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All the existing entropy stable (ES) schemes for relativistic hydrodynamics (RHD) in the literature were restricted to the ideal equation of state (EOS), which however is often a poor approximation for most relativistic flows due to its…
In this paper, we provide a detailed theoretical analysis of the numerical scheme introduced in J. Comput. Phys. 436 (2021) 110253 for the reaction kinetics of a class of chemical reaction networks that satisfies detailed balance condition.…
We present a turbulent kinetic energy (TKE) closure scheme for the stably stratified atmosphere in which the mixing lengths for momentum and heat are not parameterized in the same manner. The key difference is that, while the mixing length…
Simulating the static and dynamic properties of semidilute polymer solutions with Brownian dynamics (BD) requires the computation of a large system of polymer chains coupled to one another through excluded-volume and hydrodynamic…
A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential,…
Simulating trajectories of multi-particle systems on complex energy landscapes is a central task in molecular dynamics (MD) and drug discovery, but remains challenging at scale due to computationally expensive and long simulations. Previous…
We use the system-plus-reservoir approach to study the quantum dynamics of a bipartite continuous variable system (two generic particles). We present an extension of the traditional model of a bath of oscillators which is capable of…
Shallow water equations (SWE) are fundamental nonlinear hyperbolic PDE-based models in fluid dynamics that are essential for studying a wide range of geophysical and engineering phenomena. Therefore, stable and accurate numerical methods…
In the near future, massively parallel computing systems will be necessary to solve computation intensive applications. The key bottleneck in massively parallel implementation of numerical algorithms is the synchronization of data across…
In this paper, energy-preserving methods are formulated and studied for solving charged-particle dynamics. We first formulate the scheme of energy-preserving methods and analyze its basic properties including algebraic order and symmetry.…
A numerical scheme is proposed for the simulation of reactive settling in sequencing batch reactors (SBRs) in wastewater treatment plants. Reactive settling is the process of sedimentation of flocculated particles (biomass; activated…
In this paper we propose a new modeling framework for large eddy simulations (LES) of particle-laden turbulent flows that captures the interaction between the particle and fluid phase on both the resolved and subgrid-scales. Unlike the vast…
A new computational model is presented suitable for exploring the self-consistent production of energetic electrons during magnetic reconnection in macroscale systems. The equations are based on the recent discovery that parallel electric…
Current state-of-the-art generative models map noise to data distributions by matching flows or scores. A key limitation of these models is their inability to readily integrate available partial observations and additional priors. In…
Electronic stopping (ES) of energetic atoms is not taken care of by the interatomic potentials used in molecular dynamics (MD) simulations when simulating collision cascades. The Lindhard-Scharff (LS) formula for electronic stopping is…
The Non-Markovian Stochastic Schrodinger Equation (NMSSE) offers a promising approach for open quantum simulations, especially in large systems, owing to its low scaling complexity and suitability for parallel computing. However, its…
For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation…
Quasi-2D Coulomb systems are of fundamental importance and have attracted much attention in many areas nowadays. Their reduced symmetry gives rise to interesting collective behaviors, but also brings great challenges for particle-based…
The existence and uniqueness of a steady state for nonequilibrium systems (NESS) is a fundamental subject and a main theme of research in statistical mechanics for decades. For Gaussian systems, such as a chain of harmonic oscillators…
With the integration of renewable energy resources in power systems, managing operational flexibility and reliability while minimizing operational costs has become increasingly challenging. Battery energy storage system (BESS) offers a…