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Many popular methods for the calculation of chemical potentials rely on the insertion of test particles into the target system. In the case of liquids and liquid mixtures, this procedure increases in difficulty upon increasing density or…
The black oil model is widely used to describe multiphase porous media flow in the petroleum industry. The fully implicit method features strong stability and weak constraints on time step-sizes; hence, commonly used in the current…
The development of cost-effective highperformance parallel computing on multi-processor supercomputers makes it attractive to port excessively time consuming simulation software from personal computers (PC) to super computes. The power…
This paper is about partitioning in parallel and distributed simulation. That means decomposing the simulation model into a numberof components and to properly allocate them on the execution units. An adaptive solution based on…
High-Performance Computing (HPC) systems provide input/output (IO) performance growing relatively slowly compared to peak computational performance and have limited storage capacity. Computational Fluid Dynamics (CFD) applications aiming to…
Polymer flooding is a mature enhanced oil recovery technique that has been successfully applied in many field projects. By injecting polymer into a reservoir, the viscosity of water is increased, and the efficiency of water flooding is…
Inexact Newton Methods are widely used to solve systems of nonlinear equations. The convergence of these methods is controlled by the relative linear tolerance, $\eta_\nu$, that is also called the forcing term. A very small $\eta_\nu$ may…
For the purposes of electric circuit simulation, we consider an iterative simulation model based on solving systems of linear equations by Gauss-Jordan elimination (GJE) for individual moments in time. To accelerate the simulation, we…
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…
We propose a numerical methodology for the simultaneous numerical simulation of four states of matter; gas, liquid, elastoplastic solids and plasma. The distinct, interacting physical processes are described by a combination of…
Decoupling approach presents a novel solution/alternative to the highly time-consuming fluid-thermal-structural simulation procedures when thermal effects and resultant displacements on machine tools are analyzed. Using high dimensional…
Simulating reactive dissolution of solid minerals in porous media has many subsurface applications, including carbon capture and storage (CCS), geothermal systems and oil & gas recovery. As traditional direct numerical simulators are…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
We compare different Poisson solvers within the context of an electrostatic Vlasov-Poisson system. These schemes are implemented as part of the IPPL (Independent Parallel Particle Layer) library (Frey et al., 2024), which provides…
Numerical simulation of continuous variable quantum state preparation is a necessary tool for optimization of existing quantum information processing protocols. A powerful instrument for such simulation is the numerical computation in the…
A novel multiscale numerical method is developed to accelerate direct simulation Monte Carlo (DSMC) simulations for polyatomic gases with internal energy. This approach applies the general synthetic iterative scheme to stochastic…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
The theory of inertial manifolds (IM) is used to develop reduced-order models of turbulent combustion. In this approach, the dynamics of the system are tracked in a low-dimensional manifold determined in-situ without invoking laminar flame…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…