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We perform numerical simulations of particle acceleration in relativistic, self-driven turbulent magnetic reconnection using the MHD-PIC method. We systematically investigate the dependence of the non-thermal particle spectral exponent on…
Construction robots have gained significant traction in recent years in research and development. However, the application of industrial robots has unique challenges. Dynamic environments, domain-specific tasks, and complex localization and…
Mean-field Ring Polymer Molecular Dynamics (MF-RPMD) offers a computationally efficient method for the simulation of reaction rates in multi-level systems. Previous work has established that, to model a nonadiabatic state-to-state reaction…
In astrophysics, solving complex chemical reaction networks is essential but computationally demanding due to the high dimensionality and stiffness of the ODE systems. Traditional approaches for reducing computational load are often…
We develop an on-the-fly reduced-order model (ROM) integrated with a flow simulation, gradually replacing a corresponding full-order model (FOM) of a physics solver. Unlike offline methods requiring a separate FOM-only simulation prior to…
A key step in interpreting gas-phase ion mobility coupled with mass spectrometry (IM-MS) data for unknown structure prediction involves identifying the most favorable protonated structure. In the gas phase, the site of protonation is…
High-intensity laser plasma interactions create complex computational problems because they involve both fluid and kinetic regimes, which need models that maintain physical precision while keeping computational speed. The research…
We present a new method for formulating closures that learn from kinetic simulation data. We apply this method to phase mixing in a simple gyrokinetic turbulent system - temperature gradient driven turbulence in an unsheared slab. The…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
Plasmas with varying collisionalities occur in many applications, such as tokamak edge regions, where the flows are characterized by significant variations in density and temperature. While a kinetic model is necessary for…
Models of reaction chemistry based on the stochastic simulation algorithm (SSA) have become a crucial tool for simulating complicated biological reaction networks due to their ability to handle extremely complicated reaction networks and to…
Comprehension of metabolic pathways is considerably enhanced by metabolic flux analysis (MFA-ILE) in isotope labeling experiments. The balance equations are given by hundreds of algebraic (stationary MFA) or ordinary differential equations…
A new upscaling procedure that provides 1D representations of 2D mixing-limited reactive transport systems is developed and applied. A key complication with upscaled models in this setting is that the procedure must differentiate between…
The ring polymer molecular dynamics (RPMD) rate theory is an efficient and accurate method for estimating rate coefficients of chemical reactions affected by nuclear quantum effects. The commonly used RPMD treatment of gas-phase bimolecular…
Simultaneous Localization and Mapping (SLAM) estimates agents' trajectories and constructs maps, and localization is a fundamental kernel in autonomous machines at all computing scales, from drones, AR, VR to self-driving cars. In this…
The photon flux resulting from high-energy electron beam interactions with high field systems, such as in the upcoming FACET-II experiments at SLAC National Accelerator Laboratory, may give deep insight into the electron beam's underlying…
Accurate and efficient plasma models are essential to understand and control experimental devices. Existing magnetohydrodynamic or kinetic models are nonlinear, computationally intensive, and can be difficult to interpret, while often only…
We present a new efficient method to compute Uehling-Uhlenbeck collision integral for all two-particle interactions in relativistic plasma with drastic improvement in computation time with respect to existing methods. Plasma is assumed…
We present an extensive set of surface and chemisorption energies calculated using state of the art many-body perturbation theory. In the first part of the paper we consider ten surface reactions in the low coverage regime where…
The most general nonuniform reaction-diffusion models on a one-dimensional lattice with boundaries, for which the time evolution equations of corre- lation functions are closed, are considered. A transfer matrix method is used to find the…