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We propose an easy-to-implement iterative method for resolving the implicit (or semi-implicit) schemes arising in solving reaction-diffusion (RD) type equations. We formulate the nonlinear time implicit scheme as a min-max saddle point problem and then apply the primal-dual hybrid gradient (PDHG) method. Suitable precondition matrices are applied to the PDHG method to accelerate the convergence of algorithms under different circumstances. Furthermore, our method is applicable to various discrete numerical schemes with high flexibility. From various numerical examples tested in this paper, the proposed method converges properly and can efficiently produce numerical solutions with sufficient accuracy. [ABSTRACT FROM AUTHOR]

This paper deals with the implementation of high order semi-Lagrangian particle methods to handle high dimensional Vlasov–Poisson systems. It is based on recent developments in the numerical analysis of particle methods and the paper focuses on specific algorithmic features to handle large dimensions. The methods are tested with uniform particle distributions in particular against a recent multi-resolution wavelet based method on a 4D plasma instability case and a 6D gravitational case. Conservation properties, accuracy and computational costs are monitored. The excellent accuracy/cost trade-off shown by the method opens new perspective for accurate simulations of high dimensional kinetic equations by particle methods. [ABSTRACT FROM AUTHOR]

This paper introduces two families of A-stable algorithms for the integration of y ′ = F ( y , t ) y : the extended predictor–corrector (EPC) and the exponential–linear (EL) methods. The structure of the algorithm families are described, and the method of derivation of the coefficients presented. The new algorithms are then tested on a simple deterministic problem and a Monte Carlo isotopic evolution problem. The EPC family is shown to be only second order for systems of ODEs. However, the EPC-RK45 algorithm had the highest accuracy on the Monte Carlo test, requiring at least a factor of 2 fewer function evaluations to achieve a given accuracy than a second order predictor–corrector method (center extrapolation / center midpoint method) with regards to Gd-157 concentration. Members of the EL family can be derived to at least fourth order. The EL3 and the EL4 algorithms presented are shown to be third and fourth order respectively on the systems of ODE test. In the Monte Carlo test, these methods did not overtake the accuracy of EPC methods before statistical uncertainty dominated the error. The statistical properties of the algorithms were also analyzed during the Monte Carlo problem. The new methods are shown to yield smaller standard deviations on final quantities as compared to the reference predictor–corrector method, by up to a factor of 1.4. [ABSTRACT FROM AUTHOR]

This paper introduces stochastic weighted particle algorithms for the solution of multi-compartment population balance equations. In particular, it presents a class of fragmentation weight transfer functions which are constructed such that the number of computational particles stays constant during fragmentation events. The weight transfer functions are constructed based on systems of weighted computational particles and each of it leads to a stochastic particle algorithm for the numerical treatment of population balance equations. Besides fragmentation, the algorithms also consider physical processes such as coagulation and the exchange of mass with the surroundings. The numerical properties of the algorithms are compared to the direct simulation algorithm and an existing method for the fragmentation of weighted particles. It is found that the new algorithms show better numerical performance over the two existing methods especially for systems with significant amount of large particles and high fragmentation rates. [ABSTRACT FROM AUTHOR]

• A linearly operator splitting algorithm is proposed for the nonlocal VCH equation. • The energy stabilities for both subproblems are proved. • The stability and convergence of the operator splitting algorithm are studied. • A semi-implicit SDC method is further used to improve time accuracy. Recently, the viscous Cahn-Hilliard (VCH) equation has been proposed as a phenomenological continuum model for phase separation in glass and polymer systems where intermolecular friction forces become important. Compared with the classical local VCH model, the nonlocal VCH model equipped with nonlocal diffusion operator can describe more practical phenomena for modeling phase transitions of microstructures in materials. This paper presents a high order fast explicit method based on operator splitting and spectral deferred correction (SDC) for solving the nonlocal VCH equation. We start with a second-order operator splitting spectral scheme, which is based on the Fourier spectral method and the strong stability preserving Runge-Kutta (SSP-RK) method. The scheme takes advantage of applying the fast Fourier transform (FFT) and avoiding nonlinear iteration. The stability and convergence analysis of the obtained numerical scheme are analyzed. To improve the temporal accuracy, the semi-implicit SDC method is then introduced. Various numerical simulations are performed to validate the accuracy and efficiency of the proposed method. [ABSTRACT FROM AUTHOR]

• A new algorithm incorporates model reduction in the spatial and temporal domains. • We study parabolic problems with heterogeneous coefficients and rough initial data. • We derive convergence analysis that weakly depends on the heterogeneous coefficients. • The convergence is rigorously studied, which greatly improves the current result. • Extensive numerical tests are performed to show the fast convergence of our algorithm. We propose in this paper the Wavelet-based Edge Multiscale Parareal (WEMP) Algorithm to solve parabolic equations with heterogeneous coefficients efficiently. This algorithm combines the advantages of multiscale methods that can deal with heterogeneity in the spatial domain effectively, and the strength of parareal algorithms for speeding up time evolution problems when sufficient processors are available. We derive the convergence rate of this algorithm in terms of the mesh size in the spatial domain, the level parameter used in the multiscale method, the coarse-scale time step and the fine-scale time step. Extensive numerical tests are presented to demonstrate the performance of our algorithm, which verify our theoretical results perfectly. [ABSTRACT FROM AUTHOR]

