Related papers: Scale-Bridging Model Development for Coal Particle…

The accuracy obtained with CFD and process simulations of flotation critically depends on the quality and robustness of the underlying models for the non-resolved sub-processes. An important issue in flotation is the collision between…

Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…

Considering turbulence is crucial to understanding clouds. However, covering all scales involved in the turbulent mixing of clouds with their environment is computationally challenging, urging the development of simpler models to represent…

Current physics models used to interpret experimental measurements of particle beams require either simplifying assumptions to be made in order to ensure analytical tractability, or black box optimization methods to perform model based…

Simulations of collisions of fundamental particles on a quantum computer are expected to have an exponential advantage over classical methods and promise to enhance searches for new physics. Furthermore, scattering in scalar field theory…

Subsurface storage of CO2 is predicted to rise exponentially in response to the increasing levels of CO2 in the atmosphere. Large-scale CO2 injections into the subsurface require understanding of the potential for fluid flow through faults…

There are problems with defining the thermodynamic limit of systems with long-range interactions; as a result, the thermodynamic behavior of these types of systems is anomalous. In the present work, we review some concepts from both…

We develop here a simple yet versatile model for nuclear fragmentation in heavy ion collisions. The model allows us to calculate thermodynamic properties such as phase transitions as well as the distribution of fragments at disassembly. In…

Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…

For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…

The dynamics of compressible liquid-vapor flow depends sensitively on the microscale behavior at the phase boundary. We consider a sharp-interface approach, and propose a multiscale model to describe liquid-vapor flow accurately, without…

Biological processes involve a variety of spatial and temporal scales. A holistic understanding of many biological processes therefore requires multi-scale models which capture the relevant properties on all these scales. In this manuscript…

Significant progress has been made on the model development for simulating turbulent reacting flows. As a consequence, we are currently in a position where key-physical aspects of fairly complex combustion processes are well understood at a…

Dynamical decoupling is a technique aimed at suppressing the interaction between a quantum system and its environment by applying frequent unitary operations on the system alone. In the present paper, we analytically study the dynamical…

A set of programs for the numerical simulation of the diffusion decomposition processes was developed by using simulation methods, kinetic and particle method. The complex has been validated on the model system Ni-Al by the growth of -phase…

We study models of correlated percolation where there are constraints on the occupation of sites that mimic force-balance, i.e. for a site to be stable requires occupied neighboring sites in all four compass directions in two dimensions. We…

A multi-scale model is presented for predicting the magnitude and rate of powder blending in a rotating drum blender. The model combines particle diffusion coefficient correlations from the literature with advective flow field information…

Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…

Systems design processes are increasingly reliant on simulation models to inform design decisions. A pervasive issue within the systems engineering community is trusting in the models used to make decisions about complex systems. This work…