Related papers: A first engineering principles model for dynamical…

We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…

We analyze a quantum heat engine described by the full Dicke model. The system exhibit quantum phase transitions under certain conditions. We consider the system performing a Stirling thermodynamic cycle. We obtain an enhancement of…

Development of algorithms and growth of computational resources in the past decades have enabled simulations of sediment transport processes with unprecedented fidelities. The Computational Fluid Dynamics--Discrete Element Method (CFD--DEM)…

This article describes the software engineering framework and computation performance of a global climate system model which helps the user to understand the step-by-step technical to DIY(do it yourself) a climate model by your own. The…

Piezoelectric appliances have become hugely important in the past century and computer simulations play an essential part in the modern design process thereof. While much work has been invested into the practical simulation of piezoelectric…

Complex industrial processes such as the drying of combustible biomass can be modeled with computational fluid dynamics simulations. Due to their complexity, it is not straightforward to use these models for the analysis of system…

In this paper, the inherent gradient flow structures of thermo-poro-visco-elastic processes in porous media are examined for the first time. In the first part, a modelling framework is introduced aiming for describing such processes as…

We present a computationally efficient general first-principles based method for spin-lattice simulations for solids. Our method is based on a combination of atomistic spin dynamics and molecular dynamics, expressed through a spin-lattice…

We present and analyze a new derivation of the meso-level behavior of a discrete microscopic model of heat transfer. This construction is based on the principle of dynamic consistency. Our work reproduces and corrects, when needed, all the…

In this letter, we describe and develop edge-based and node-based formulations for combined-cycle units (CCUs) with different levels of accuracy in respecting physical restrictions of each turbine, from no restriction requirement of each…

First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…

Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we…

A simplified model for a planet's atmosphere as an open two-dimensional Chern-Simons system is presented. The dynamical variables describe an ideal gas by its velocity, mass density, temperature and pressure. Radiation exchange, diffusion…

Many-mode interacting Bose gases (1D,2D,3D) are simulated from first principles. The model uses a second-quantized Hamiltonian with two-particle interactions (possibly ranged), external potential, and interactions with an environment, with…

Designing civil structures such as bridges, dams or buildings is a complex task requiring many synergies from several experts. Each is responsible for different parts of the process. This is often done in a sequential manner, e.g. the…

Modeling buildings' heat dynamics is a complex process which depends on various factors including weather, building thermal capacity, insulation preservation, and residents' behavior. Gray-box models offer a causal inference of those…

In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…

In this paper, we systematically review mathematical models, theories and numerical methods for ground states and dynamics of spinor Bose-Einstein condensates (BECs) based on the coupled Gross-Pitaevskii equations (GPEs). We start with a…

Many applications of computational fluid dynamics require multiple simulations of a flow under different input conditions. In this paper, a numerical algorithm is developed to efficiently determine a set of such simulations in which the…

The demands placed on computational resources by the simulation requirements of high energy physics experiments motivate the development of novel simulation tools. Machine learning based generative models offer a solution that is both fast…