Related papers: Stochastic boundary conditions for molecular dynam…

We study the problem of the boundary conditions in the numerical simulation of closed and open quantum systems, described by a Schr\"odinger equation. On one hand, we show that a closed quantum system is defined by local boundary…

Sample-based learning model predictive control (LMPC) strategies have recently attracted attention due to their desirable theoretical properties and their good empirical performance on robotic tasks. However, prior analysis of LMPC…

This paper presents a molecular dynamics simulation of an inelastic gas, where collisions between molecules are characterized by a coefficient of restitution less than unity. The simulation employs an event-driven algorithm to efficiently…

Molecular dynamics (MD) simulations represent a powerful investigation tool in the field of soft matter. By using shear flows, one can probe the bulk rheology of complex fluids, also beyond the linear response regime, in a way that imitates…

A recently introduced particle-based model for fluid dynamics with continuous velocities is generalized to model fluids with excluded volume effects. This is achieved through the use of biased stochastic multi-particle collisions which…

Controlling stochastic systems with unknown dynamics and under complex specifications is specially challenging in safety-critical settings, where performance guarantees are essential. We propose a data-driven policy synthesis framework that…

We examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary hard-sphere system. This study is an extension of our…

Thermodynamic probes can be used to deduce microscopic internal dynamics of nanoscale quantum systems. Several direct entropy measurement protocols based on charge transport measurements have been proposed and experimentally applied to…

A roughly constant temperature over a wide range of densities is maintained in molecular clouds through radiative heating and cooling. An isothermal equation of state is therefore frequently employed in molecular cloud simulations. However,…

A Waveguide Port Boundary Condition (WPBC) based on the restriction of the approximation space is presented in the context of Finite Element Analysis. As well as reducing the computational domain in the same manner as the traditional WPBC,…

This paper presents a stochastic model predictive controller (SMPC) for linear time-invariant systems in the presence of additive disturbances. The distribution of the disturbance is unknown and is assumed to have a bounded support. A…

Simulation-based calibration checking (SBC) refers to the validation of an inference algorithm and model implementation through repeated inference on data simulated from a generative model. In the original and commonly used approach, the…

We review progress towards direct simulation of quantum dynamics in many-body systems, using recently developed stochastic gauge techniques. We consider master equations, canonical ensemble calculations and reversible quantum dynamics are…

We consider the problem of extracting safe environments and controllers for reach-avoid objectives for systems with known state and control spaces, but unknown dynamics. In a given environment, a common approach is to synthesize a…

This work is concerned with synthesizing safety controllers for discrete-time nonlinear systems beyond polynomials with unknown mathematical models using the notion of k-inductive control barrier certificates (k-CBCs). Conventional CBC…

A thermodynamically consistent particle-based model for fluid dynamics with continuous velocities and a non-ideal equation of state is presented. Excluded volume interactions are modeled by means of biased stochastic multiparticle…

This article analyzes the formulation of space-time continuous hyperbolic hydrodynamic models for systems of interacting particles moving on a lattice, by connecting their local stochastic lattice dynamics to the formulation of an…

This article is about molecular simulation. However, the theoretical results apply for general overdamped Langevin dynamics simulations. Molecular simulation is often used for determining the stability of a complex (e.g., ligand-receptor).…

Colloidal solutions posses a wide range of time and length scales, so that it is unfeasible to keep track of all of them within a single simulation. As a consequence some form of coarse-graining must be applied. In this work we use the…

We address the issue of control of a stochastic two-component granulation process in pharmaceutical applications through using Stochastic Model Predictive Control (SMPC) and model reduction to obtain the desired particle distribution. We…