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Register a new userStochastic and Coarse-Grained Two-Dimensional Modeling of Directional Particle Movement
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We study the evolution of interacting groups of agents in two-dimensional geometries. We introduce a microscopic stochastic model that includes floor fields modeling the global flow of individual groups as well as local interaction rules. From this microscopic model we derive an analytically-tractable system of conservation laws that governs the evolution of the macroscopic densities. Numerical simulations show good agreement between the system of conservation laws and the microscopic model, though the latter is slightly more diffusive. We conclude by deriving second-order corrections to the system of conservation laws.
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A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is transferable. It is here applied to determine the structure of several polymeric systems, which have different parameter values, such as molecular length, monomeric structure, local flexibility, and thermodynamic conditions. When the pair distribution function obtained from this procedure is compared with the results from a full atomistic simulation, it shows quantitative agreement. Moreover, the multiscale procedure accurately captures both large and local scale properties while remaining computationally advantageous.
For the planning of large pedestrian facilities, the movement of pedestrians in various situations has to be modelled. Many tools for pedestrian planning are based on cellular automata (CA), discrete in space and time, some use self driven pargticles (SDP), continuous in space and time. It is common experience that CA have problems with modelling sharp bends in wide corridors. They tend to move the pedestrians to the innermost lanes far too strongly, thereby reducing the capacity of the facility. With SDP, the problem seems to be less pronounced but still present. With CA, we compare the performance of two standard shortest distance based static floors on 90 and 180 degree bends with a newly defined one. For SDP, we demonstrate how variations in the modeling of the momentary destination of the agents influence trajectories and capacity.
Obtaining coarse-grained models that accurately incorporate finite-size effects is an important open challenge in the study of complex, multi-scale systems. We apply Langevin regression, a recently developed method for finding stochastic differential equation (SDE) descriptions of realistically-sampled time series data, to understand finite-size effects in the Kuramoto model of coupled oscillators. We find that across the entire bifurcation diagram, the dynamics of the Kuramoto order parameter are statistically consistent with an SDE whose drift term has the form predicted by the Ott-Antonsen ansatz in the $Nto infty$ limit. We find that the diffusion term is nearly independent of the bifurcation parameter, and has a magnitude decaying as $N^{-1/2}$, consistent with the central limit theorem. This shows that the diverging fluctuations of the order parameter near the critical point are driven by a bifurcation in the underlying drift term, rather than increased stochastic forcing.
Modeling a high-dimensional Hamiltonian system in reduced dimensions with respect to coarse-grained (CG) variables can greatly reduce computational cost and enable efficient bottom-up prediction of main features of the system for many applications. However, it usually experiences significantly altered dynamics due to loss of degrees of freedom upon coarse-graining. To establish CG models that can faithfully preserve dynamics, previous efforts mainly focused on equilibrium systems. In contrast, various soft matter systems are known out of equilibrium. Therefore, the present work concerns non-equilibrium systems and enables accurate and efficient CG modeling that preserves non-equilibrium dynamics and is generally applicable to any non-equilibrium process and any observable of interest. To this end, the dynamic equation of a CG variable is built in the form of the non-stationary generalized Langevin equation (nsGLE) to account for the dependence of non-equilibrium processes on the initial conditions, where the two-time memory kernel is determined from the data of the two-time auto-correlation function of the non-equilibrium trajectory-averaged observable of interest. By embedding the non-stationary non-Markovian process in an extended stochastic framework, an explicit form of the non-stationary random noise in the nsGLE is introduced, and the cost is significantly reduced for solving the nsGLE to predict the non-equilibrium dynamics of the CG variable. To prove and exploit the equivalence of the nsGLE and extended dynamics, the memory kernel is parameterized in a two-time exponential expansion. A data-driven hybrid optimization process is proposed for the parameterization, a non-convex and high-dimensional optimization problem.
The present work concerns the transferability of coarse-grained (CG) modeling in reproducing the dynamic properties of the reference atomistic systems across a range of parameters. In particular, we focus on implicit-solvent CG modeling of polymer solutions. The CG model is based on the generalized Langevin equation, where the memory kernel plays the critical role in determining the dynamics in all time scales. Thus, we propose methods for transfer learning of memory kernels. The key ingredient of our methods is Gaussian process regression. By integration with the model order reduction via proper orthogonal decomposition and the active learning technique, the transfer learning can be practically efficient and requires minimum training data. Through two example polymer solution systems, we demonstrate the accuracy and efficiency of the proposed transfer learning methods in the construction of transferable memory kernels. The transferability allows for out-of-sample predictions, even in the extrapolated domain of parameters. Built on the transferable memory kernels, the CG models can reproduce the dynamic properties of polymers in all time scales at different thermodynamic conditions (such as temperature and solvent viscosity) and for different systems with varying concentrations and lengths of polymers.
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