Related papers: DYNASOR -- A tool for extracting dynamical structu…
We present Decapodes, a diagrammatic tool for representing, composing, and solving partial differential equations. Decapodes provides an intuitive diagrammatic representation of the relationships between variables in a system of equations,…
Dissipative Particle Dynamics (DPD) is a popular simulation model for investigating hydrodynamic behavior of systems with non-negligible equilibrium thermal fluctuations. DPD employs soft core repulsive interactions between the system…
Current research efforts in aeroelasticity aim at including higher fidelity aerodynamic results into the simulation frameworks. In the present effort, the Python--based Fluid--Structure Interaction framework of the well known SU2 code has…
In applied sciences, we often deal with deterministic simulation models that are too slow for simulation-intensive tasks such as calibration or real-time control. In this paper, an emulator for a generic dynamic model, given by a system of…
We present TDS Simulator, a new software tool aimed at modelling thermal desorption spectroscopy (TDS) experiments. TDS is a widely used technique for quantifying key characteristics of hydrogen-material interactions, such as diffusivity…
To study discrete dynamical systems of different types --- deterministic, statistical and quantum --- we develop various approaches. We introduce the concept of a system of discrete relations on an abstract simplicial complex and develop…
Hadronic spectral densities are important quantities whose non-perturbative knowledge allows for calculating phenomenologically relevant observables, such as inclusive hadronic cross-sections and non-leptonic decay-rates. The extraction of…
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…
We present an end-to-end differentiable molecular simulation framework (DIMOS) for molecular dynamics and Monte Carlo simulations. DIMOS easily integrates machine-learning-based interatomic potentials and implements classical force fields…
This letter presents a method to reduce the computational demands of including second-order dynamics sensitivity information into the Differential Dynamic Programming (DDP) trajectory optimization algorithm. An approach to DDP is developed…
This paper explores a mathematical technique for deriving dynamical invariants (i.e. constants of motion) in time-dependent gravitational potentials. The method relies on the construction of a canonical transformation that removes the…
Active fluids generate spontaneous, often chaotic mesoscale flows. Harnessing these flows to drive embedded soft materials into structures with controlled length scales and lifetimes is a key challenge at the interface between the fields of…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
Differential Dynamic Microscopy (DDM) is the combination of optical microscopy to statistical analysis to obtain information about the dynamical behaviour of a variety of samples spanning from soft matter physics to biology. In DDM, the…
The microstructure of materials evolves through chemical reactions and mechanical stress, often strongly coupled in phenomena such as pressure solution or crystallization pressure. This article presents MASKE: a simulator to address the…
An open-source, Python-based Temporal Analysis of Products (TAP) reactor simulation and processing program is introduced. TAPsolver utilizes algorithmic differentiation for the calculation of highly accurate derivatives, which are used to…
Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly…
We present a continuum model trained on molecular dynamics (MD) simulations for cellular membranes composed of an arbitrary number of lipid types. The model is constructed within the formalism of dynamic density functional theory and can be…
Diffusion models have demonstrated exceptional performances in various fields of generative modeling, but suffer from slow sampling speed due to their iterative nature. While this issue is being addressed in continuous domains, discrete…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…