Related papers: A Reactive Molecular Dynamics Model for Uranium/Hy…
Chain-mapping techniques in combination with the time-dependent density matrix renormalization group are a powerful tool for the simulation of open-system quantum dynamics. For finite-temperature environments, however, this approach suffers…
This paper introduces a new platform to accelerate the modeling of complex aerothermochemical interactions in new turbomachines, turbo-reactors, to decarbonise chemical processes. While previous work has aerothermally demonstrated the…
In this thesis, we develop multiscale models for particle simulations in population dynamics. These models are characterised by prescribing particle motion on two spatial scales: microscopic and macroscopic. At the microscopic level, each…
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…
Aims. We probe the effect of turbulent diffusion on the chemistry at the interface between a cold neutral medium (CNM) cloudlet and the warm neutral medium (WNM). Methods. We perform moving grid, multifluid, 1D, hydrodynamical simulations…
Two actinide isotopes, $^{241}$Am and $^{244}$Cm, produced and chemically purified by the HFIR/REDC complex at ORNL are candidates for target materials of heavy-ion fusion reaction experiments for the synthesis of new superheavy elements…
Heavy quarkonium continues to play a central role in the study of nuclear matter under extremes of temperature and density in relativistic heavy-ion collisions. In this talk I report on recent developments in the theoretical description of…
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…
Low-energy nuclear fusion reactions have been described using a dynamical coupled-channels density matrix method, based on the theory of open quantum systems. For the first time, this has been combined with an energy projection method,…
Since hydrogen has many advantages (e.g., free pollution, extensive sources, convenient storage and transportation), hydrogen-based multi-energy systems (HMESs) have received wide attention. However, existing works on the optimal operation…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
In order to describe heavy-ion fusion reactions around the Coulomb barrier with an actinide target nucleus, we propose a model which combines the coupled-channels approach and a fluctuation-dissipation model for dynamical calculations. This…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…
We study the identified particle ratios produced at mid-rapidity in heavy ion collisions, along with their correlations with the collision energy. We employ our earlier proposed Unified Statistical Thermal Freeze-out Model (USTFM), which…
We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear…
In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We…
Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…
In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here we reveal their potential as quantum…