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In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and Ladd[J. Chem. Phys. 81,3188 (1984)]. In order to show its…
This study proposes deterministic and stochastic energy-aware hybrid models that should enable simulations of idealized and primitive-equations Geophysical Fluid Dynamics (GFD) models at low resolutions without compromising on quality…
The solvation free energy (SFE) of molecules and ions is a fundamental property governing their solvation behavior and solubility. Molecular simulations offer a route to compute SFEs using alchemical free energy methods, such as…
An understanding of the hydrodynamics of multiphase processes is essential for their design and operation. Multiphase computational fluid dynamics (CFD) simulations enable researchers to gain insight which is inaccessible experimentally.…
We explore the application of the reference map technique, originally developed for the Eulerian simulation of solid mechanics, in Lagrangian kinematics of fluid flows. Unlike traditional methods based on explicit particle tracking, the…
A framework is developed based on different uncertainty quantification (UQ) techniques in order to assess validation and verification (V&V) metrics in computational physics problems, in general, and computational fluid dynamics (CFD), in…
We develop a unified continuum modeling framework for viscous fluids and hyperelastic solids using the Gibbs free energy as the thermodynamic potential. This framework naturally leads to a pressure primitive variable formulation for the…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…
Our work is motivated by the analysis of ash plume dynamics, arising in the study of volcanic eruptions. Such phenomena are characterized by large Reynolds number (exceeding $10^7$) and a large number of polydispersed particles~[1]. Thus,…
Taking advantage of the advances in generative deep learning, particularly normalizing flow, a framework, called Boltzmann Generator, has recently been proposed for the purpose of generating equilibrium atomic configurations from the…
Uncertainty quantification (UQ) is crucial in computational fluid dynamics to assess the reliability and robustness of simulations, given the uncertainties in input parameters. OpenLB is an open-source lattice Boltzmann method library…
We present an energy-stable scheme for numerically approximating the governing equations for incompressible two-phase flows with different densities and dynamic viscosities for the two fluids. The proposed scheme employs a scalar-valued…
Numerical simulation of multiphase flow in porous media is essential for many geoscience applications. Machine learning models trained with numerical simulation data can provide a faster alternative to traditional simulators. Here we…
We use Wegner's flow equation method to investigate the infinite-$U$ periodic Anderson model. We show that this method poses a new approach to the description of heavy fermion behaviour. Within this scheme we derive an effective Hamiltonian…
Fluid-solid interfacial free energy (IFE) is a fundamental parameter influencing wetting behaviors, which play a crucial role across a broad range of industrial applications. Obtaining reliable data for fluid-solid IFE remains challenging…
Sensitivity analysis (SA) and uncertainty quantification (UQ) are used to assess and improve engineering models. In this study, various methods of SA and UQ are described and applied in theoretical and practical examples for use in energy…
Solving flow through porous media is a crucial step in the topology optimisation of cold plates, a key component in modern thermal management. Traditional computational fluid dynamics (CFD) methods, while accurate, are often prohibitively…
In the present study, a consistent and conservative Phase-Field model is developed to study thermo-gas-liquid-solid flows with liquid-solid phase change. The proposed model is derived with the help of the consistency conditions and exactly…