Related papers: From molecular dynamics to kinetic models: data-dr…
Small integration time steps limit molecular dynamics (MD) simulations to millisecond time scales. Markov state models (MSMs) and equation-free approaches learn low-dimensional kinetic models from MD simulation data by performing…
This work introduces a stochastic hierarchical optimization framework inspired by Sloppy Model theory for the efficient calibration of physical models. Central to this method is the use of a reduced Hessian approximation, which identifies…
We apply the general results of the kinetic theory of systems with long-range interactions to particular systems of physical interest. We consider repulsive and attractive power-law potentials of interaction r^{-\gamma} with \gamma<d in a…
This paper explores a novel data-driven approach based on recent developments in Koopman operator theory and dynamic mode decomposition (DMD) for modeling signalized intersections. Vehicular flow and queue formation on signalized…
Complete and physically adequate analytical and semi-analytical solutions have been obtained using a practical dimensionless form of kinetic equation assuming azimuthal symmetry and Maxwellian distributions of target plasma species.…
Modern scientific computational methods are undergoing a transformative change; big data and statistical learning methods now have the potential to outperform the classical first-principles modeling paradigm. This book bridges this…
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a universal, computationally efficient coarse-grained (CG) model…
Understanding the set of elementary steps and kinetics in each reaction is extremely valuable to make informed decisions about creating the next generation of catalytic materials. With physical and mechanistic complexity of industrial…
Grad's method is used on the linearized Boltzmann collision operator to derive the most general expressions for the collision coefficients for a multi-component, multi-temperature plasma up to rank-2. In doing so, the collision coefficients…
By means of hybrid multi-particle collsion--particle-in-cell (MPC-PIC) simulations we study the dynamical scaling of energy and density correlations at equilibrium in moderately coupled 2D and quasi 1D plasmas. We find that the predictions…
The first kinetic study of transient growth for a collisionless homogeneous Maxwellian plasma in a uniform magnetic field is presented. A system which is linearly stable may display transient growth if the linear operator describing its…
We introduce a combined molecular dynamics (MD) and quantum trajectories (QT) code to simulate the effects of near-resonant optical fields on state-vector evolution and particle motion in a collisional system. In contrast to collisionless…
The hybrid kinetic-ion fluid-electron plasma model is widely used to study challenging multi-scale problems in space and laboratory plasma physics. Here, a novel conservative scheme for this model employing implicit particle-in-cell…
In this paper we explore how concepts of high-dimensional data compression via random projections onto lower-dimensional spaces can be applied for tractable simulation of certain dynamical systems modeling complex interactions. In such…
Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…
Dimensionality reduction represents a crucial step in extracting meaningful insights from Molecular Dynamics (MD) simulations. Conventional approaches, including linear methods such as principal component analysis as well as various…
Charged particle transport is an important energy transport mode in the combustion process of inertial confinement fusion plasma. On the one hand, charged particles inside the hot spot have a strong non-equilibrium effect, so it is…
The motion of a fully ionized plasma of electrons and ions is generally governed by the Vlasov-Maxwell-Landau system. We prove the global existence of solutions near Maxwellians to the Cauchy problem of the system for the long-range…
The Landau collision integral is often considered the gold standard in the context of kinetic plasma simulation due to its conservative properties, despite challenges involved in its discretization. The primary challenge when implementing…
Robotic manipulation can greatly benefit from the data efficiency, robustness, and predictability of model-based methods if robots can quickly generate models of novel objects they encounter. This is especially difficult when effects like…