Related papers: Systematic derivation of hybrid coarse-grained mod…
This work describes a new 1D hybrid approach for modeling atmospheric pressure discharges featuring complex chemistry. In this approach electrons are described fully kinetically using Particle-In-Cell/Monte-Carlo (PIC/MCC) scheme, whereas…
Explaining the emergence of stochastic irreversible macroscopic dynamics from time-reversible deterministic microscopic dynamics is one of the key problems in philosophy of physics. The Mori-Zwanzig projection operator formalism, which is…
In numerical modeling of the Earth System, many processes remain unknown or ill represented (let us quote sub-grid processes, the dependence to unknown latent variables or the non-inclusion of complex dynamics in numerical models) but…
We develop a systematic coarse-graining procedure which establishes the connection between models of mixtures of immiscible fluids at different length and time scales. We start from the Cahn-Hilliard model of spinodal decomposition in a…
Scientific analysis often relies on the ability to make accurate predictions of a system's dynamics. Mechanistic models, parameterized by a number of unknown parameters, are often used for this purpose. Accurate estimation of the model…
We discuss the role coarse-grained models play in the investigation of the structure and thermodynamics of bilayer membranes, and we place them in the context of alternative approaches. Because they reduce the degrees of freedom and employ…
Coarse-grained (CG) modeling has gained significant attention in recent years due to its wide applicability in enhancing the spatiotemporal scales of molecular simulations. While CG simulations, often performed with Hamiltonian mechanics,…
This work explores the trade-off between the number of samples required to accurately build models of dynamical systems and the degradation of performance in various control objectives due to a coarse approximation. In particular, we show…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…
This work uses the Mori-Zwanzig (M-Z) formalism, a concept originating from non-equilibrium statistical mechanics, as a basis for the development of coarse-grained models of turbulence. The mechanics of the generalized Langevin equation…
Reduced Order Models (ROMs) of complex, nonlinear dynamical systems often require closure, which is the process of representing the contribution of the unresolved physics on the resolved physics. The Mori-Zwanzig (M-Z) procedure allows one…
With the birth of quantum information science, many tools have been developed to deal with many-body quantum systems. Although a complete description of such systems is desirable, it will not always be possible to achieve this goal, as the…
A new technique to derive delay models from systems of partial differential equations, based on the Mori-Zwanzig formalism, is used to derive a delay difference equation model for the Atlantic Multidecadal Oscillation. The Mori-Zwanzig…
Motivated by the occurrence of "shattering" mass-loss observed in purely continuous fragmentation models, this work concerns the development and the mathematical analysis of a new class of hybrid discrete--continuous fragmentation models.…
Multiscale molecular modeling is widely applied in scientific research of molecular properties over large time and length scales. Two specific challenges are commonly present in multiscale modeling, provided that information between the…
Several recently proposed semi--automatic and fully--automatic coarse--graining schemes for polymer simulations are discussed. All these techniques derive effective potentials for multi--atom units or super--atoms from atomistic…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
In this work, we apply, for the first time to spatially inhomogeneous flows, a recently developed data-driven learning algorithm of Mori-Zwanzig (MZ) operators, which is based on a generalized Koopman's description of dynamical systems. The…
The direct deep learning simulation for multi-scale problems remains a challenging issue. In this work, a novel higher-order multi-scale deep Ritz method (HOMS-DRM) is developed for thermal transfer equation of authentic composite materials…