µm St >> 1. The trajectories of the sampling particles from the LES results support this conclusion: the particles less than 100 µm tend to be uniformly distributed in the space while the particles exceeding 200 µm tend to concentrate in the combustor.

Li, Lei↗

Particle dynamics and gamma-ray emission in the magnetospheres of neutron stars with accretion disks

Whether the existence of cold accretion disks around isolated, magnetized neutron stars might result in a distinct observational signature due to the Compton drag interaction between the electrostatically accelerated changes and the thermal radiation emitted by these disks. The particle dynamics resulting from the combined effects of electrostatic acceleration and the Compton drag interaction are determined. In the course of their deceleration, the charged particles boost the thermal disk radiation to gamma-ray energies, which may result in a significant spectral component. Cold disks are too underluminous to significantly retard the flow, and if such disks are present in pulsars, only a small fraction of the particle energy is transferred to the radiation field. The results also indicate that steady, unidirectional particle acceleration is unlikely to be the mechanism operating in gamma-ray burst sources.

Melia, Fulvio↗

Real-time visualization of dynamic particle contact failures

Granular materials are widely used to resist impact and blast. Under these dynamic loadings, the constituent particles in the granular system fracture. To study the fracture mechanisms in brittle particles under dynamic compressive loading, a high speed X-ray phase contrast imaging setup was synchronized with a Kolsky bar apparatus. Controlled compressive loading was applied on two contacting particles using the Kolsky bar apparatus and fracture process was captured using the high speed X-ray imaging setup. Five different particles were investigated: soda-lime glass, polycrystalline silica (silicon dioxide), polycrystalline silicon, barium titanate glass, and yttrium stabilized zirconia. For both soda lime glass and polycrystalline silica particles, one of the particles fragmented explosively, thus breaking into many small pieces. For Silicon and barium titanate glass particles, a finite number of cracks were observed in one of the particles causing it to fracture. For yttrium stabilized zirconia particles, a single meridonial crack developed in one of the particles, breaking it into two parts.

36 MATERIALS SCIENCE↗

Optimal Iteration and its Application to Some Problems in Aerosol Science and Particle Dynamics

Iteration is a common technique for finding the solutions to an equation. It is easy to code, straightforward to apply, readily comprehensible, and can be run indefinitely until a given accuracy is attained. However, for a given equation there are multiple iteration schemes that can be employed, with different convergence rates, and there is no obvious way to determine a priori which is best. In this work, the convergence rates of different approaches to simple iteration schemes are analyzed and the new technique of optimal iteration, which determines the scheme that maximizes the convergence rate, is introduced and illustrated by its application to several common problems in aerosol and particle dynamics. The first application is determination of the mobility diameter of an aerosol particle from the measured mobility, which is complicated by the nonlinearity of the Cunningham correction. This same equation occurs in the determination of the diameter of multiply-charged particles with the same mobility diameter as singly-charged particles. The next application is determination of the aerodynamic diameter from the mobility diameter for situations in which the Cunningham correction must be taken into account. The final two applications are determination of the terminal velocity from the diameter, and of the diameter from the terminal velocity, for particles sufficiently large that Stokes’ Law does not apply. The technique is easy to apply and can be employed in a number of situations.

54 ENVIRONMENTAL SCIENCES↗

Single-particle dynamics of microbunching

The mechanism of steady-state microbunching (SSMB) has been proposed [D. F. Ratner and A. W. Chao, Phys. Rev. Lett. 105, 154801 (2010)] to generate high-power coherent radiation at a high repetition rate or in continuous-wave mode using electron storage rings. In this paper, the related single-particle dynamics are theoretically and numerically studied, and important results are presented. The investigated effects are longitudinal quantum radiation excitation, nonlinear momentum compaction, and linear and nonlinear coupling of the transverse and longitudinal motion. Although this analysis is oriented toward SSMB, some of the analyzed effects are also crucial in cases such as coherent harmonic generation, bunch slicing, bunch compression, free-electron laser beam transport lines, and quasi-isochronous rings, which involve precise longitudinal phase-space manipulations.

43 PARTICLE ACCELERATORS↗

Modeling hyperbranched polymer formation via ATRP using dissipative particle dynamics

Hyperbranched polymers (HBPs) offer distinguishing, advantageous properties that arise from their distinctive complex topology. One of the effective approaches to the synthesis of hyperbranched structures involves the use of a branching initiator (inibramer) that is activated only after incorporation into a polymer chain. There remain, however, challenges in determining and characterizing the structures of the synthesized HBPs. Dissipative particle dynamics (DPD) was used to probe the effects of inibramer concentration, solvent concentration, and inibramer reactivity on the kinetics, molecular weight, and dispersity of HBPs. Additionally, DPD allows for direct observation of branched structures, which was not possible in previously reported Monte Carlo type simulations. It was found that higher inibramer concentrations led to faster monomer consumption while forming more dendritic structures with fewer defects. Additionally, high dispersities characteristic of HBP systems were found to originate from asymmetric propagation rates between inibramer-inibramer and inibramer-monomer reactions.

