Related papers: Length scales coupling for nonlinear dynamical pro…
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…
We present an application of equation-free computation to the coarse-grained feedback linearization problem of nonlinear systems described by microscopic/stochastic simulators. Feedback linearization with pole placement requires the…
We propose a dynamic coarse-graining (CG) scheme for mapping heterogeneous polymer fluids onto extremely CG models in a dynamically consistent manner. The idea is to use as target function for the mapping a wave-vector dependent mobility…
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…
Starting from the detailed catalytic mechanism of a biocatalyst we provide a coarse-graining procedure which, by construction, is thermodynamically consistent. This procedure provides stoichiometries, reaction fluxes (rate laws), and…
Certain sequences of peptoid polymers (synthetic analogs of peptides) assemble into bilayer nanosheets via a nonequilibrium assembly pathway of adsorption, compression, and collapse at an air-water interface. As with other large-scale…
Long-range spin-spin interactions are known to generate non-equilibrium dynamics which can squeeze the collective spin of a quantum spin ensemble in a scalable manner, leading to states whose metrologically useful entanglement grows with…
We present simulations of the dynamic and temperature dependent behavior of Micro-Electro-Mechanical Systems (MEMS) by utilizing recently developed parallel codes which enable a coupling of length scales. The novel techniques used in this…
A model reduction technique based on an optimization principle is employed to coarse-grain inviscid, incompressible fluid dynamics in two dimensions. In this reduction the spectrally-truncated vorticity equation defines the microdynamics,…
In soft matter systems the local displacement field can be accessed directly by video microscopy enabling one to compute local strain fields and hence the elastic moduli using a coarse-graining procedure. We study this process for a simple…
Mixing grains with different properties is a remarkably challenging process, relevant to many industrial applications. Rotating drums have been used extensively as model systems to study granular media flow and mixing and segregation.…
In this paper, we examine how to build coarse-grain transport models consistently from the kinetic to fluid regimes. The internal energy of the gas particles is described through a state-to-state approach. A kinetic equation allows us to…
In this paper, we propose a multicontinuum homogenization approach for nonlinear problems involving dynamically evolving multiscale media. The main idea of the proposed approach is that one of the fine-scale variables defines continua. It…
The integral equation coarse-graining (IECG) approach is a promising high-level coarse-graining (CG) method for polymer melts, with variable resolution from soft spheres to multi CG sites, which preserves the structural and thermodynamical…
Empirical modelling often aims for the simplest model consistent with the data. A new technique is presented which quantifies the consistency of the model dynamics as a function of location in state space. As is well-known, traditional…
Many real-world systems studied are governed by complex, nonlinear dynamics. By modeling these dynamics, we can gain insight into how these systems work, make predictions about how they will behave, and develop strategies for controlling…
Starting from a coarse-grained map of a quantum many-body system, we construct the inverse map that assigns a microscopic state to a coarse-grained state based on the maximum entropy principle. Assuming unitary evolution in the microscopic…
Using the recently introduced Molecular Dynamics Lattice Gas (MDLG) approach, we test fluctuations of coarse-grained quantities. We show that as soon as the system can no longer be considered an ideal gas fluctuations fail to diminish upon…
Additional physics beyond standard hydrodynamics is needed to fully model the intracluster medium (ICM); however, as we move to more sophisticated models, it is important to consider the role of magnetic fields and the way the fluid…
A major current challenge poses the systematic construction of coarse-grained models that are dynamically consistent, and, moreover, might be used for systems driven out of thermal equilibrium. Here we present a novel prescription that…