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In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…

A novel meshing scheme, based on regular tetra-kai-decahedron, also referred to as truncated octahedron, cells is presented for use in spatial topology optimization. A tetra-kai-decahedron mesh ensures face connectivity between elements…

Computational Engineering, Finance, and Science · Computer Science 2022-02-04 Nikhil Singh , Anupam Saxena

Lead optimization in drug discovery requires efficiently navigating vast chemical space through iterative cycles to enhance molecular properties while preserving structural similarity to the original lead compound. Despite recent advances,…

Machine Learning · Computer Science 2025-09-29 Ziqing Wang , Yibo Wen , William Pattie , Xiao Luo , Weimin Wu , Jerry Yao-Chieh Hu , Abhishek Pandey , Han Liu , Kaize Ding

We present a new framework for the simultaneous optimiziation of both the topology as well as the relative density grading of cellular structures and materials, also known as lattices. Due to manufacturing constraints, the optimization…

Computational Engineering, Finance, and Science · Computer Science 2025-05-27 Jonathan Stollberg , Tarun Gangwar , Oliver Weeger , Dominik Schillinger

This paper presents a seamless algorithm for the application of the multilevel Monte Carlo (MLMC) method to the ensemble transform particle filter (ETPF). The algorithm uses a combination of optimal coupling transformations between coarse…

Numerical Analysis · Mathematics 2017-06-15 Alastair Gregory , Colin Cotter

In this paper, we present a novel second-order accurate Arbitrary-Lagrangian-Eulerian (ALE) finite volume scheme on moving nonconforming polygonal grids, in order to avoid the typical mesh distortion caused by shear flows in Lagrangian-type…

Numerical Analysis · Mathematics 2017-10-31 Elena Gaburro , Michael Dumbser , Manuel J. Castro

Topology optimization for general materials is correctly formulated as a bi-level knapsack problem, which is considered to be NP-hard in global optimization and computer science. By using canonical duality theory (CDT) developed by the…

Optimization and Control · Mathematics 2018-08-15 David Yang Gao

Optimization of materials performance for specific applications often requires balancing multiple aspects of materials functionality. Even for the cases where generative physical model of material behavior is known and reliable, this often…

Materials Science · Physics 2021-12-15 Arpan Biswas , Anna N. Morozovska , Maxim Ziatdinov , Eugene A. Eliseev , Sergei V. Kalinin

We develop an Optimal Transportation Meshfree (OTM) particle method for advection-diffusion in which the concentration or density of the diffusive species is approximated by Dirac measures. We resort to an incremental variational principle…

Numerical Analysis · Mathematics 2017-03-08 Livio Fedeli , Anna Pandolfi , Michael Ortiz

Capturing the interaction between objects that have an extreme difference in Young s modulus or geometrical scale is a highly challenging topic for numerical simulation. One of the fundamental questions is how to build an accurate…

Computational Engineering, Finance, and Science · Computer Science 2019-10-01 Yupeng Jiang , Minchen Li , Chenfanfu Jiang , Fernando Alonso-marroquin

In this paper we present a conservative cell-centered Lagrangian finite volume scheme for the solution of the hyper-elasticity equations on unstructured multidimensional grids. The starting point of the new method is the Eucclhyd scheme,…

Numerical Analysis · Mathematics 2021-04-07 Walter Boscheri , Raphaël Loubère , Pierre-Henri Maire

We present the numerical methods and GPU-accelerated implementation underlying a Total Lagrangian finite element framework for finite-deformation flexible multibody dynamics, introduced in the companion paper [1]. The framework supports…

Computational Engineering, Finance, and Science · Computer Science 2026-05-04 Zhenhao Zhou , Ruochun Zhang , Ganesh Arivoli , Dan Negrut

This paper introduces a sharp-interface approach to simulating fluid-structure interaction involving flexible bodies described by general nonlinear material models and across a broad range of mass density ratios. This new flexible-body…

This paper is devoted to the theoretical and numerical investigation of an augmented Lagrangian method for the solution of optimization problems with geometric constraints. Specifically, we study situations where parts of the constraints…

Optimization and Control · Mathematics 2022-04-20 Xiaoxi Jia , Christian Kanzow , Patrick Mehlitz , Gerd Wachsmuth

This paper presents a method for the optimization of multi-component structures comprised of two and three materials considering large motion sliding contact and separation along interfaces. The structural geometry is defined by an explicit…

Optimization and Control · Mathematics 2017-01-24 Matthew Lawry , Kurt Maute

Topology optimization (TO) serves as a widely applied structural design approach to tackle various engineering problems. Nevertheless, sensitivity-based TO methods usually struggle with solving strongly nonlinear optimization problems. By…

Machine Learning · Computer Science 2025-06-16 Jun Yang , Shintaro Yamasaki

In this article, we present various numerical methods to solve multi-contact problems within the Non-Smooth Discrete Element Method. The techniques considered to solve the frictional unilateral conditions are based both on the bi-potential…

Numerical Analysis · Mathematics 2012-04-27 Serge Dumont

In this paper we present a new family of high order accurate Arbitrary-Lagrangian-Eulerian (ALE) one-step ADER-WENO finite volume schemes for the solution of nonlinear systems of conservative and non-conservative hyperbolic partial…

Numerical Analysis · Mathematics 2015-06-18 Walter Boscheri , Michael Dumbser

Compressible Mooney-Rivlin theory has been used to model hyperelastic solids, such as rubber and porous polymers, and more recently for the modeling of soft tissues for biomedical tissues, undergoing large elastic deformations. We propose a…

Numerical Analysis · Mathematics 2025-10-20 Suzanne M. Shontz , Stephen A. Vavasis

Particle-based methods are a practical tool in computational fluid dynamics, and novel types of methods have been proposed. However, widely developed Lagrangian-type formulations suffer from the nonuniform distribution of particles, which…

Fluid Dynamics · Physics 2025-03-26 Takeharu Matsuda , Satoshi Ii