scholarly journals Iterative Solvers for EMI Models

2020 ◽  
pp. 70-86
Author(s):  
Miroslav Kuchta ◽  
Kent-André Mardal
Keyword(s):  
Domain Decomposition ◽  
Degrees Of Freedom ◽  
Computational Cost ◽  
Iterative Solution ◽  
Iterative Solvers ◽  
Material Parameters ◽  
Time Stepping ◽  
Link Type ◽  
Solution Algorithms ◽  
Primal Formulation

Abstract This chapter deals with iterative solution algorithms for the four EMI formulations derived in (17, Chapter 10.1007/978-3-030-61157-6_5). Order optimal monolithic solvers robust with respect to material parameters, the number of degrees of freedom of discretization as well as the time-stepping parameter are presented and compared in terms of computational cost. Domain decomposition solver for the single-dimensional primal formulation is discussed.

scholarly journals The mathematics of the total alkalinity–<i>p</i>H equation: pathway to robust and universal solution algorithms

2013 ◽  
Vol 6 (1) ◽  
pp. 2087-2136
Author(s):  
G. Munhoven
Keyword(s):  
Positive Root ◽  
A Priori ◽  
Computational Cost ◽  
Iterative Solution ◽  
Polynomial Equation ◽  
Original Method ◽  
Total Alkalinity ◽  
Solution Algorithms ◽  
Biogeochemical Models ◽  
Cubic Polynomial

Abstract. The total alkalinity–pH equation, which relates total alkalinity and pH for a given set of total concentrations of the acid-base systems that contribute to total alkalinity in a given water sample, is reviewed and its mathematical properties established. We prove that the equation function is strictly monotone and always has exactly one positive root. Different commonly used approximations are discussed and compared. An original method to derive appropriate initial values for the iterative solution of the cubic polynomial equation based upon carbonate-borate-alkalinity is presented. We then review different methods that have been used to solve the total alkalinity–pH equation, with a main focus on biogeochemical models. The shortcomings and limitations of these methods are made out and discussed. We then present two variants of a new, robust and universally convergent algorithm to solve the total alkalinity–pH equation. This algorithm does not require any a priori knowledge of the solution. The iterative procedure is shown to converge from any starting value to the physical solution. The extra computational cost for the convergence security is only 10–15% compared to the fastest algorithm in our test series.

scholarly journals Mathematics of the total alkalinity–pH equation – pathway to robust and universal solution algorithms: the SolveSAPHE package v1.0.1

2013 ◽  
Vol 6 (4) ◽  
pp. 1367-1388 ◽  
Author(s):  
G. Munhoven
Keyword(s):  
Positive Root ◽  
A Priori ◽  
Computational Cost ◽  
Iterative Solution ◽  
Polynomial Equation ◽  
Original Method ◽  
Total Alkalinity ◽  
Solution Algorithms ◽  
Biogeochemical Models ◽  
Cubic Polynomial

Abstract. The total alkalinity–pH equation, which relates total alkalinity and pH for a given set of total concentrations of the acid–base systems that contribute to total alkalinity in a given water sample, is reviewed and its mathematical properties established. We prove that the equation function is strictly monotone and always has exactly one positive root. Different commonly used approximations are discussed and compared. An original method to derive appropriate initial values for the iterative solution of the cubic polynomial equation based upon carbonate-borate-alkalinity is presented. We then review different methods that have been used to solve the total alkalinity–pH equation, with a main focus on biogeochemical models. The shortcomings and limitations of these methods are made out and discussed. We then present two variants of a new, robust and universally convergent algorithm to solve the total alkalinity–pH equation. This algorithm does not require any a priori knowledge of the solution. SolveSAPHE (Solver Suite for Alkalinity-PH Equations) provides reference implementations of several variants of the new algorithm in Fortran 90, together with new implementations of other, previously published solvers. The new iterative procedure is shown to converge from any starting value to the physical solution. The extra computational cost for the convergence security is only 10–15% compared to the fastest algorithm in our test series.

Driving Torsion Scans with Wavefront Propagation

2020 ◽  
Author(s):  
Yudong Qiu ◽  
Daniel Smith ◽  
Chaya Stern ◽  
mudong feng ◽  
Lee-Ping Wang
Keyword(s):  
Potential Energy ◽  
Force Field ◽  
Degrees Of Freedom ◽  
Computational Cost ◽  
Initial Guess ◽  
Field Development ◽  
Force Field Development ◽  
Wavefront Propagation ◽  
Open Source Software Package

