相关论文: A first engineering principles model for dynamical…

Modeling processes are the activities of capturing and representing processes and control of their dynamic behavior. Desired features of the model include capture of relevant aspects of a real phenomenon, understandability, and completeness…

We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description of the surface reaction chemistry and the macro-scale flow…

We propose a first principle computation of the equilibrium thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting…

One-dimensional (1D) methods for simulating the common-envelope (CE) phase offer advantages over three-dimensional (3D) simulations regarding their computational speed and feasibility. We present the 1D CE method from Bronner et al. (2024),…

We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…

In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and…

Low-dimensional metal complexes are versatile materials with tunable physical and chemical properties that make these systems promising platforms for caloric applications. In this context, this work proposes a quantum Stirling cycle based…

The aim of this paper is to propose a novel methodology to deal with micro-structural boundary conditions for the analysis of granular materials. The response of the granular assembly is modelled through the discrete element method (DEM),…

We present a simulation scheme for discrete-velocity gases based on {\em local thermodynamic equilibrium}. Exploiting the kinetic nature of discrete-velocity gases, in that context, results in a natural splitting of fluxes, and the…

We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…

Since its development, Stokesian Dynamics has been a leading approach for the dynamic simulation of suspensions of particles at arbitrary concentrations with full hydrodynamic interactions. Although originally developed for the simulation…

The long-time behaviour of many dynamical systems may be effectively predicted by a low-dimensional model that describes the evolution of a reduced set of variables. We consider the question of how to equip such a low-dimensional model with…

In this paper we derive Kl\"umper-Batchelor-Pearce-Destri-de Vega type nonlinear integral equations for describing the thermodynamics in the sine-Gordon model, when a chemical potential coupled to the topological charge is also present in…

It is proposed that the mathematical models for any physical systems that are based in first principles, such as conservation laws or balance principles, have some common elements, namely, a space of kinematical states, a space of dynamical…

Combustion stabilization and enhancement of the flammability limits are mandatory objectives to improve nowadays combustion chambers. At this purpose, the use of an electric field in the flame region provides a solution which is, at the…

Systems engineering approaches use high-level models to capture the architecture and behavior of the system. However, when safety engineers conduct safety and reliability analysis, they have to create formal models, such as fault-trees,…

This paper proposes a computationally efficient simulation strategy for cold thermal energy storage (TES) systems based on phase change material (PCM). Taking as a starting point the recent design of a TES system based on PCM, designed to…

In this paper I present a first attempt for a possible description of fluids dynamics by mean of a cellular automata technique. With the use of simple and elementary rules, based on random behaviour either, the model permits to obtain the…

A multiscale model for real-time simulation of terrain dynamics is explored. To represent the dynamics on different scales the model combines the description of soil as a continuous solid, as distinct particles and as rigid multibodies. The…

The sedimentation process of granular materials exists ubiquitously in nature and many fields which involve the solid-liquid separation. This paper employs the coupled computational fluid dynamics and discrete element method (CFD-DEM) to…