• A neural network enhanced Boltzmann model is proposed. • The mechanical and neural models are unified into a differentiable architecture and the neural- ODE-type training strategy is constructed. • A general numerical scheme is designed to solve the universal Boltzmann equation. • Numerical experiments of homogeneous and inhomogeneous systems are provided to validate the current method. One of the biggest challenges for simulating the Boltzmann equation is the evaluation of fivefold collision integral. Given the recent successes of deep learning and the availability of efficient tools, it is an obvious idea to try to substitute the calculation of the collision operator by the evaluation of a neural network. However, it is unlcear whether this preserves key properties of the Boltzmann equation, such as conservation, invariances, the H-theorem, and fluid-dynamic limits. In this paper, we present an approach that guarantees the conservation properties and the correct fluid dynamic limit at leading order. The concept originates from a recently developed scientific machine learning strategy which has been named "universal differential equations". It proposes a hybridization that fuses the deep physical insights from classical Boltzmann modeling and the desirable computational efficiency from neural network surrogates. The construction of the method and the training strategy are demonstrated in detail. We conduct an asymptotic analysis and illustrate the multi-scale applicability of the method. The numerical algorithm for solving the neural network-enhanced Boltzmann equation is presented as well. Several numerical test cases are investigated. The results of numerical experiments show that the time-series modeling strategy enjoys the training efficiency on this supervised learning task. [ABSTRACT FROM AUTHOR]

• First dynamical low-rank algorithm that is mass, momentum, and energy conservative. • Can be combined with an explicit integrator that maintains conservation. • Conserves the underlying continuity equations in addition to the invariants. • Low-rank breaks the curse of dimensionality for high-dimensional kinetic equations. The primary challenge in solving kinetic equations, such as the Vlasov equation, is the high-dimensional phase space. In this context, dynamical low-rank approximations have emerged as a promising way to reduce the high computational cost imposed by such problems. However, a major disadvantage of this approach is that the physical structure of the underlying problem is not preserved. In this paper, we propose a dynamical low-rank algorithm that conserves mass, momentum, and energy as well as the corresponding continuity equations. We also show how this approach can be combined with a conservative time and space discretization. [ABSTRACT FROM AUTHOR]

• Parallel-in-time algorithms are developed for direct-adjoint loops. • Parallelization-in-time is feasible for linear and non-linear adjoint looping. • Theoretical scalings are available to assess the speedup a-priori. Parallel-in-time methods are developed to accelerate the direct-adjoint looping procedure. Particularly, we utilize the Paraexp algorithm, previously developed to integrate equations forward in time, to accelerate the direct-adjoint looping that arises from gradient-based optimization. We consider both linear and non-linear governing equations and exploit the linear, time-varying nature of the adjoint equations. Gains in efficiency are seen across all cases, showing that a Paraexp based parallel-in-time approach is feasible for the acceleration of direct-adjoint studies. This signifies a possible approach to further increase the run-time performance for optimization studies that either cannot be parallelized in space or are at their limit of efficiency gains for a parallel-in-space approach. Code demonstrating the algorithms considered in this paper is available. [ABSTRACT FROM AUTHOR]

• We propose a novel numerical algorithm for solving the Cahn-Hilliard-Navier-Stokes (CHNS) equations. • The scheme is second-order and linear while preserving the energy dissipation law. • The proposed scheme only requires solving linear systems, and the solution existence and uniqueness are guaranteed. • The proposed scheme obeys an energy dissipation law in the original variables. In this paper, we consider the Cahn-Hilliard equation coupled with the incompressible Navier-Stokes equation, usually known as the Cahn-Hilliard-Navier-Stokes (CHNS) system. The CHNS system has been widely embraced to investigate the dynamics of a binary fluid mixture. By utilizing the modified leap-frog time-marching method, we propose a novel numerical algorithm for solving the CHNS system in an efficient and accurate manner. This newly proposed scheme has several advantages. First of all, the proposed scheme is linear in time and space, such that only a linear algebraic system needs to be solved at each time-marching step, making it extremely efficient. Also, the existence and uniqueness of numerical solutions are guaranteed for any time step size. In addition, the scheme is unconditionally energy stable with second-order accuracy in time and spectral accuracy in space, such that relatively large temporal and spatial mesh sizes can be used to obtain reliable numerical solutions. The rigorous proofs for the unconditional energy stable property and solution existence and uniqueness are given. Furthermore, we present several numerical examples to test the proposed numerical algorithm and illustrate its accuracy and efficiency. The differences of coarsening dynamics between the Cahn-Hilliard equation and the Cahn-Hilliard-Navier-Stokes equations have been investigated as well. [ABSTRACT FROM AUTHOR]

In recent years the kinetic Fokker-Planck approach for modeling gas flows has become increasingly popular. In the Fokker-Planck ansatz the collision integral of the Boltzmann equation is approximated by a Fokker-Planck operator in velocity space. Instead of solving the resulting Fokker-Planck equation directly, the underlying random process is modeled, which leads to an efficient stochastic solution algorithm. Despite the attention to the Fokker-Planck ansatz, the modeling of polyatomic gases has been addressed only in a few works. In this paper a scheme is presented to extend arbitrary monatomic Fokker-Planck models to model polyatomic species. A master equation approach is used to model internal energy relaxation, but instead of solving the master equation directly, the underlying random process is simulated. Three different models are suggested to describe internal particle energies as continuous scalars or as a set of discrete energy levels. The proposed models are applied on different test cases to demonstrate their accuracy. Within the bounds of expectations, a very good agreement with reference DSMC simulations is achieved. • A Master equation approach is applied to model internal energy relaxation. • Three models of varying fidelity are constructed to describe internal energy states. • Prediction of vibrational energy levels consistent with the Larsen-Borgnakke model. • Test cases show very good agreement with reference DSMC simulations. [ABSTRACT FROM AUTHOR]