<div>The parameterization of torsional / dihedral angle potential energy terms is a crucial part of developing molecular mechanics force fields.</div><div>Quantum mechanical (QM) methods are often used to provide samples of the potential energy surface (PES) for fitting the empirical parameters in these force field terms.</div><div>To ensure that the sampled molecular configurations are thermodynamically feasible, constrained QM geometry optimizations are typically carried out, which relax the orthogonal degrees of freedom while fixing the target torsion angle(s) on a grid of values.</div><div>However, the quality of results and computational cost are affected by various factors on a non-trivial PES, such as dependence on the chosen scan direction and the lack of efficient approaches to integrate results started from multiple initial guesses.</div><div>In this paper we propose a systematic and versatile workflow called \textit{TorsionDrive} to generate energy-minimized structures on a grid of torsion constraints by means of a recursive wavefront propagation algorithm, which resolves the deficiencies of conventional scanning approaches and generates higher quality QM data for force field development.</div><div>The capabilities of our method are presented for multi-dimensional scans and multiple initial guess structures, and an integration with the MolSSI QCArchive distributed computing ecosystem is described.</div><div>The method is implemented in an open-source software package that is compatible with many QM software packages and energy minimization codes.</div>

Fast Conjugate Heat Transfer Simulation of Long Transient Flexible Operations Using Adaptive Time Stepping

2018 ◽  
Vol 140 (9) ◽  
Author(s):  
R. Maffulli ◽  
L. He ◽  
P. Stein ◽  
G. Marinescu
Keyword(s):  
Heat Transfer ◽  
Conjugate Heat Transfer ◽  
Time Derivative ◽  
Computational Cost ◽  
Strong Impact ◽  
Time Step ◽  
Time Stepping ◽  
Adaptive Time ◽  
Fully Coupled ◽  
Adaptive Time Stepping

The emerging renewable energy market calls for more advanced prediction tools for turbine transient operations in fast startup/shutdown cycles. Reliable numerical analysis of such transient cycles is complicated by the disparity in time scales of the thermal responses in fluid and solid domains. Obtaining fully coupled time-accurate unsteady conjugate heat transfer (CHT) results under these conditions would require to march in both domains using the time-step dictated by the fluid domain: typically, several orders of magnitude smaller than the one required by the solid. This requirement has strong impact on the computational cost of the simulation as well as being potentially detrimental to the accuracy of the solution due to accumulation of round-off errors in the solid. A novel loosely coupled CHT methodology has been recently proposed, and successfully applied to both natural and forced convection cases that remove these requirements through a source-term based modeling (STM) approach of the physical time derivative terms in the relevant equations. The method has been shown to be numerically stable for very large time steps with adequate accuracy. The present effort is aimed at further exploiting the potential of the methodology through a new adaptive time stepping approach. The proposed method allows for automatic time-step adjustment based on estimating the magnitude of the truncation error of the time discretization. The developed automatic time stepping strategy is applied to natural convection cases under long (2000 s) transients: relevant to the prediction of turbine thermal loads during fast startups/shutdowns. The results of the method are compared with fully coupled unsteady simulations showing comparable accuracy with a significant reduction of the computational costs.

An accurate method to include lubrication forces in numerical simulations of dense Stokesian suspensions

2015 ◽  
Vol 769 ◽  
pp. 369-386 ◽  
Author(s):  
A. Lefebvre-Lepot ◽  
B. Merlet ◽  
T. N. Nguyen
Keyword(s):  
Short Range ◽  
Degrees Of Freedom ◽  
Computational Cost ◽  
Parameter Tuning ◽  
Accurate Method ◽  
Spherical Particles ◽  
Particle Model ◽  
Stokesian Dynamics ◽  
New Feature ◽  
The Many

We address the problem of computing the hydrodynamic forces and torques among $N$ solid spherical particles moving with given rotational and translational velocities in Stokes flow. We consider the original fluid–particle model without introducing new hypotheses or models. Our method includes the singular lubrication interactions which may occur when some particles come close to one another. The main new feature is that short-range interactions are propagated to the whole flow, including accurately the many-body lubrication interactions. The method builds on a pre-existing fluid solver and is flexible with respect to the choice of this solver. The error is the error generated by the fluid solver when computing non-singular flows (i.e. with negligible short-range interactions). Therefore, only a small number of degrees of freedom are required and we obtain very accurate simulations within a reasonable computational cost. Our method is closely related to a method proposed by Sangani & Mo (Phys. Fluids, vol. 6, 1994, pp. 1653–1662) but, in contrast with the latter, it does not require parameter tuning. We compare our method with the Stokesian dynamics of Durlofsky et al. (J. Fluid Mech., vol. 180, 1987, pp. 21–49) and show the higher accuracy of the former (both by analysis and by numerical experiments).

