Related papers: Reduced-Order Computational Model for the Molecula…
The simulation of viscoelastic time-evolution problems described by a large number of internal variables and with a large spectrum of relaxation times requires high computational resources for their resolution. Furthermore, the internal…
Multi-component polymer systems are of interest in organic photovoltaic and drug delivery applications, among others where diverse morphologies influence performance. An improved understanding of morphology classification, driven by…
This study aims at finding a method for constructing molecular dynamics like models using the formalism of cellular automata for fast simulation of fluid dynamic systems (including compressible phenomena). In as much as the results…
This paper presents a novel non-linear model reduction method: Probabilistic Manifold Decomposition (PMD), which provides a powerful framework for constructing non-intrusive reduced-order models (ROMs) by embedding a high-dimensional system…
Adding flexible polymers to a Newtonian solvent confers complex properties to the resulting solution. The additional complexity substantially increases the computational cost of numerical simulations, which often makes them prohibitively…
It has been established that the entangled polymer dynamics can be reasonably described by single chain models such as tube and slip-link models. Although the entanglement effect is a result of the hard-core interaction between chains,…
The trade-off between model fidelity and computational cost remains a central challenge in the computational modeling of extrusion-based 3D printing, particularly for real time optimization and control. Although high fidelity simulations…
A reduced-order model based on Proper Orthogonal Decomposition (POD) is proposed for the bidomain equations of cardiac electrophysiology. Its accuracy is assessed through electrocardiograms in various configurations, including myocardium…
We develop off-lattice simulations of semiflexible polymer chains subjected to applied mechanical forces using Markov Chain Monte Carlo. Our approach models the polymer as a chain of fixed-length bonds, with configurations updated through…
Conventional molecular dynamics simulations macromolecules require long computational times because the most interesting motions are very slow compared with the fast oscillations of bond lengths and bond angles that limit the integration…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
We present a novel formulation for mesh-free, reduced-order simulation of deformable hyperelastic objects. Existing work in reduced-order elastodynamic simulation represents the input geometry by either meshes, which can be difficult to…
In this paper, we present a data-driven reduced order model of viscous Moore-Greitzer (MG) partial differential equation (PDE) by threading together ideas from principal component analysis (PCA) and autoencoder neural networks to sparse…
Quantum many-body control is among most challenging problems in quantum science, due to computational complexity of related underlying problems. We propose an efficient approach for solving a class of control problems for many-body quantum…
Several physical systems in condensed matter have been modeled approximating their constituent particles as hard objects. The hard spheres model has been indeed one of the cornerstones of the computational and theoretical description in…
The paper deals with the developing of the methodological backgrounds for the modeling and simulation of complex dynamical objects. Such backgrounds allow us to perform coordinate transformation and formulate the algorithm of its usage for…
This paper presents the first application of the direct parametrisation method for invariant manifolds to a fully coupled multiphysics problem involving the nonlinear vibrations of deformable structures subjected to an electrostatic field.…
High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on…
This paper puts forth several closure models for the proper orthogonal decomposition (POD) reduced order modeling of fluid flows. These new closure models, together with other standard closure models, are investigated in the numerical…
We examine entanglements using monomer contacts between pairs of chains in a Brownian-dynamics simulation of a polymer melt. A map of contact positions with respect to the contacting monomer numbers (i,j) shows clustering in small regions…