Related papers: Reduced-Order Computational Model for the Molecula…
-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…
We report simulation results on melts of entangled linear polymers confined in a free-standing thin film. We study how the geometric constraints imposed by the confinement alter the entanglement state of the system compared to the…
We present a reduced order method (ROM) based on proper orthogonal decomposition (POD) for the viscous Burgers' equation and the incompressible Navier-Stokes equations discretized using an implicit-explicit hybrid discontinuous…
We propose a non-intrusive Deep Learning-based Reduced Order Model (DL-ROM) capable of capturing the complex dynamics of mechanical systems showing inertia and geometric nonlinearities. In the first phase, a limited number of high fidelity…
In the paper a novel stochastic algorithm designed to study of chain-like bodies dynamics is introduced. This algorithm models chain movements induced by the tension propagation and its main idea relies on the sequentialization of each…
The present study focuses on a subject of significant interest in fluid dynamics: the identification of a model with decreased computational complexity from numerical code output using Koopman operator theory. A reduced-order modelling…
A Gaussian process (GP)-based methodology is proposed to emulate complex dynamical computer models (or simulators). The method relies on emulating the numerical flow map of the system over an initial (short) time step, where the flow map is…
In this paper we describe a numerical algorithm for integrating the multicomponent, reacting, compressible Navier-Stokes equations, targeted for direct numerical simulation of combustion phenomena. The algorithm addresses two shortcomings…
The present works is focused on studying bifurcating solutions in compressible fluid dynamics. On one side, the physics of the problem is thoroughly investigated using high-fidelity simulations of the compressible Navier-Stokes equations…
The paper introduces a reduced order model (ROM) for numerical integration of a dynamical system which depends on multiple parameters. The ROM is a projection of the dynamical system on a low dimensional space that is both problem-dependent…
Quantum algorithms reformulate computational problems as quantum evolutions in a large Hilbert space. Most quantum algorithms assume that the time-evolution is perfectly unitary and that the full Hilbert space is available. However, in…
In this paper we establish a new efficient method for simulating polymer-solvent systems which combines a lattice Boltzmann approach for the fluid with a continuum molecular dynamics (MD) model for the polymer chain. The two parts are…
Representations of multivariate functions with low-dimensional functions that depend on subsets of original coordinates (corresponding of different orders of coupling) are useful in quantum dynamics and other applications, especially where…
Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for…
An oxidation process is simulated for a bundle of metal tubes in a cross-flow. A fluid flow is governed by the incompressible Navier-Stokes equations. To describe the transport of oxygen, the corresponding convection-diffusion equation is…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
We present an adaptive reduced-order model for the efficient time-resolved simulation of fluid-structure interaction problems with complex and non-linear deformations. The model is based on repeated linearizations of the structural balance…
Multi-component polymer mixtures are ubiquitous in biological self-organization but are notoriously difficult to study computationally. Plagued by both slow single molecule relaxation times and slow equilibration within dense mixtures,…
This chapter gives a self-contained review of the how standard open quantum system Hamiltonians can be mapped analytically onto representations in which the environments appear as one dimensional harmonic chains with nearest neighbour…