Numerical Solution of a Wave Propagation Problem Along Plate Structures Based on the Isogeometric Approach

2018 ◽  
Vol 26 (01) ◽  
pp. 1750030 ◽  
Author(s):  
V. Hernández ◽  
J. Estrada ◽  
E. Moreno ◽  
S. Rodríguez ◽  
A. Mansur
Keyword(s):  
Degrees Of Freedom ◽  
Eigenvalue Problems ◽  
Computational Cost ◽  
Dispersion Curves ◽  
Wave Number ◽  
Spline Functions ◽  
Shape Functions ◽  
B Spline ◽  
Generalized Eigenvalue ◽  
Generalized Eigenvalue Problems

Ultrasonic guided waves propagating along large structures have great potential as a nondestructive evaluation method. In this context, it is very important to obtain the dispersion curves, which depend on the cross-section of the structure. In this paper, we compute dispersion curves along infinite isotropic plate-like structures using the semi-analytical method (SAFEM) with an isogeometric approach based on B-spline functions. The SAFEM method leads to a family of generalized eigenvalue problems depending on the wave number. For a prescribed wave number, the solution of this problem consists of the nodal displacement vector and the frequency of the guided wave. In this work, the results obtained with B-splines shape functions are compared to the numerical SAFEM solution with quadratic Lagrange shape functions. Advantages of the isogeometric approach are highlighted and include the smoothness of the displacement field components and the computational cost of solving the corresponding generalized eigenvalue problems. Finally, we investigate the convergence of Lagrange and B-spline approaches when the number of degrees of freedom grows. The study shows that cubic B-spline functions provide the best solution with the smallest relative errors for a given number of degrees of freedom.

Toward a Minimal Dynamic Model of a 6-DOF Parallel Robot

1997 ◽  
Author(s):  
L. Beji ◽  
M. Pascal ◽  
P. Joli
Keyword(s):  
Dynamic Model ◽  
Degrees Of Freedom ◽  
Equations Of Motion ◽  
Computational Cost ◽  
Closed Form Solution ◽  
Parallel Robot ◽  
Form Solution ◽  
Lagrangian Formalism ◽  
Inverse Kinematic Problem ◽  
Geometrical Properties

Abstract In this paper, an architecture of a six degrees of freedom (dof) parallel robot and three limbs is described. The robot is called Space Manipulator (SM). In a first step, the inverse kinematic problem for the robot is solved in closed form solution. Further, we need to inverse only a 3 × 3 passive jacobian matrix to solve the direct kinematic problem. In a second step, the dynamic equations are derived by using the Lagrangian formalism where the coordinates are the passive and active joint coordinates. Based on geometrical properties of the robot, the equations of motion are derived in terms of only 9 coordinates related by 3 kinematic constraints. The computational cost of the obtained dynamic model is reduced by using a minimum set of base inertial parameters.

Fictitious Domain Solution of Frequency Response Problems

1999 ◽  
Author(s):  
Sudarsanam Chellappa ◽  
Giuseppe C. A. DeRose ◽  
Alejandro R. Diaz
Keyword(s):  
Frequency Response ◽  
Meshless Method ◽  
Degrees Of Freedom ◽  
Convergence Rates ◽  
Iterative Solvers ◽  
Fictitious Domain ◽  
Solution Technique ◽  
Two Dimensional ◽  
Solution Strategy ◽  
Arbitrary Geometries

Abstract This paper discusses an alternative solution strategy for frequency response problems in elasticity. This strategy uses a meshless method, derived in a periodic domain setting, extended to allow the analysis of arbitrary geometries with the use of a fictitious domain. This solution technique is designed to solve problems with a large number of degrees of freedom and it requires the use of iterative solvers where preconditioning is necessary for reasonable convergence rates. Two dimensional examples illustrating this approach are provided.

A Weighted Rearranged Spectral Equation Method for Structural Model Updating

1995 ◽  
Author(s):  
José Roberto F. Arruda ◽  
Carlson Antonio M. Verçosa
Keyword(s):  
Degrees Of Freedom ◽  
Structural Model ◽  
Model Updating ◽  
Structural Connectivity ◽  
Computational Cost ◽  
Force Balance ◽  
Dynamic Force ◽  
Stiffness Coefficients ◽  
Spring System ◽  
Spectral Equation

Abstract A new structural model updating method based on the dynamic force balance is presented. The method consists of rearranging the spectral equation so that measured modes and natural frequencies can be used to compute directly updated stiffness coefficients. The proposed method preserves both the structural connectivity and reciprocity, which translate into sparsity and symmetry of the stiffness matrix, respectively. Large changes in small-valued stiffness coefficients are avoided using parameter weighting in the rearranged spectral equation solution. It is shown that the proposed method produces results which are similar to the results obtained using Alvar Kabe’s method, with the advantages of simpler formulation and smaller computational cost. A simple example of an 8 degrees-of-freedom mass-spring system, originally used by Kabe to present his method, is used here to evaluate the proposed method.

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