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

First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…

Dynamic models, particularly rate-dependent models, have proven effective in capturing the key phenomenological features of frictional processes, whilst also possessing important mathematical properties that facilitate the design of control…

In this paper, we present a novel research software, called PEGASE, suitable for the design, validation and deployment of advanced control strategies for complex multi-domain energy systems. PEGASE especially features a highly efficient…

A numerical model is built, simulating the principles of kinetic gas theory, to predict pressures of molecules in a spherical pressure vessel; the model tracks a single particle and multiplies the force on the spherical walls by a mole of…

Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…

This paper develops a comprehensive mathematical framework for energy-based modeling of physical systems, with particular emphasis on preserving fundamental structural properties throughout the modeling and discretization process. The…

We present a multi-model simulation approach, targeted at understanding the behavior of comminution and the effect of grinding aids (GAs) in industrial cement mills. On the atomistic scale we use Molecular Dynamics (MD) simulations with…

We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to…

Since the expense of the numerical integration of large scale dynamical systems is often computationally prohibitive, model reduction methods, which approximate such systems by simpler and much lower order ones, are often employed to reduce…

This paper deals with the structural analysis problem of dynamic lumped process high-index DAE models. We consider two methods for index reduction of such models by differentiation: Pryce's method and the symbolic differential elimination…

An elastic-visco-plastic thermomechanical model for the simulation of cold forming and subsequent sintering of ceramic powders is introduced and based on micromechanical modelling of the compaction process of granulates. Micromechanics…

Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…

The forthcoming energy transition calls for a new generation of thermal power generation systems with low- or zero-emission and highly flexible operation. Dynamic modelling and simulation is a key enabling factor in this field, as…

We present a detailed derivation and testing of our approach to rescale the dynamics of mesoscale simulations of coarse-grained polymer melts (I. Y. Lyubimov et al. J. Chem. Phys. \textbf{132}, 11876, 2010). Starting from the…

Cyber-Physical Systems (CPS) produce behavior through execution on substrates coupling computation with physical processes. However, usual engineering approaches do not treat execution semantics as first-class engineering entities. Formal…

An open-source, physics-based tropical cyclone downscaling model is developed, in order to generate a large climatology of tropical cyclones. The model is composed of three primary components: (1) a random seeding process that determines…

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…

Modern modeling languages for general physical systems, such as Modelica, Amesim, or Simscape, rely on Differential Algebraic Equations (DAEs), i.e., constraints of the form f(\dot{x},x,u)=0. This drastically facilitates modeling from first…

Consider briefly the equations of fluid dynamics-they describe the enormous wealth of detail in all the interacting physical elements of a fluid flow-whereas in applications we want to deal with a description of just that which is…

We address the problem of using nonlinear models to design experiments to characterize the dynamics of cellular processes by using the approach of the Maximally Informative Next Experiment (MINE), which was introduced in [W. Dong, et al.…