Biswas, Santidan↗

Characterization of partial wetting by CMAS droplets using multiphase many-body dissipative particle dynamics and data-driven discovery based on PINNs

The molten sand that is a mixture of calcia, magnesia, alumina and silicate, known as CMAS, is characterized by its high viscosity, density and surface tension. The unique properties of CMAS make it a challenging material to deal with in high-temperature applications, requiring innovative solutions and materials to prevent its buildup and damage to critical equipment. Here, we use multiphase many-body dissipative particle dynamics simulations to study the wetting dynamics of highly viscous molten CMAS droplets. The simulations are performed in three dimensions, with varying initial droplet sizes and equilibrium contact angles. We propose a parametric ordinary differential equation (ODE) that captures the spreading radius behaviour of the CMAS droplets. The ODE parameters are then identified based on the physics-informed neural network (PINN) framework. Subsequently, the closed-form dependency of parameter values found by the PINN on the initial radii and contact angles are given using symbolic regression. Finally, we employ Bayesian PINNs (B-PINNs) to assess and quantify the uncertainty associated with the discovered parameters. In brief, this study provides insight into spreading dynamics of CMAS droplets by fusing simple parametric ODE modelling and state-of-the-art machine-learning techniques.

Mechanics↗

Intermediate scattering functions of a rigid body monoclonal antibody protein in solution studied by dissipative particle dynamic simulation

In the past decade, there was increased research interest in studying internal motions of flexible proteins in solution using Neutron Spin Echo (NSE) as NSE can simultaneously probe the dynamics at the length and time scales comparable to protein domain motions. However, the collective intermediate scattering function (ISF) measured by NSE has the contributions from translational, rotational, and internal motions, which are rather complicated to be separated. Widely used NSE theories to interpret experimental data usually assume that the translational and rotational motions of a rigid particle are decoupled and independent to each other. To evaluate the accuracy of this approximation for monoclonal antibody (mAb) proteins in solution, dissipative particle dynamic computer simulation is used here to simulate a rigid-body mAb for up to about 200 ns. The total ISF together with the ISFs due to only the translational and rotational motions as well as their corresponding effective diffusion coefficients is calculated. The aforementioned approximation introduces appreciable errors to the calculated effective diffusion coefficients and the ISFs. For the effective diffusion coefficient, the error introduced by this approximation can be as large as about 10% even though the overall agreement is considered reasonable. Thus, we need to be cautious when interpreting the data with a small signal change. In addition, the accuracy of the calculated ISFs due to the finite computer simulation time is also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Manipulating molecular order in nematic liquid crystal capillary bridges via surfactant adsorption: guiding principles from dissipative particle dynamics simulations

The ability of liquid crystals (LCs) to change orientational order is used in applications, ranging from sensors to displays. The aim of this work is to computationally investigate how surfactant adsorption on cylindrical LC bridges can be used to control such orientational order. Building from classical fundamental lessons, understanding the ordering of mesogens along a preferred axis with the help of molecular modelling contributes to investigations of systems that could be a platform for LC-based sensing applications. The coarse-grained dissipative particle dynamics (DPD) simulation method is implemented here, because it allows us to quantify the effect of molecular features on the properties of meso-scopic systems containing LC bridges, an aqueous solvent, and surfactants at various concentrations. Three surfactant types are modelled with short, medium, and long tail lengths, respectively. All surfactants adsorb at the LC–water interface. It is found that the length of the surfactant hydrophobic tail determines the effectiveness by which the LC order is affected. Short tails are not as effective as long ones. Surfactants with long tails affect the LC order, but, in agreement with experiments, predominantly only within a short distance from the LC–water interface. For these surfactants, the surface density at the LC–water interface is an important knob that can be used to control the order of the LCs. As the effective LC–surfactant interactions change, so does the distribution of the surfactants at the interface. Consistent with theoretical expectations, the results presented here elucidate the effect of molecular features on the anchoring mechanism between surfactants and mesogens within cylindrical bridges dispersed in aqueous systems and could be helpful for designing novel surface-active compounds in the development of advanced sensing devices based on LCs.

74 ATOMIC AND MOLECULAR PHYSICS↗

Size-Dependent Particle Dynamics in Entangled Polymer Nanocomposites

Polymer-grafted nanoparticles with diameter d homogeneously dispersed in entangled polymer melts with varying random coil radius R0, but fixed entanglement mesh size ae, are used to study particle motions in entangled polymers. We focus on materials in the transition region between the continuum regime (d > R0), where the classical Stokes-Einstein (S-E) equation is known to describe polymer drag on particles, and the non-continuum regime (d < ae), in which several recent studies report faster diffusion of particles than expected from continuum S-E analysis, based on the bulk polymer viscosity. Specifically, we consider dynamics of particles with sizes d ≥ ae in entangled polymers with varying molecular weight Mw in order to investigate how the transition from non-continuum to continuum dynamics occur. We take advantage of favorable enthalpic interactions between SiO2 nanoparticles tethered with PEO molecules and entangled PMMA host polymers to create model nanoparticle-polymer composites, in which spherical nanoparticles are uniformly dispersed in entangled polymers. Investigation of the particle dynamics via X-ray photon correlation spectroscopy measurements reveal a transition from fast to slow particle motion as the PMMA molecular weight is increased beyond the entanglement threshold, with a much weaker Mw dependence for Mw>Me than expected from S-E analysis based on bulk viscosity of entangled PMMA melts. We rationalize these observations using a simple force balance analysis around particles and find that nanoparticle motion in entangled melts can be described using a variant of the S-E analysis in which motion of particles is assumed to only disturb sub-chain entangled host segments with sizes comparable to the particle diameter.

Mangal, Rahul↗