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Particle beams are important tools for probing atomic and molecular interactions. Here we demonstrate that particle beams also offer a unique opportunity to investigate interactions in macroscopic systems, such as granular media. Motivated…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
A novel jet-stirred reactor was designed to study combustion processes at low Damk\"ohler number (Da, ratio of residence time to chemical time), i.e. chemical kinetics. In this new design, multiple impinging turbulent jets are used to stir…
Monte Carlo simulations are a powerful tool to investigate the thermodynamic properties of atomic systems. In practice however, sampling of the complete configuration space is often hindered by high energy barriers between different regions…
The fracture of materials is a catastrophic phenomenon of considerable technological and scientific importance. Here, we analysed experiments designed for industrial applications in order to test the concept that, in heterogeneous materials…
The Liquid Argon Time Projection Chamber (LArTPC) technology is widely used in high energy physics experiments, including the upcoming Deep Underground Neutrino Experiment (DUNE). Accurately simulating LArTPC detector responses is essential…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
Time evolution of a "little bang" created in heavy ion collisions can be divided into two phases, the pre-equilibrium and hydrodynamic. At what moment the evolution becomes hydrodynamic and is there any universality in the hydrodynamic…
This paper describes the design and implementation of our new multi-group, multi-dimensional radiation hydrodynamics (RHD) code Fornax and provides a suite of code tests to validate its application in a wide range of physical regimes.…
We present a study using molecular dynamics simulations based on the Fermi-Jagla potential model, which is the continuous version of the mono-atomic core-softened Jagla model [J. Y. Abraham, S. V. Buldyrev, and N. Giovambattista, J. Phys.…
We discuss the use of the hydrodynamic model for the description of the evolution of dense matter formed in ultrarelativistic heavy-ion collisions. The collective flow observed in heavy-ion collisions at the BNL Relativistic Heavy Ion…
We consider adapting a canonical computer model calibration apparatus, involving coupled Gaussian process (GP) emulators, to a computer experiment simulating radiative shock hydrodynamics that is orders of magnitude larger than what can…
Scientific foundation models hold great promise for advancing nuclear and particle physics by improving analysis precision and accelerating discovery. Yet, progress in this field is often limited by the lack of openly available large scale…
Many astrophysical explosions, such as type Ia supernovae, classical novae, and X-ray bursts, are dominated by thermonuclear runaway. To model these processes accurately, one must evolve nuclear reactions concurrently with hydrodynamics. We…
The history and advances of neutronics calculations at Los Alamos during the Manhattan Project through the present is reviewed. We briefly summarize early simpler, and more approximate neutronics methods. We then motivate the need to better…
In this work, we provide a computational methodological framework using the single-atom systems as an example material class for ammonia synthesis that is robust towards parameter selection. Applying this to Pt$_1$/g-C$_3$N$_4$,…
The dependencies of charged particle pseudorapidity density and transverse energy pseudorapidity density at midrapidity on the collision energy and on the number of nucleon participants, or centrality, measured in nucleus-nucleus collisions…
Chemically reacting flows are common in engineering, such as hypersonic flow, combustion, explosions, manufacturing processes and environmental assessments. For combustion, the number of reactions can be significant (over 100) and due to…
Understanding the process of primary and secondary atomization in liquid jets is crucial in describing spray distribution and droplet geometry for industrial applications and is essential in the development of physics-based low-fidelity…