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Supersonic combustion plays a vital role in various applications, including scramjets, dual-mode ramjets, and pulse detonation engines. However, the flame characteristics can vary significantly, depending on the application. To model…
Dynamic density functionals (DDFs) are popular tools for studying the dynamical evolution of inhomogeneous polymer systems. Here, we present a systematic evaluation of a set of diffusive DDF theories by comparing their predictions with data…
The research of innovative methods aimed at reducing costs and shortening the time needed for simulation, going beyond conventional approaches based on Monte Carlo methods, has been sparked by the development of collision simulations at the…
Partial energy fluctuations are known tools to reconstruct microcanonical heat capacities. For experimental applications, approximations have been developed to infer fluctuations at freeze out from the observed fragment partitions. The…
We consider a coupled system composed of a linear differential-algebraic equation (DAE) and a linear large-scale system of ordinary differential equations where the latter stands for the dynamics of numerous identical particles. Replacing…
Dynamical matching occurs in a variety of important organic chemical reactions. It is observed to be a result of a potential energy surface (PES) having specific geometric features. In particular, a region of relative flatness where…
Deriving governing equations of complex physical systems based on first principles can be quite challenging when there are certain unknown terms and hidden physical mechanisms in the systems. In this work, we apply a deep learning…
The dynamical cluster-decay model (DCM) is developed further for the decay of hot and rotating compound nuclei (CN) formed in light heavy-ion reactions. The model is worked out in terms of only one parameter, namely the neck-length…
This study presents a dynamic modeling approach for precipitation in electrolyte systems, focusing on the crystallization of an aromatic amine through continuous processes. A novel model, integrating equilibrium and crystallization…
In this technical note, we consider a dynamic linear, cantilevered rectangular plate. The evolutionary PDE model is given by the fourth order plate dynamics (via the spatial biharmonic operator) with clamped-free-free-free boundary…
Developments in dynamical systems theory provides new support for the macroscale modelling of pdes and other microscale systems such as Lattice Boltzmann, Monte Carlo or Molecular Dynamics simulators. By systematically resolving subgrid…
The electrochemical reduction of atmospheric CO$_2$ into high-energy molecules with renewable energy is a promising avenue for energy storage that can take advantage of existing infrastructure especially in areas where sustainable…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
A novel phase-field for ductile fracture model is presented. The model is developed within a consistent variational framework in the context of finite-deformation kinematics. A novel coalescence dissipation introduces a new coupling…
As metabolomics datasets are becoming larger and more complex, there is an increasing need for model-based data integration and analysis to optimally leverage these data. Dynamical models of metabolism allow for the integration of…
When performing large-scale, high-performance computations of multi-physics applications, it is common to limit the complexity of physics sub-models comprising the simulation. For a hierarchical system of coal boiler simulations a…
A mesoscopic coarse-grain model for computationally-efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elastic chains of beads, with multiparticle collision dynamics for…
In this paper, we extend and analyze a Bayesian hierarchical spatio-temporal model for physical systems. A novelty is to model the discrepancy between the output of a computer simulator for a physical process and the actual process values…
Traditionally, calcium dynamics in neurons are modeled using partial differential equations (PDEs) and ordinary differential equations (ODEs). The PDE component focuses on reaction-diffusion processes, while the ODE component addresses…
We study the transverse cracking of the 90 degree ply in [0/90] cross-ply laminates by means of a discrete element method. To model the 90 degree ply a two-dimensional triangular lattice of springs is constructed where nodes of the lattice…